************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 17:14:39 2019 Host name : nazare087.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 3.000 ******************************************************************* *********** 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 0.80909068 Isotope 1 3 : 0.00000000 0.00000000 -2.19090932 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f] F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 12.0000 95 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.1909093222 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8090906778 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 : 1.587532 0.000000 Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.587532 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 12.913317 0.000000 1.000000 0.000000 IC 12.913317 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 39136.27 MHz ( 1.305445 cm-1) @ Nuclear repulsion energy : 9.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li pz 7 6 Li pz 10 7 Li pz 13 8 Li dxx 14 9 Li dyy 17 10 Li dzz 19 11 Li dxx 20 12 Li dyy 23 13 Li dzz 25 14 Li fxxz 28 15 Li fyyz 33 16 Li fzzz 35 17 F s 36 18 F s 37 19 F s 38 20 F s 39 21 F pz 42 22 F pz 45 23 F pz 48 24 F dxx 49 25 F dyy 52 26 F dzz 54 27 F dxx 55 28 F dyy 58 29 F dzz 60 30 F fxxz 63 31 F fyyz 68 32 F fzzz 70 Symmetry B1 ( 2) 33 Li px 5 34 Li px 8 35 Li px 11 36 Li dxz 16 37 Li dxz 22 38 Li fxxx 26 39 Li fxyy 29 40 Li fxzz 31 41 F px 40 42 F px 43 43 F px 46 44 F dxz 51 45 F dxz 57 46 F fxxx 61 47 F fxyy 64 48 F fxzz 66 Symmetry B2 ( 3) 49 Li py 6 50 Li py 9 51 Li py 12 52 Li dyz 18 53 Li dyz 24 54 Li fxxy 27 55 Li fyyy 32 56 Li fyzz 34 57 F py 41 58 F py 44 59 F py 47 60 F dyz 53 61 F dyz 59 62 F fxxy 62 63 F fyyy 67 64 F fyzz 69 Symmetry A2 ( 4) 65 Li dxy 15 66 Li dxy 21 67 Li fxyz 30 68 F dxy 50 69 F dxy 56 70 F fxyz 65 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.70908813 1.80232214 6.01189955 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 1.16 seconds Total CPU time used in HERMIT: 1.21 seconds Total wall time used in HERMIT: 0.20 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 -26.383097 -2.496950 -1.598498 -0.721150 -0.182008 -0.107498 Huckel EWMO eigenvalues for symmetry : 2 -0.735913 -0.124087 Huckel EWMO eigenvalues for symmetry : 3 -0.735913 -0.124087 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:14:39 2019 Host name : nazare087.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 0.37 seconds WALL time used in FORMSUP is 0.05 seconds @ 1 -106.875861744 1.71D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.975166 @ MULPOP Li 0.88; F -0.88; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.955444531 9.15D-01 -7.96D-02 4 1 1 0 Virial theorem: -V/T = 2.015545 @ MULPOP Li 0.51; F -0.51; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -106.980093311 9.08D-02 -2.46D-02 4 1 1 0 Virial theorem: -V/T = 2.001611 @ MULPOP Li 0.55; F -0.55; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.980920062 2.24D-02 -8.27D-04 4 1 1 0 Virial theorem: -V/T = 2.000375 @ MULPOP Li 0.56; F -0.56; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.980988004 3.63D-03 -6.79D-05 4 1 1 0 Virial theorem: -V/T = 2.000550 @ MULPOP Li 0.56; F -0.56; ----------------------------------------------------------------------------- @ 6 -106.980991572 6.18D-04 -3.57D-06 4 1 1 0 Virial theorem: -V/T = 2.000567 @ MULPOP Li 0.56; F -0.56; ----------------------------------------------------------------------------- @ 7 -106.980991677 1.13D-04 -1.05D-07 4 1 1 0 Virial theorem: -V/T = 2.000567 @ MULPOP Li 0.56; F -0.56; ----------------------------------------------------------------------------- @ 8 -106.980991679 2.66D-05 -2.07D-09 4 1 1 0 Virial theorem: -V/T = 2.000568 @ MULPOP Li 0.56; F -0.56; ----------------------------------------------------------------------------- @ 9 -106.980991679 4.40D-06 -1.23D-10 4 1 1 0 Virial theorem: -V/T = 2.000568 @ MULPOP Li 0.56; F -0.56; ----------------------------------------------------------------------------- @ 10 -106.980991679 9.77D-07 -3.62D-12 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.980991678850 9.77D-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 -26.10982826 -2.43715531 -1.37415850 -0.49492262 -0.00500457 0.06272965 0.10412788 0.18463262 0.22787306 0.31407462 0.37581421 0.53109464 0.72086287 0.75626388 0.77191781 0.92712604 1.08235713 1.30787272 1.39100133 2.06167341 2.51566990 3.03758964 4.01372264 4.48784166 2 B1 -0.47101906 0.03756378 0.12996876 0.27573872 0.37539191 0.71877110 0.75355585 0.91819815 0.95436867 1.24983156 2.74487800 4.32203326 7.55643697 7.56122319 9.17610439 9.40872508 3 B2 -0.47101906 0.03756378 0.12996876 0.27573872 0.37539191 0.71877110 0.75355585 0.91819815 0.95436867 1.24983156 2.74487800 4.32203326 7.55643697 7.56122319 9.17610439 9.40872508 4 A2 0.22787306 0.72086287 0.77191781 2.51566990 7.56241634 9.09162454 E(LUMO) : -0.00500457 au (symmetry 1) - E(HOMO) : -0.47101906 au (symmetry 2) ------------------------------------------ gap : 0.46601449 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.550 0.083 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.980991678850 @ Nuclear repulsion: 9.000000000000 @ Electronic energy: -115.980991678850 @ Final gradient norm: 0.000000976923 Date and time (Linux) : Wed Oct 9 17:14:39 2019 Host name : nazare087.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 0.9964 0.0381 0.0134 -0.0280 -0.0007 0.0631 2 Li :s 0.0004 -0.0026 -0.1595 -0.5085 0.3035 0.3101 0.8846 3 Li :s 0.0018 -0.0157 0.0168 0.0761 -0.4359 -0.0846 1.2432 4 Li :s -0.0002 0.0008 0.0791 0.2780 1.0316 0.2459 -2.8713 5 Li :pz 0.0048 -0.1358 -0.1915 -0.6369 -0.2812 0.1918 -0.4951 6 Li :pz -0.0026 0.0734 0.0884 0.3547 0.0095 -0.9806 -0.3829 7 Li :pz -0.0018 0.0517 0.0751 0.2542 -0.2967 1.2611 0.4917 8 Li :dxx -0.0002 0.0029 0.0092 0.0233 0.0215 -0.0149 -0.0646 9 Li :dyy -0.0002 0.0029 0.0092 0.0233 0.0215 -0.0149 -0.0646 10 Li :dzz 0.0006 -0.0110 -0.0075 -0.0227 0.0230 0.0409 -0.1003 11 Li :dxx -0.0003 0.0014 0.0071 0.0101 -0.0659 0.0438 0.2303 12 Li :dyy -0.0003 0.0014 0.0071 0.0101 -0.0659 0.0438 0.2303 13 Li :dzz -0.0001 0.0031 0.0043 0.0446 -0.0277 -0.1157 0.4409 14 Li :fxxz 0.0000 0.0027 0.0039 0.0081 -0.0029 0.0308 0.0078 15 Li :fyyz 0.0000 0.0027 0.0039 0.0081 -0.0029 0.0308 0.0078 16 Li :fzzz 0.0003 -0.0012 -0.0010 0.0005 0.0000 0.0317 0.0124 17 F :s 0.9947 -0.0010 0.0097 0.0026 -0.0006 0.0013 -0.0007 18 F :s -0.0183 0.0199 -0.9366 0.0727 -0.0255 -0.0529 0.0202 19 F :s 0.0069 -0.0049 -0.0033 -0.0092 0.0022 -0.0111 0.0105 20 F :s -0.0029 0.0469 0.0027 0.1053 -0.0298 -0.0030 -0.0441 21 F :pz -0.0006 -0.0121 0.0210 0.9141 0.0271 -0.0014 0.0308 22 F :pz -0.0002 -0.0017 0.0175 0.0047 -0.0020 -0.0113 -0.0074 23 F :pz 0.0014 -0.0137 -0.0079 0.0204 0.0090 0.0464 -0.0331 29 F :dzz 0.0029 -0.0019 -0.0066 -0.0151 0.0011 -0.0073 0.0093 Orbital 8 9 10 11 12 13 14 1 Li :s -0.0677 0.0000 -0.0376 -0.1359 0.1275 0.0000 0.0053 2 Li :s -0.7684 0.0000 0.1915 0.1988 -0.1886 0.0000 0.2120 3 Li :s -0.5358 -0.0000 -0.0161 -0.4472 -0.4734 -0.0000 -0.4186 4 Li :s 1.5280 -0.0000 -0.1263 1.7950 -0.8720 0.0000 0.1218 5 Li :pz 0.8901 -0.0000 -1.6719 -1.6537 -3.2394 -0.0000 -1.3450 6 Li :pz -1.9505 0.0000 2.8149 1.4885 3.1057 0.0000 0.1764 7 Li :pz 0.4474 0.0000 -0.0127 0.4160 0.8142 0.0000 0.6824 8 Li :dxx 0.0682 0.1192 0.1307 0.1362 -0.3188 -0.6060 -0.0749 9 Li :dyy 0.0682 -0.1192 0.1307 0.1362 -0.3188 0.6060 -0.0749 10 Li :dzz 0.0617 -0.0000 -0.2007 0.4375 -0.0335 -0.0000 0.0190 11 Li :dxx -0.3823 -0.5803 -0.2796 -0.5242 0.5870 0.3927 0.0935 12 Li :dyy -0.3823 0.5803 -0.2796 -0.5242 0.5870 -0.3927 0.0935 13 Li :dzz 0.2077 -0.0000 0.7095 -0.9205 0.1684 -0.0000 -0.4175 14 Li :fxxz 0.0776 0.0249 -0.0742 -0.1066 -0.1554 0.2808 0.4693 15 Li :fyyz 0.0776 -0.0249 -0.0742 -0.1066 -0.1554 -0.2808 0.4693 16 Li :fzzz 0.0962 -0.0000 -0.1380 -0.0657 -0.2638 -0.0000 -0.3061 17 F :s 0.0020 -0.0000 -0.0208 0.0103 -0.0093 -0.0000 -0.0393 18 F :s 0.0860 -0.0000 -0.2515 0.1353 0.1241 -0.0000 -0.1463 19 F :s 0.0340 -0.0000 0.1108 -0.0317 -0.0687 -0.0000 -0.0360 20 F :s -0.3014 0.0000 -0.5885 0.1427 1.0973 0.0000 1.5224 21 F :pz -0.0923 0.0000 -0.1253 -0.0132 -0.2948 0.0000 0.2329 22 F :pz -0.0514 -0.0000 0.1275 -0.0187 0.1679 -0.0000 0.0134 23 F :pz 0.0520 -0.0000 -0.3552 0.2126 -0.4025 -0.0000 -0.2174 24 F :dxx 0.0035 -0.0004 0.0124 -0.0047 -0.0056 0.0014 0.0006 25 F :dyy 0.0035 0.0004 0.0124 -0.0047 -0.0056 -0.0014 0.0006 26 F :dzz 0.0021 0.0000 0.0112 -0.0019 -0.0035 0.0000 0.0007 27 F :dxx 0.0204 -0.0031 0.0821 -0.0197 -0.0505 -0.0031 -0.0320 28 F :dyy 0.0204 0.0031 0.0821 -0.0197 -0.0505 0.0031 -0.0320 29 F :dzz 0.0347 -0.0000 0.0822 -0.0326 -0.0719 -0.0000 -0.0408 30 F :fxxz 0.0043 0.0003 -0.0090 0.0011 -0.0124 0.0005 -0.0014 31 F :fyyz 0.0043 -0.0003 -0.0090 0.0011 -0.0124 -0.0005 -0.0014 32 F :fzzz 0.0033 0.0000 -0.0086 0.0011 -0.0117 0.0000 -0.0009 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.2513 -0.2758 0.2134 0.0028 3.6962 0.2724 -0.0000 2 Li :px 0.0742 0.4974 1.6239 0.7639 -3.9846 -0.2588 0.0000 3 Li :px 0.1008 -1.0748 -1.1673 -0.2906 -0.6977 -0.0723 -0.0000 4 Li :dxz -0.0206 -0.0208 0.0271 -0.2418 -0.1799 1.0913 0.0000 5 Li :dxz -0.0374 0.1443 -0.3508 1.1867 0.2101 -0.7792 -0.0000 6 Li :fxxx 0.0032 -0.0179 -0.0563 -0.0231 0.1964 0.1095 0.2041 7 Li :fxyy 0.0032 -0.0179 -0.0563 -0.0231 0.1964 0.1095 -0.6124 8 Li :fxzz -0.0076 -0.0131 -0.0587 -0.0565 0.1872 -0.4288 0.0000 9 F :px -0.9120 0.0685 -0.1066 -0.2871 -0.1167 -0.0271 0.0000 10 F :px 0.0041 0.0081 0.0019 0.1750 0.0235 0.0249 -0.0000 11 F :px -0.0527 -0.0005 -0.0094 -0.2388 -0.0755 0.1504 -0.0000 13 F :dxz 0.0111 -0.0009 -0.0017 -0.0096 -0.0133 -0.0303 0.0000 14 F :fxxx -0.0005 -0.0006 -0.0001 -0.0131 -0.0020 -0.0024 0.0001 15 F :fxyy -0.0005 -0.0006 -0.0001 -0.0131 -0.0020 -0.0024 -0.0003 16 F :fxzz -0.0014 -0.0006 -0.0003 -0.0129 -0.0007 -0.0021 -0.0000 Orbital 8 9 10 11 1 Li :px -3.4514 4.7300 -0.8907 1.4232 2 Li :px 1.1585 -1.1486 0.2737 -0.8048 3 Li :px 1.5106 -2.1936 0.3908 -0.5266 4 Li :dxz -0.9914 -0.6039 -0.4733 0.7066 5 Li :dxz 0.2111 0.0779 -0.4672 -0.0882 6 Li :fxxx 0.3185 -0.3177 0.0370 -0.0494 7 Li :fxyy 0.3185 -0.3177 0.0370 -0.0494 8 Li :fxzz -0.4789 -0.7899 -0.4591 0.3278 9 F :px 0.2743 0.1514 -0.2080 0.2402 10 F :px 0.0494 0.0168 -1.5445 -0.1040 11 F :px 0.6563 0.5116 2.4199 -0.9437 12 F :dxz 0.0170 0.0096 0.0081 -0.0048 13 F :dxz -0.0229 -0.0380 0.0450 1.1062 14 F :fxxx -0.0049 -0.0025 0.1045 0.0139 15 F :fxyy -0.0049 -0.0025 0.1045 0.0139 16 F :fxzz -0.0038 -0.0003 0.1047 0.0114 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.2513 -0.2758 0.2134 0.0028 3.6962 0.2724 0.0000 2 Li :py 0.0742 0.4974 1.6239 0.7639 -3.9846 -0.2588 0.0000 3 Li :py 0.1008 -1.0748 -1.1673 -0.2906 -0.6977 -0.0723 -0.0000 4 Li :dyz -0.0206 -0.0208 0.0271 -0.2418 -0.1799 1.0913 0.0000 5 Li :dyz -0.0374 0.1443 -0.3508 1.1867 0.2101 -0.7792 -0.0000 6 Li :fxxy 0.0032 -0.0179 -0.0563 -0.0231 0.1964 0.1095 -0.6124 7 Li :fyyy 0.0032 -0.0179 -0.0563 -0.0231 0.1964 0.1095 0.2041 8 Li :fyzz -0.0076 -0.0131 -0.0587 -0.0565 0.1872 -0.4288 -0.0000 9 F :py -0.9120 0.0685 -0.1066 -0.2871 -0.1167 -0.0271 0.0000 10 F :py 0.0041 0.0081 0.0019 0.1750 0.0235 0.0249 -0.0000 11 F :py -0.0527 -0.0005 -0.0094 -0.2388 -0.0755 0.1504 -0.0000 13 F :dyz 0.0111 -0.0009 -0.0017 -0.0096 -0.0133 -0.0303 0.0000 14 F :fxxy -0.0005 -0.0006 -0.0001 -0.0131 -0.0020 -0.0024 -0.0003 15 F :fyyy -0.0005 -0.0006 -0.0001 -0.0131 -0.0020 -0.0024 0.0001 16 F :fyzz -0.0014 -0.0006 -0.0003 -0.0129 -0.0007 -0.0021 -0.0000 Orbital 8 9 10 11 1 Li :py -3.4514 4.7300 -0.8907 1.4232 2 Li :py 1.1585 -1.1486 0.2737 -0.8048 3 Li :py 1.5106 -2.1936 0.3908 -0.5266 4 Li :dyz -0.9914 -0.6039 -0.4733 0.7066 5 Li :dyz 0.2111 0.0779 -0.4672 -0.0882 6 Li :fxxy 0.3185 -0.3177 0.0370 -0.0494 7 Li :fyyy 0.3185 -0.3177 0.0370 -0.0494 8 Li :fyzz -0.4789 -0.7899 -0.4591 0.3278 9 F :py 0.2743 0.1514 -0.2080 0.2402 10 F :py 0.0494 0.0168 -1.5445 -0.1040 11 F :py 0.6563 0.5116 2.4199 -0.9437 12 F :dyz 0.0170 0.0096 0.0081 -0.0048 13 F :dyz -0.0229 -0.0380 0.0450 1.1062 14 F :fxxy -0.0049 -0.0025 0.1045 0.0139 15 F :fyyy -0.0049 -0.0025 0.1045 0.0139 16 F :fyzz -0.0038 -0.0003 0.1047 0.0114 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.2384 1.2119 0.8061 -0.1300 0.0394 0.0442 2 Li :dxy 1.1607 -0.7854 -0.4641 0.0165 -0.0219 -0.0028 3 Li :fxyz -0.0498 -0.5616 0.8235 -0.2290 0.0335 0.0814 4 F :dxy 0.0008 -0.0028 0.0080 -0.0110 -0.0215 1.1640 5 F :dxy 0.0061 0.0061 0.0141 1.0338 0.0021 -0.6020 6 F :fxyz -0.0006 -0.0011 0.0003 -0.0010 1.0007 0.0225 Total CPU time used in SIRIUS : 0.63 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 17:14:39 2019 Host name : nazare087.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 -26.1098 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4372 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 : -107.2619426108813627 Iter. 1: Coupled cluster CC2 energy : -107.2617473147721228 Iter. 2: Coupled cluster CC2 energy : -107.2651510356697457 Iter. 3: Coupled cluster CC2 energy : -107.2664558721163104 Iter. 4: Coupled cluster CC2 energy : -107.2663441958777781 Iter. 5: Coupled cluster CC2 energy : -107.2663208609216952 Iter. 6: Coupled cluster CC2 energy : -107.2663620997531950 Iter. 7: Coupled cluster CC2 energy : -107.2663668622584936 Iter. 8: Coupled cluster CC2 energy : -107.2663646612610790 Iter. 9: Coupled cluster CC2 energy : -107.2663647401773233 Iter. 10: Coupled cluster CC2 energy : -107.2663645952696072 Iter. 11: Coupled cluster CC2 energy : -107.2663645592769512 Iter. 12: Coupled cluster CC2 energy : -107.2663645483218744 Iter. 13: Coupled cluster CC2 energy : -107.2663645499386149 CC2 energy converged to within 0.10D-07 is -107.266364549939 Final 2-norm of the CC vector function: 1.04248458D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9809916788 Total MP2 energy: -107.2619426109 Total CC2 energy: -107.2663645499 +--------------------------------------------+ ! 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. 57 Start vector guessed from diagonal ... selected element no. 72 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2141439657 5.8271537256 2 0.2657796701 7.2322327172 3 0.2711109896 7.3773053019 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.052220584285251 @@ 1 2 -107.000584879880421 @@ 1 3 -106.995253560326930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8420 % Double Excitation Contribution : 8.1580 % ||T1||/||T2|| : 3.3553 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 | | 0.870899 | | 1 1 | 2 2 | 30 | | 0.306941 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | -0.060740 | | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.068976 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.062066 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.086567 | | 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.060181 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.062066 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.086567 | | 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.060181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.191668 Printed all double excitations greater than 0.057124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2462 % Double Excitation Contribution : 7.7538 % ||T1||/||T2|| : 3.4492 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 | | 0.602100 | | 2 2 | 2 1 | 58 | | -0.288659 | | 3 3 | 1 1 | 72 | | -0.602100 | | 3 3 | 2 1 | 73 | | 0.288659 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.064815 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.072540 | | 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | 0.057083 | | 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.057083 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.064815 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.072540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.192090 Printed all double excitations greater than 0.055691 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0312 % Double Excitation Contribution : 8.9688 % ||T1||/||T2|| : 3.1859 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 | | 0.620797 | | 2 2 | 2 1 | 58 | | -0.251491 | | 3 3 | 1 1 | 72 | | 0.620797 | | 3 3 | 2 1 | 73 | | -0.251491 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.064943 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.073551 | | 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.072859 | | 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | 0.063177 | | 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | 0.063177 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.064943 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.073551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.190820 Printed all double excitations greater than 0.059896 -------------------------- 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. 57 Start vector guessed from diagonal ... selected element no. 72 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2130687651 5.7978960301 2 0.2612255643 7.1083091948 3 0.2646205254 7.2006907872 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.053295784843925 @@ 1 2 -107.005138985670541 @@ 1 3 -107.001744024511837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7667 % Double Excitation Contribution (+/-): 1.1816 % / 2.0517 % ||T1||/||T2|| : 5.4707 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 | | 0.886957 | | 1 1 | 2 2 | 30 | | 0.321063 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.040238 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.044006 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.040238 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.044006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.196740 Printed all double excitations greater than 0.035963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3374 % Double Excitation Contribution (+/-): 1.0915 % / 1.5711 % ||T1||/||T2|| : 6.0463 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 | | 0.600412 | | 2 2 | 2 1 | 58 | | -0.312628 | | 3 3 | 1 1 | 72 | | 0.600412 | | 3 3 | 2 1 | 73 | | -0.312628 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | 0.007391 | | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.008221 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006572 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | -0.008883 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.011618 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.008270 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.015650 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.016295 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.007179 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.007767 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.010186 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.011061 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.018041 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.018766 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.009505 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.009850 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.012239 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.012810 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.008421 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.009161 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.014488 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.015432 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (+) 1695 | 0.006531 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | -0.006963 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.011919 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.012870 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.006733 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | 0.007391 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.008221 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006572 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | -0.008883 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.011618 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.008270 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.015650 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.016295 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.007179 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.007767 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.010186 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.011061 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.018041 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.018766 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.009505 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.009850 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.012239 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.012810 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.008421 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.009161 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.014488 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.015432 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (+) 2670 | 0.006531 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | -0.006963 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.011919 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.012870 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.006733 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.014478 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.031797 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.012826 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.015519 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007605 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.024180 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | -0.012704 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.008449 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011450 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.031539 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.025506 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.012532 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.028708 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.027624 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.012020 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.011054 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.011848 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.013450 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.006804 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.018892 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.021194 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.025506 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.012532 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.018034 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | -0.013926 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | -0.011001 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.007968 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.007317 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.008170 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009941 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.028708 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.027624 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.013926 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.011001 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.006913 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.012020 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.011054 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.007968 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011848 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.013450 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.007317 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.006804 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.018892 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.021194 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.008170 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009941 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.014478 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.031797 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.012826 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.015519 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007605 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.024180 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.012704 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.008449 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.011450 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007156 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007156 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007156 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.197319 Printed all double excitations greater than 0.006527 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1888 % Double Excitation Contribution (+/-): 0.8288 % / 1.9824 % ||T1||/||T2|| : 5.8798 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 | | -0.612156 | | 2 2 | 2 1 | 58 | | 0.301681 | | 3 3 | 1 1 | 72 | | 0.612156 | | 3 3 | 2 1 | 73 | | -0.301681 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | 0.035285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.197169 Printed all double excitations greater than 0.033533 ******************************************************************************* -------------------------- 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 0.2017726126 5.4905120856 2 0.2790802239 7.5941591991 3 0.2846380032 7.7453940655 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.064591937300150 @@ 2 2 -106.987284325997166 @@ 2 3 -106.981726546750679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6839 % Double Excitation Contribution : 8.3161 % ||T1||/||T2|| : 3.3204 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 | | 0.868871 | | 1 2 | 2 1 | 32 | | 0.310797 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 14 1 2 | 13 42 | 2637 | -0.060257 | | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.074120 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.097872 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.067764 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.062116 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.085032 | | 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | -0.058247 | | 1 1 2 1 | 6 14 1 2 | 36 42 | 2660 | 0.059496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.191503 Printed all double excitations greater than 0.057675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9971 % Double Excitation Contribution : 8.0029 % ||T1||/||T2|| : 3.3905 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 | | 0.848234 | | 2 1 | 2 2 | 17 | | -0.412427 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.060165 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.087197 | | 2 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.059602 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.057528 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.085522 | | 2 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.059523 | | 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | -0.063914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.191830 Printed all double excitations greater than 0.056579 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0893 % Double Excitation Contribution : 7.9107 % ||T1||/||T2|| : 3.4119 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 | | -0.256097 | | 1 2 | 2 1 | 32 | | 0.797340 | | 1 2 | 3 1 | 33 | | -0.385609 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.058535 | | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | 0.093420 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.065200 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | 0.078870 | | 1 1 2 1 | 28 15 1 2 | 58 43 | 2746 | 0.057524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.191926 Printed all double excitations greater than 0.056252 ******************************************************************************* -------------------------- 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 0.2012979596 5.4775961190 2 0.2781066957 7.5676681472 3 0.2820940848 7.6761705250 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.065066590352828 @@ 2 2 -106.988257854270756 @@ 2 3 -106.984270465131928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9596 % Double Excitation Contribution (+/-): 0.9682 % / 2.0722 % ||T1||/||T2|| : 5.6472 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 | | 0.887244 | | 1 2 | 2 1 | 32 | | 0.329622 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.049163 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.039892 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.043365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.196936 Printed all double excitations greater than 0.034873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9405 % Double Excitation Contribution (+/-): 1.0491 % / 2.0104 % ||T1||/||T2|| : 5.6290 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 | | 0.862615 | | 2 1 | 2 2 | 17 | | -0.431188 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | 0.038773 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.043769 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.039847 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.043391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.196917 Printed all double excitations greater than 0.034983 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0856 % Double Excitation Contribution (+/-): 0.9315 % / 1.9828 % ||T1||/||T2|| : 5.7717 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 | | -0.278730 | | 1 2 | 2 1 | 32 | | 0.800299 | | 1 2 | 3 1 | 33 | | -0.396519 | | 1 2 | 4 1 | 34 | | -0.203512 | | 1 2 | 6 1 | 36 | | 0.199748 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | -0.043345 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (+) 2740 | 0.034906 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | -0.039374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197064 Printed all double excitations greater than 0.034143 ******************************************************************************* -------------------------- 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 0.2017726126 5.4905120856 2 0.2790802239 7.5941591991 3 0.2846380032 7.7453940655 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.064591937300150 @@ 3 2 -106.987284325997166 @@ 3 3 -106.981726546750679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6839 % Double Excitation Contribution : 8.3161 % ||T1||/||T2|| : 3.3204 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 | | 0.868871 | | 1 3 | 2 1 | 38 | | 0.310797 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.062116 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.085032 | | 3 1 1 1 | 10 22 2 2 | 25 50 | 3161 | 0.059496 | | 4 1 2 1 | 2 22 1 2 | 32 50 | 3168 | -0.060257 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.074120 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.097872 | | 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | -0.058247 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.067764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.191503 Printed all double excitations greater than 0.057675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9971 % Double Excitation Contribution : 8.0029 % ||T1||/||T2|| : 3.3905 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 | | 0.848234 | | 3 1 | 2 2 | 17 | | -0.412427 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.057528 | | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.085522 | | 3 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.059523 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.060165 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.087197 | | 3 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.059602 | | 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | -0.063914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.191830 Printed all double excitations greater than 0.056579 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0893 % Double Excitation Contribution : 7.9107 % ||T1||/||T2|| : 3.4119 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 | | -0.256097 | | 1 3 | 2 1 | 38 | | 0.797340 | | 1 3 | 3 1 | 39 | | -0.385609 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | 0.078870 | | 1 1 3 1 | 11 23 1 2 | 47 51 | 3247 | 0.057524 | | 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.058535 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | 0.093420 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.065200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.191926 Printed all double excitations greater than 0.056252 ******************************************************************************* -------------------------- 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 0.2012979596 5.4775961190 2 0.2781066957 7.5676681472 3 0.2820940848 7.6761705250 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.065066590352814 @@ 3 2 -106.988257854270756 @@ 3 3 -106.984270465131928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9596 % Double Excitation Contribution (+/-): 0.9682 % / 2.0722 % ||T1||/||T2|| : 5.6472 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 | | 0.887244 | | 1 3 | 2 1 | 38 | | 0.329622 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.043365 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.049163 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.039892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.196936 Printed all double excitations greater than 0.034873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9405 % Double Excitation Contribution (+/-): 1.0491 % / 2.0104 % ||T1||/||T2|| : 5.6290 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 | | 0.862615 | | 3 1 | 2 2 | 17 | | -0.431188 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.043391 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.038773 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.043769 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | -0.039847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.196917 Printed all double excitations greater than 0.034983 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0856 % Double Excitation Contribution (+/-): 0.9315 % / 1.9828 % ||T1||/||T2|| : 5.7717 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 | | -0.278730 | | 1 3 | 2 1 | 38 | | 0.800299 | | 1 3 | 3 1 | 39 | | -0.396519 | | 1 3 | 4 1 | 40 | | -0.203512 | | 1 3 | 6 1 | 42 | | 0.199748 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | -0.039374 | | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | -0.043345 | | 2 1 3 2 | 13 15 1 1 | 40 45 | (+) 7392 | -0.034906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197064 Printed all double excitations greater than 0.034143 ******************************************************************************* -------------------------- 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. 13 Start vector guessed from diagonal ... selected element no. 28 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 0.2657793389 7.2322237060 2 0.2670667348 7.2672555294 3 0.3416095464 9.2956686176 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.000585211034135 @@ 4 2 -106.999297815173719 @@ 4 3 -106.924755003511720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8173 % Double Excitation Contribution : 8.1827 % ||T1||/||T2|| : 3.3498 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 | | 0.600767 | | 2 3 | 2 1 | 29 | | -0.288026 | | 3 2 | 1 1 | 13 | | 0.600628 | | 3 2 | 2 1 | 14 | | -0.287957 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.060817 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.068487 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.068502 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.060831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.191643 Printed all double excitations greater than 0.057211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0963 % Double Excitation Contribution : 7.9037 % ||T1||/||T2|| : 3.4135 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 | | -0.603279 | | 2 3 | 2 1 | 29 | | 0.285418 | | 3 2 | 1 1 | 13 | | 0.603450 | | 3 2 | 2 1 | 14 | | -0.285497 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.060964 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.068237 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.068216 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.060945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.191934 Printed all double excitations greater than 0.056227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6349 % Double Excitation Contribution : 8.3651 % ||T1||/||T2|| : 3.3098 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 | | 0.296845 | | 2 3 | 2 1 | 29 | | 0.590049 | | 3 2 | 1 1 | 13 | | 0.296993 | | 3 2 | 2 1 | 14 | | 0.590340 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.065447 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.057963 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.065414 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.057933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.191452 Printed all double excitations greater than 0.057845 ******************************************************************************* -------------------------- 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. 13 Start vector guessed from diagonal ... selected element no. 28 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 0.2646228491 7.2007540177 2 0.2667833183 7.2595433743 3 0.3410481434 9.2803920639 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.001741700834685 @@ 4 2 -106.999581231668230 @@ 4 3 -106.925316406546173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1888 % Double Excitation Contribution (+/-): 0.8287 % / 1.9825 % ||T1||/||T2|| : 5.8798 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 | | 0.612233 | | 2 3 | 2 1 | 29 | | -0.301691 | | 3 2 | 1 1 | 13 | | 0.612110 | | 3 2 | 2 1 | 14 | | -0.301629 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.034345 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.034353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.197169 Printed all double excitations greater than 0.033533 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0518 % Double Excitation Contribution (+/-): 0.8580 % / 2.0902 % ||T1||/||T2|| : 5.7375 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 | | -0.618877 | | 2 3 | 2 1 | 29 | | 0.293476 | | 3 2 | 1 1 | 13 | | 0.619015 | | 3 2 | 2 1 | 14 | | -0.293540 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.035216 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.035208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.197030 Printed all double excitations greater than 0.034341 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8699 % Double Excitation Contribution (+/-): 0.9869 % / 2.1432 % ||T1||/||T2|| : 5.5631 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 | | 0.313765 | | 2 3 | 2 1 | 29 | | 0.600382 | | 3 2 | 1 1 | 13 | | 0.313955 | | 3 2 | 2 1 | 14 | | 0.600750 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.007118 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.007113 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.008018 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.013849 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.009811 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.032957 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014214 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.015507 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.007088 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.023288 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.009135 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.009419 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.007244 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.009598 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.009994 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.007164 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.007596 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.008590 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009161 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.026299 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.012638 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.017309 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.017976 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.007740 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011255 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.012333 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.014853 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.016609 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.009733 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.010636 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.018040 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.019528 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.012017 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.012682 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.008957 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.009817 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.014237 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.015173 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.012311 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.013277 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.018023 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019187 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.026064 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.029150 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008183 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012788 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.012933 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.013652 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.019314 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.020443 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.011171 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.014476 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.020293 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.007255 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (+) 5220 | 0.007244 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.008250 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | -0.008911 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.011676 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.020091 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021536 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.009130 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.009413 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.007241 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.009593 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.009989 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.007160 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.007591 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.008584 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009155 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.014466 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.020282 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.007252 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.008013 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.013839 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.014844 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.016598 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.009726 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.010629 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.018027 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.019515 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.012010 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.012675 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.008952 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.009812 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.020085 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021523 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.032933 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014203 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.015498 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.007084 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.023275 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.009802 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (+) 6510 | 0.007240 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.008246 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | -0.008906 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.011669 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.014230 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.015165 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.012304 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.013270 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.012629 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.017966 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012324 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.011160 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.026286 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.018017 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019176 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.029130 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012778 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.013645 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.020432 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.017300 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.026045 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.007737 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008177 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.012925 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011247 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.019304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.196845 Printed all double excitations greater than 0.007077 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 : -107.2663645499386149 Iter. 1: Coupled cluster CCSD energy : -107.2541669505229578 Iter. 2: Coupled cluster CCSD energy : -107.2573044550207726 Iter. 3: Coupled cluster CCSD energy : -107.2590972899972002 Iter. 4: Coupled cluster CCSD energy : -107.2589175382637023 Iter. 5: Coupled cluster CCSD energy : -107.2588489504834826 Iter. 6: Coupled cluster CCSD energy : -107.2588346234212935 Iter. 7: Coupled cluster CCSD energy : -107.2588242964788634 Iter. 8: Coupled cluster CCSD energy : -107.2588182712473213 Iter. 9: Coupled cluster CCSD energy : -107.2588190568403945 Iter. 10: Coupled cluster CCSD energy : -107.2588191158477002 Iter. 11: Coupled cluster CCSD energy : -107.2588192668234797 Iter. 12: Coupled cluster CCSD energy : -107.2588192892478247 Iter. 13: Coupled cluster CCSD energy : -107.2588192593678258 Iter. 14: Coupled cluster CCSD energy : -107.2588192371864722 Iter. 15: Coupled cluster CCSD energy : -107.2588192328781673 CCSD energy converged to within 0.10D-07 is -107.258819232878 Final 2-norm of the CC vector function: 9.53925187D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9809916788 Total RSTAR energy: -107.2663645499 Total CCSD energy: -107.2588192329 +--------------------------------------------+ ! 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 0.2548629647 6.9351740534 2 0.2979068955 8.1064589931 3 0.3140154322 8.5447945729 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.003956268176935 @@ 1 2 -106.960912337348319 @@ 1 3 -106.944803800700171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3031 % Double Excitation Contribution : 4.6969 % ||T1||/||T2|| : 4.5045 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 | | 0.864024 | | 1 1 | 2 2 | 30 | | 0.349896 | | 1 1 | 4 2 | 32 | | -0.201586 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.052832 | | 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | -0.046732 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.054591 | | 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.048395 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.054591 | | 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.048395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.195247 Printed all double excitations greater than 0.043344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2074 % Double Excitation Contribution : 4.7926 % ||T1||/||T2|| : 4.4571 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 | | 0.581058 | | 2 2 | 2 1 | 58 | | -0.331738 | | 3 3 | 1 1 | 72 | | -0.581058 | | 3 3 | 2 1 | 73 | | 0.331738 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.052113 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.052113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.195149 Printed all double excitations greater than 0.043784 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0467 % Double Excitation Contribution : 4.9533 % ||T1||/||T2|| : 4.3805 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 | | 0.628522 | | 2 2 | 2 1 | 58 | | -0.263444 | | 3 3 | 1 1 | 72 | | 0.628522 | | 3 3 | 2 1 | 73 | | -0.263444 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.052342 | | 2 2 2 2 | 9 1 1 1 | 65 57 | 2137 | 0.046639 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.052342 | | 3 3 3 3 | 9 1 1 1 | 80 72 | 3232 | 0.046639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.194984 Printed all double excitations greater than 0.044512 -------------------------- 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 0.2519613660 6.8562175367 2 0.2893554514 7.8737623623 3 0.2948179309 8.0224039895 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.006857866861736 @@ 1 2 -106.969463781440012 @@ 1 3 -106.964001301984766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3638 % Double Excitation Contribution (+/-): 0.4806 % / 1.1556 % ||T1||/||T2|| : 7.7535 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 | | 0.862330 | | 1 1 | 2 2 | 30 | | 0.362011 | | 1 1 | 4 2 | 32 | | -0.229635 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.027349 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.027349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.198357 Printed all double excitations greater than 0.025583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5729 % Double Excitation Contribution (+/-): 0.5080 % / 0.9191 % ||T1||/||T2|| : 8.3109 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 | | 0.561301 | | 2 2 | 2 1 | 58 | | -0.353072 | | 3 3 | 1 1 | 72 | | 0.561301 | | 3 3 | 2 1 | 73 | | -0.353072 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | 0.004882 | | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.006244 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.005279 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | -0.005780 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.009244 | | 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | -0.005640 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.008211 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.009215 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.005175 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.006116 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.005397 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.006012 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.011183 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.012546 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.007832 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.008632 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.007897 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.009082 | | 2 1 2 1 | 2 10 1 2 | 58 38 | (+) 1691 | -0.004821 | | 2 1 2 1 | 2 10 1 2 | 58 38 | (-) 1691 | 0.005504 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.005343 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.006309 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.009675 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.011482 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (+) 1695 | 0.005648 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | -0.006704 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.008040 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.009734 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.005587 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.006556 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | 0.004882 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.006244 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.005279 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | -0.005780 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.009244 | | 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | -0.005640 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.008211 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.009215 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.005175 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.006116 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.005397 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.006012 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.011183 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.012546 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.007832 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.008632 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.007897 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.009082 | | 3 1 3 1 | 2 10 1 2 | 73 38 | (+) 2666 | -0.004821 | | 3 1 3 1 | 2 10 1 2 | 73 38 | (-) 2666 | 0.005504 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.005343 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.006309 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.009675 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.011482 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (+) 2670 | 0.005648 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | -0.006704 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.008040 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.009734 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.005587 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.006556 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.007115 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.019336 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.008362 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.012943 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.006452 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.020676 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | -0.009703 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.008328 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.012068 | | 2 2 2 2 | 9 3 1 1 | 65 59 | (-) 2139 | -0.006085 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.014675 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.014040 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.005683 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.017431 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.015334 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.007843 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.006513 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.008574 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.009773 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.004982 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.013237 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.015686 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.014040 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.005683 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.012525 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | -0.012044 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | -0.007644 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.006772 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.006190 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.006376 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007699 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.008972 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.017431 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.015334 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.012044 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.007644 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.009262 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.007843 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.006513 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.006772 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.008574 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.009773 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.006190 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.006376 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.004982 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.013237 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.015686 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007699 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.008972 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.007115 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.019336 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.008362 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.012943 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.006452 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.020676 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.009703 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.008328 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.012068 | | 3 3 3 3 | 9 3 1 1 | 80 74 | (-) 3234 | -0.006085 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006642 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007206 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007206 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006642 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007206 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.198568 Printed all double excitations greater than 0.004779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4868 % Double Excitation Contribution (+/-): 0.3484 % / 1.1649 % ||T1||/||T2|| : 8.0674 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 | | -0.580002 | | 2 2 | 2 1 | 58 | | 0.345299 | | 3 3 | 1 1 | 72 | | 0.580002 | | 3 3 | 2 1 | 73 | | -0.345299 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.006659 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.005621 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.005828 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009690 | | 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | 0.005685 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.008163 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.009629 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.006122 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.005481 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.006434 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.011166 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.013140 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.007217 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.008697 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | -0.007968 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | 0.009483 | | 2 1 2 1 | 2 10 1 2 | 58 38 | (-) 1691 | -0.005494 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.005447 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.006581 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.009845 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.011934 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (+) 1695 | -0.005331 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | 0.006621 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.008185 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.010103 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.005314 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.006482 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.006659 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.005621 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | -0.005828 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.009690 | | 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | -0.005685 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.008163 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.009629 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.006122 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.005481 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.006434 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.011166 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.013140 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.007217 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.008697 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.007968 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.009483 | | 3 1 3 1 | 2 10 1 2 | 73 38 | (-) 2666 | 0.005494 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.005447 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.006581 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.009845 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.011934 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (+) 2670 | 0.005331 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | -0.006621 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.008185 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.010103 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.005314 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.006482 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | -0.007698 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.020504 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.008821 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.013492 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | 0.006743 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | -0.021495 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.009946 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.008300 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | 0.011920 | | 2 2 2 2 | 9 3 1 1 | 65 59 | (-) 2139 | 0.005448 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | 0.017416 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | -0.005341 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | -0.016522 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.014048 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.020797 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.005860 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.009436 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.008464 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.010757 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | 0.005363 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | -0.013467 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | -0.016623 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.005341 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.016522 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | 0.014233 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.006761 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.013672 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.007634 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | -0.005491 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.007215 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | 0.007224 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | 0.009210 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.014048 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.020797 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.006761 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.013672 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | 0.009909 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.005860 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.009436 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.007634 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.008464 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.010757 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.005491 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.007215 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.005363 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.013467 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.016623 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007224 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009210 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.007698 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.020504 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.008821 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.013492 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.006743 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.021495 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.009946 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.008300 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.011920 | | 3 3 3 3 | 9 3 1 1 | 80 74 | (-) 3234 | -0.005448 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006879 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007452 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007344 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006879 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007344 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.198481 Printed all double excitations greater than 0.004921 ******************************************************************************* -------------------------- 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 0.2380387624 6.4773642209 2 0.3157858781 8.5929708582 3 0.3189142068 8.6780970126 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.020780470463293 @@ 2 2 -106.943033354735419 @@ 2 3 -106.939905026030303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0859 % Double Excitation Contribution : 4.9141 % ||T1||/||T2|| : 4.3988 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 | | 0.864597 | | 1 2 | 2 1 | 32 | | 0.348438 | | 1 2 | 4 1 | 34 | | -0.211055 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.069425 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.063908 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.054703 | | 1 1 2 1 | 6 14 1 2 | 36 42 | 2660 | 0.048365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.195024 Printed all double excitations greater than 0.044336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3157 % Double Excitation Contribution : 4.6843 % ||T1||/||T2|| : 4.5109 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 | | 0.811495 | | 2 1 | 2 2 | 17 | | -0.477409 | | 2 1 | 3 2 | 18 | | -0.196704 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.053305 | | 2 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.046412 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.051590 | | 2 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.045894 | | 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | -0.046946 | | 1 1 2 1 | 22 21 1 1 | 52 21 | 1332 | -0.044055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.195260 Printed all double excitations greater than 0.043287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2470 % Double Excitation Contribution : 4.7530 % ||T1||/||T2|| : 4.4765 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 | | -0.291113 | | 1 2 | 2 1 | 32 | | 0.759178 | | 1 2 | 3 1 | 33 | | -0.434916 | | 1 2 | 6 1 | 36 | | 0.208412 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | 0.062649 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.059031 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | 0.048107 | | 1 1 2 1 | 28 15 1 2 | 58 43 | 2746 | 0.045170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.195189 Printed all double excitations greater than 0.043603 ******************************************************************************* -------------------------- 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 0.2355709313 6.4102111198 2 0.3133737841 8.5273344409 3 0.3149123175 8.5692000628 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.023248301597391 @@ 2 2 -106.945445448762314 @@ 2 3 -106.943906915421394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3799 % Double Excitation Contribution (+/-): 0.4096 % / 1.2106 % ||T1||/||T2|| : 7.7925 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 | | 0.864735 | | 1 2 | 2 1 | 32 | | 0.372811 | | 1 2 | 4 1 | 34 | | -0.234716 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.033964 | | 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.031789 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.027503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198373 Printed all double excitations greater than 0.025457 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 : 98.4324 % Double Excitation Contribution (+/-): 0.4228 % / 1.1449 % ||T1||/||T2|| : 7.9240 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 | | 0.803196 | | 2 1 | 2 2 | 17 | | -0.493415 | | 2 1 | 3 2 | 18 | | -0.211812 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.025630 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.025624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.198426 Printed all double excitations greater than 0.025041 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4403 % Double Excitation Contribution (+/-): 0.3898 % / 1.1699 % ||T1||/||T2|| : 7.9444 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 | | -0.323138 | | 1 2 | 2 1 | 32 | | 0.739470 | | 1 2 | 3 1 | 33 | | -0.441858 | | 1 2 | 4 1 | 34 | | -0.203070 | | 1 2 | 6 1 | 36 | | 0.239394 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | -0.028454 | | 1 1 2 1 | 13 15 1 2 | 43 43 | (-) 2731 | -0.028315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198434 Printed all double excitations greater than 0.024978 ******************************************************************************* -------------------------- 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 0.2380387624 6.4773642209 2 0.3157858781 8.5929708582 3 0.3189142068 8.6780970126 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.020780470463293 @@ 3 2 -106.943033354735419 @@ 3 3 -106.939905026030303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0859 % Double Excitation Contribution : 4.9141 % ||T1||/||T2|| : 4.3988 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 | | 0.864597 | | 1 3 | 2 1 | 38 | | 0.348438 | | 1 3 | 4 1 | 40 | | -0.211055 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.054703 | | 3 1 1 1 | 10 22 2 2 | 25 50 | 3161 | 0.048365 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.069425 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.063908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.195024 Printed all double excitations greater than 0.044336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3157 % Double Excitation Contribution : 4.6843 % ||T1||/||T2|| : 4.5109 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 | | 0.811495 | | 3 1 | 2 2 | 17 | | -0.477409 | | 3 1 | 3 2 | 18 | | -0.196704 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.051590 | | 3 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.045894 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.053305 | | 3 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.046412 | | 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | -0.046946 | | 1 1 3 1 | 16 21 1 1 | 52 21 | 1332 | -0.044055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.195260 Printed all double excitations greater than 0.043287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2470 % Double Excitation Contribution : 4.7530 % ||T1||/||T2|| : 4.4765 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 | | -0.291113 | | 1 3 | 2 1 | 38 | | 0.759178 | | 1 3 | 3 1 | 39 | | -0.434916 | | 1 3 | 6 1 | 42 | | 0.208412 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | 0.048107 | | 1 1 3 1 | 11 23 1 2 | 47 51 | 3247 | 0.045170 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | 0.062649 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.059031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.195189 Printed all double excitations greater than 0.043603 ******************************************************************************* -------------------------- 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 0.2355709313 6.4102111198 2 0.3133737841 8.5273344409 3 0.3149123175 8.5692000628 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.023248301597391 @@ 3 2 -106.945445448762314 @@ 3 3 -106.943906915421394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3799 % Double Excitation Contribution (+/-): 0.4096 % / 1.2106 % ||T1||/||T2|| : 7.7925 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 | | 0.864735 | | 1 3 | 2 1 | 38 | | 0.372811 | | 1 3 | 4 1 | 40 | | -0.234716 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.027503 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.033964 | | 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.031789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198373 Printed all double excitations greater than 0.025457 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 : 98.4324 % Double Excitation Contribution (+/-): 0.4228 % / 1.1449 % ||T1||/||T2|| : 7.9240 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 | | 0.803196 | | 3 1 | 2 2 | 17 | | -0.493415 | | 3 1 | 3 2 | 18 | | -0.211812 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.025624 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.025630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.198426 Printed all double excitations greater than 0.025041 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4403 % Double Excitation Contribution (+/-): 0.3898 % / 1.1699 % ||T1||/||T2|| : 7.9444 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 | | -0.323138 | | 1 3 | 2 1 | 38 | | 0.739470 | | 1 3 | 3 1 | 39 | | -0.441858 | | 1 3 | 4 1 | 40 | | -0.203070 | | 1 3 | 6 1 | 42 | | 0.239394 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | -0.028454 | | 1 1 3 1 | 26 23 1 2 | 62 51 | (-) 3262 | -0.028315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198434 Printed all double excitations greater than 0.024978 ******************************************************************************* -------------------------- 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 0.2979063330 8.1064436847 2 0.2991877810 8.1413136608 3 0.3796712055 10.3313790475 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.960912899921283 @@ 4 2 -106.959631451839030 @@ 4 3 -106.879148027333173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0251 % Double Excitation Contribution : 4.9749 % ||T1||/||T2|| : 4.3705 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 | | 0.580499 | | 2 3 | 2 1 | 29 | | -0.331415 | | 3 2 | 1 1 | 13 | | 0.580498 | | 3 2 | 2 1 | 14 | | -0.331414 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.046899 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.046899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.194962 Printed all double excitations greater than 0.044609 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2645 % Double Excitation Contribution : 4.7355 % ||T1||/||T2|| : 4.4852 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 | | -0.582521 | | 2 3 | 2 1 | 29 | | 0.330188 | | 3 2 | 1 1 | 13 | | 0.582519 | | 3 2 | 2 1 | 14 | | -0.330187 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.046128 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.046128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.195207 Printed all double excitations greater than 0.043522 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1812 % Double Excitation Contribution : 4.8188 % ||T1||/||T2|| : 4.4443 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 | | 0.359305 | | 2 3 | 2 1 | 29 | | 0.565154 | | 3 2 | 1 1 | 13 | | 0.359395 | | 3 2 | 2 1 | 14 | | 0.565298 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.044991 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.044980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.195122 Printed all double excitations greater than 0.043904 ******************************************************************************* -------------------------- 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 0.2948187746 8.0224269480 2 0.2987545119 8.1295238089 3 0.3786058012 10.3023879214 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.964000458275237 @@ 4 2 -106.960064720937439 @@ 4 3 -106.880213431649111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4867 % Double Excitation Contribution (+/-): 0.3484 % / 1.1649 % ||T1||/||T2|| : 8.0674 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 | | 0.580034 | | 2 3 | 2 1 | 29 | | -0.345227 | | 3 2 | 1 1 | 13 | | 0.580036 | | 3 2 | 2 1 | 14 | | -0.345228 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006880 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006880 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007344 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007452 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007452 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007344 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.013702 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.006727 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.021576 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.007736 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.013096 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.006544 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.008604 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.012062 | | 4 1 1 1 | 3 3 1 2 | 3 31 | (-) 5359 | 0.005506 | | 4 1 1 1 | 3 3 2 2 | 9 31 | (-) 5365 | 0.005430 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.008163 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.009629 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.005481 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.006434 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.011167 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.013141 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.007968 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.009484 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.005447 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.006582 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.009846 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.011935 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.008186 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.010104 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.005343 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.010839 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.014049 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.018453 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.005860 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.008089 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008464 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010549 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.005380 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013467 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.016547 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.006120 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.007215 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.008694 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | 0.005492 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.005329 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.006618 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.005313 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.006480 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.006419 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.006757 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.010512 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.005587 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.005490 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.006907 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007221 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009059 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006660 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.005622 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | -0.005829 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.009691 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006660 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.005622 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | -0.005829 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.009691 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.009684 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.013378 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.022856 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.010172 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.005683 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.005054 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.007809 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.008163 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.009629 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.005481 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.006434 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.011166 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.013141 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.007968 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.009484 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.005447 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.006581 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.009846 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.011935 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.013378 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.022856 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.010172 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.013702 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.006727 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.021575 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.006120 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.007215 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.008694 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | 0.005492 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.005054 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.007809 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.013096 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.006544 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.008604 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.012062 | | 4 2 1 2 | 6 6 1 1 | 6 62 | (-) 6664 | 0.005506 | | 4 2 1 2 | 6 6 2 1 | 12 62 | (-) 6670 | 0.005430 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.008186 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.010104 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.007736 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.005683 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.005329 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.006618 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.005313 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.006480 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.010839 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.018453 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.008089 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010549 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.005380 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.016547 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.009684 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.005342 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.006419 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.010512 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.005587 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.006907 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009059 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.014049 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.006757 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.005860 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008464 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.005490 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013467 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.198481 Printed all double excitations greater than 0.004921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4117 % Double Excitation Contribution (+/-): 0.3604 % / 1.2279 % ||T1||/||T2|| : 7.8716 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 | | -0.591119 | | 2 3 | 2 1 | 29 | | 0.336235 | | 3 2 | 1 1 | 13 | | 0.591120 | | 3 2 | 2 1 | 14 | | -0.336236 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.007034 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007034 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007519 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007519 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007519 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007519 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.014056 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.006890 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.022062 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008021 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.013389 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.006705 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.008511 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.011821 | | 4 1 1 1 | 3 3 1 2 | 3 31 | (-) 5359 | 0.005947 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.008293 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.009781 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.005557 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.006550 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.011326 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.013332 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.008094 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.009633 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.005507 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.006677 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.010015 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.012137 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.008300 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.010260 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.005701 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.011196 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.014762 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.018929 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.006152 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.008270 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008839 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010703 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.005484 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013952 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.016783 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.005943 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.006992 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.008427 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | 0.005305 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.005153 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.006396 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.005132 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.006274 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.006512 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.006918 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.010397 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.005594 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.005652 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.006707 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007223 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008697 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006793 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.005736 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.005931 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009865 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006793 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.005736 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | -0.005931 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.009865 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.011553 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.014612 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.023771 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.010620 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.005518 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.007201 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.008894 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.008293 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.009781 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.005557 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.006550 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.011326 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.013332 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | -0.008094 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.009633 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.005507 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.006677 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.010015 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.012137 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.014612 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.023771 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.010620 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.014056 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.006890 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.022062 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.005943 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.006992 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.008427 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.005305 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.007201 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.008894 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.013390 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.006705 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.008511 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.011821 | | 4 2 1 2 | 6 6 1 1 | 6 62 | (-) 6664 | -0.005947 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.008300 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.010260 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.008021 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.005518 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.005153 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.006396 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.005132 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.006274 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.011196 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.018929 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.008270 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.010703 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.005484 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.016783 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.011553 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.005701 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.006512 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.010397 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.005594 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.006707 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.008697 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.014762 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.006918 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.006152 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.008839 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.005652 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.013952 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.007223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.198405 Printed all double excitations greater than 0.005041 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3907 % Double Excitation Contribution (+/-): 0.4017 % / 1.2075 % ||T1||/||T2|| : 7.8192 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 | | 0.380454 | | 2 3 | 2 1 | 29 | | 0.562440 | | 3 2 | 1 1 | 13 | | 0.380402 | | 3 2 | 2 1 | 14 | | 0.562356 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | -0.006672 | | 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | 0.006673 | | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | -0.007133 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.007222 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.007223 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | -0.007134 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.008672 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.014922 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.022059 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.009917 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.013512 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.006436 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.020641 | | 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.005549 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.005354 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.005934 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.006793 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.007836 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.005440 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.006372 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.006971 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.008324 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.006316 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.013433 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.008097 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.011542 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.012554 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.005642 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.005280 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.006445 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.009665 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.011631 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.007735 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.009484 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.005886 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.010940 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.013211 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.007612 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.009163 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.005668 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.006817 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.009369 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.011464 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.008255 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.010190 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.009497 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.009798 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.014020 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.017775 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.008032 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.008385 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.010568 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.005112 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.012724 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.015772 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.006493 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.006492 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.006363 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.009691 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.015514 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.006462 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.006416 | | 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.005558 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | -0.005675 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.009444 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.010943 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.012370 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.005355 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.005935 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.006794 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.007837 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.005440 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.006373 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.006972 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.008325 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.009692 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.015516 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.006463 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.008673 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.014924 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.007736 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.009485 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.005887 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.010942 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.013213 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.007613 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.009164 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.005669 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.006818 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.010945 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.012372 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.022062 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.009919 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.013514 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.006437 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.020644 | | 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.005550 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.006317 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.006417 | | 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.005559 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | -0.005676 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.009446 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.009371 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.011466 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.008257 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.010191 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.008098 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.012556 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.006446 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.011633 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.006364 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013435 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.009499 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.009799 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.017778 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.008034 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.010570 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.005112 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.015774 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.011543 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.014022 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.005643 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.005281 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.008387 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009667 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.012726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.198384 Printed all double excitations greater than 0.005074 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 : -107.2588192328781673 Iter. 1: Coupled cluster CC3 energy : -107.2681431748843295 Iter. 2: Coupled cluster CC3 energy : -107.2675062690151009 Iter. 3: Coupled cluster CC3 energy : -107.2676217660148268 Iter. 4: Coupled cluster CC3 energy : -107.2676982324451842 Iter. 5: Coupled cluster CC3 energy : -107.2677091618967893 Iter. 6: Coupled cluster CC3 energy : -107.2677015025933258 Iter. 7: Coupled cluster CC3 energy : -107.2677020197066895 Iter. 8: Coupled cluster CC3 energy : -107.2677028510863124 Iter. 9: Coupled cluster CC3 energy : -107.2677026272019418 Iter. 10: Coupled cluster CC3 energy : -107.2677027089336690 Iter. 11: Coupled cluster CC3 energy : -107.2677027204639586 Iter. 12: Coupled cluster CC3 energy : -107.2677026950727992 Iter. 13: Coupled cluster CC3 energy : -107.2677026966293425 CC3 energy converged to within 0.10D-07 is -107.267702696629 Final 2-norm of the CC vector function: 1.20405519D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9809916788 Total RSTAR energy: -107.2588192329 Total CC3 energy: -107.2677026966 +--------------------------------------------+ ! 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= 0.314015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2502948038 6.8108680726 2 0.2968238879 8.0769888575 3 0.3092909329 8.4162344066 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.017407892804442 @@ 1 2 -106.970878808687871 @@ 1 3 -106.958411763775089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6346 % Double Excitation Contribution : 9.3654 % ||T1||/||T2|| : 3.1109 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 | | 0.844210 | | 1 1 | 2 2 | 30 | | 0.335129 | | 1 1 | 4 2 | 32 | | -0.194500 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | -0.064663 | | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.073865 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.067295 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.094246 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.067295 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.094246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.190404 Printed all double excitations greater than 0.061206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6891 % Double Excitation Contribution : 8.3109 % ||T1||/||T2|| : 3.3215 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 | | 0.568767 | | 2 2 | 2 1 | 58 | | -0.328207 | | 3 3 | 1 1 | 72 | | -0.568767 | | 3 3 | 2 1 | 73 | | 0.328207 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.065649 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.074977 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.065649 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.074977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.191509 Printed all double excitations greater than 0.057657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0627 % Double Excitation Contribution : 9.9373 % ||T1||/||T2|| : 3.0105 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 | | 0.604860 | | 2 2 | 2 1 | 58 | | -0.272993 | | 3 3 | 1 1 | 72 | | 0.604860 | | 3 3 | 2 1 | 73 | | -0.272993 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.067308 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.077268 | | 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.074191 | | 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | 0.067959 | | 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | 0.067959 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.067308 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.077268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.189803 Printed all double excitations greater than 0.063047 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= 0.309291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250311 6.811303 2 0.296834 8.077258 3 0.309307 8.416679 Converged root to diff. -0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.958395416773627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6559 % Double Excitation Contribution : 9.3441 % ||T1||/||T2|| : 3.1148 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 | | 0.844314 | | 1 1 | 2 2 | 30 | | 0.335160 | | 1 1 | 4 2 | 32 | | -0.194526 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | -0.064558 | | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.073799 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.067152 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.094094 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.067152 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.094094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.190427 Printed all double excitations greater than 0.061136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7019 % Double Excitation Contribution : 8.2981 % ||T1||/||T2|| : 3.3243 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 | | 0.568829 | | 2 2 | 2 1 | 58 | | -0.328205 | | 3 3 | 1 1 | 72 | | -0.568829 | | 3 3 | 2 1 | 73 | | 0.328205 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.065562 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.074910 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.065562 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.074910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.191522 Printed all double excitations greater than 0.057613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0853 % Double Excitation Contribution : 9.9147 % ||T1||/||T2|| : 3.0143 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 | | 0.604936 | | 2 2 | 2 1 | 58 | | -0.273029 | | 3 3 | 1 1 | 72 | | 0.604936 | | 3 3 | 2 1 | 73 | | -0.273029 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.067199 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.077178 | | 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.074019 | | 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | 0.067857 | | 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | 0.067857 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.067199 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.077178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.189827 Printed all double excitations greater than 0.062975 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= 0.296834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250354 6.812478 2 0.296842 8.077480 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.970860758584735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7109 % Double Excitation Contribution : 9.2891 % ||T1||/||T2|| : 3.1249 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 | | 0.844581 | | 1 1 | 2 2 | 30 | | 0.335258 | | 1 1 | 4 2 | 32 | | -0.194576 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | -0.064286 | | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.073633 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.066778 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.093701 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.066778 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.093701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.190485 Printed all double excitations greater than 0.060956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7359 % Double Excitation Contribution : 8.2641 % ||T1||/||T2|| : 3.3317 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 | | 0.568970 | | 2 2 | 2 1 | 58 | | -0.328218 | | 3 3 | 1 1 | 72 | | -0.568970 | | 3 3 | 2 1 | 73 | | 0.328218 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.065319 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.074717 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.065319 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.074717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.191558 Printed all double excitations greater than 0.057495 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250524 6.817113 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250524 6.817116 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.017178286705715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9043 % Double Excitation Contribution : 9.0957 % ||T1||/||T2|| : 3.1614 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 | | 0.845349 | | 1 1 | 2 2 | 30 | | 0.335929 | | 1 1 | 4 2 | 32 | | -0.195014 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | -0.063322 | | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.073037 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.065429 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.092288 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.065429 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.092288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.190687 Printed all double excitations greater than 0.060318 -------------------------- 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= 0.294818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2483615301 6.7582610173 2 0.2900550894 7.8928004810 3 0.2946374284 8.0174922671 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.019341166575046 @@ 1 2 -106.977647607183442 @@ 1 3 -106.973065268220779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3572 % Double Excitation Contribution (+/-): 1.3079 % / 2.3349 % ||T1||/||T2|| : 5.1431 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 | | 0.858999 | | 1 1 | 2 2 | 30 | | 0.351506 | | 1 1 | 4 2 | 32 | | -0.221795 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.043049 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.047601 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.043049 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.047601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.196323 Printed all double excitations greater than 0.038172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3258 % Double Excitation Contribution (+/-): 1.1576 % / 1.5166 % ||T1||/||T2|| : 6.0328 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 | | 0.561335 | | 2 2 | 2 1 | 58 | | -0.350992 | | 3 3 | 1 1 | 72 | | 0.561335 | | 3 3 | 2 1 | 73 | | -0.350992 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007731 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.010006 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.009273 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.007085 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.015291 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.016041 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.008970 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.009897 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.008787 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.009418 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.017095 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.018279 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.011306 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.011949 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.010810 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.011950 | | 2 1 2 1 | 2 10 1 2 | 58 38 | (-) 1691 | 0.007008 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.006949 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.007987 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.010985 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.012843 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | -0.007327 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.009075 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.010870 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.007278 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007731 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.010006 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.009273 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.007085 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.015291 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.016041 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.008970 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.009897 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.008787 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.009418 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.017095 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.018279 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.011306 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.011949 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.010810 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.011950 | | 3 1 3 1 | 2 10 1 2 | 73 38 | (-) 2666 | 0.007008 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.006949 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.007987 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.010985 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.012843 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | -0.007327 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.009075 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.010870 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007278 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.011826 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.028962 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.012458 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.015817 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007594 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.022949 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | -0.014200 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.010086 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.013246 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.031066 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.027953 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.010677 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.029969 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.025403 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.013803 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.010728 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.011397 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.012600 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.015092 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.017820 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.027953 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.010677 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023038 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | -0.019447 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | -0.012310 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.010893 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.007961 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.008127 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.008481 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.010050 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.029969 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.025403 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.019447 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.012310 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.012312 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.013803 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.010728 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.010893 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011397 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.012600 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.007961 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.008127 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.015092 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.017820 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.008481 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.010050 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.011826 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.028962 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.012458 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.015817 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007594 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.022949 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.014200 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.010086 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.013246 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.007052 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007719 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007719 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.007052 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007719 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.197308 Printed all double excitations greater than 0.006541 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1650 % Double Excitation Contribution (+/-): 0.6910 % / 2.1440 % ||T1||/||T2|| : 5.8543 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 | | -0.576732 | | 2 2 | 2 1 | 58 | | 0.343486 | | 3 3 | 1 1 | 72 | | 0.576732 | | 3 3 | 2 1 | 73 | | -0.343486 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | 0.033854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.197145 Printed all double excitations greater than 0.033675 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= 0.294637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248359 6.758202 2 0.290053 7.892755 3 0.294636 8.017446 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.973066950848889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3572 % Double Excitation Contribution (+/-): 1.3079 % / 2.3349 % ||T1||/||T2|| : 5.1431 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 | | 0.858999 | | 1 1 | 2 2 | 30 | | 0.351506 | | 1 1 | 4 2 | 32 | | -0.221795 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.043049 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.047601 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.043049 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.047601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.196323 Printed all double excitations greater than 0.038172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3258 % Double Excitation Contribution (+/-): 1.1576 % / 1.5166 % ||T1||/||T2|| : 6.0328 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 | | 0.561335 | | 2 2 | 2 1 | 58 | | -0.350992 | | 3 3 | 1 1 | 72 | | 0.561335 | | 3 3 | 2 1 | 73 | | -0.350992 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007731 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.010006 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.009273 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.007085 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.015291 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.016041 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.008970 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.009897 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.008787 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.009418 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.017095 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.018279 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.011306 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.011949 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.010810 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.011950 | | 2 1 2 1 | 2 10 1 2 | 58 38 | (-) 1691 | 0.007008 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.006949 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.007987 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.010985 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.012843 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | -0.007327 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.009075 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.010870 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.007278 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007731 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.010006 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.009273 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.007085 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.015291 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.016041 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.008970 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.009897 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.008787 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.009418 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.017095 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.018279 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.011306 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.011949 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.010810 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.011950 | | 3 1 3 1 | 2 10 1 2 | 73 38 | (-) 2666 | 0.007008 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.006949 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.007987 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.010985 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.012843 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | -0.007327 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.009075 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.010870 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007278 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.011826 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.028962 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.012458 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.015817 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007594 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.022949 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | -0.014200 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.010086 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.013246 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.031066 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.027953 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.010677 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.029969 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.025403 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.013803 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.010728 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.011397 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.012600 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.015092 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.017820 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.027953 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.010677 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023038 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | -0.019447 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | -0.012310 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.010893 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.007961 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.008127 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.008481 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.010050 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.029969 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.025403 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.019447 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.012310 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.012312 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.013803 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.010728 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.010893 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011397 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.012600 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.007961 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.008127 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.015092 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.017820 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.008481 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.010050 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.011826 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.028962 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.012458 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.015817 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007594 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.022949 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.014200 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.010086 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.013246 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.007052 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007719 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007719 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.007052 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007719 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.197308 Printed all double excitations greater than 0.006541 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1650 % Double Excitation Contribution (+/-): 0.6910 % / 2.1440 % ||T1||/||T2|| : 5.8543 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 | | -0.576732 | | 2 2 | 2 1 | 58 | | 0.343486 | | 3 3 | 1 1 | 72 | | 0.576732 | | 3 3 | 2 1 | 73 | | -0.343486 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | 0.033854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.197145 Printed all double excitations greater than 0.033675 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= 0.290053 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248385 6.758890 2 0.290058 7.892882 Converged root to diff. -0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.977644621042757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3666 % Double Excitation Contribution (+/-): 1.3040 % / 2.3294 % ||T1||/||T2|| : 5.1500 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 | | 0.859053 | | 1 1 | 2 2 | 30 | | 0.351498 | | 1 1 | 4 2 | 32 | | -0.221807 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.042977 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.047526 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.042977 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.047526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.196333 Printed all double excitations greater than 0.038123 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3305 % Double Excitation Contribution (+/-): 1.1551 % / 1.5144 % ||T1||/||T2|| : 6.0383 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 | | 0.561361 | | 2 2 | 2 1 | 58 | | -0.350991 | | 3 3 | 1 1 | 72 | | 0.561361 | | 3 3 | 2 1 | 73 | | -0.350991 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007725 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.010003 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.009256 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.007075 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.015266 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.016016 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.008958 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.009885 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.008775 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.009405 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.017079 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.018262 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.011297 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.011939 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.010802 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.011942 | | 2 1 2 1 | 2 10 1 2 | 58 38 | (-) 1691 | 0.007004 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.006944 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.007982 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.010983 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.012840 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | -0.007325 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.009073 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.010868 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.007277 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007725 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.010003 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.009256 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.007075 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.015266 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.016016 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.008958 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.009885 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.008775 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.009405 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.017079 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.018262 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.011297 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.011939 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.010802 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.011942 | | 3 1 3 1 | 2 10 1 2 | 73 38 | (-) 2666 | 0.007004 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.006944 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.007982 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.010983 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.012840 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | -0.007325 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.009073 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.010868 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007277 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.011805 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.028928 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.012447 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.015811 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007591 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.022944 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | -0.014183 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.010082 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.013244 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.031005 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.027906 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.010659 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.029931 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.025368 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.013787 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.010716 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.011390 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.012594 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.015088 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.017815 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.027906 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.010659 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023005 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | -0.019429 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | -0.012294 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.010882 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.007957 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.008122 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.008480 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.010047 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.029931 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.025368 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.019429 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.012294 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.012308 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.013787 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.010716 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.010882 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011390 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.012594 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.007957 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.008122 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.015088 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.017815 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.008480 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.010047 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.011805 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.028928 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.012447 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.015811 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007591 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.022944 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.014183 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.010082 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.013244 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.007052 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007719 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007719 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.007052 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007719 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.197312 Printed all double excitations greater than 0.006535 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.248385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248499 6.762014 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.248499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248501 6.762050 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.019201917732630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4486 % Double Excitation Contribution (+/-): 1.2661 % / 2.2854 % ||T1||/||T2|| : 5.2113 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 | | 0.859305 | | 1 1 | 2 2 | 30 | | 0.351786 | | 1 1 | 4 2 | 32 | | -0.222149 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.042288 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.046877 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.042288 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.046877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.196416 Printed all double excitations greater than 0.037690 ******************************************************************************* -------------------------- 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= 0.318914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2351668287 6.3992149296 2 0.3131973243 8.5225327256 3 0.3180166087 8.6536721248 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.032535867913012 @@ 2 2 -106.954505372309740 @@ 2 3 -106.949686087917115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6839 % Double Excitation Contribution : 9.3161 % ||T1||/||T2|| : 3.1200 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 | | 0.844029 | | 1 2 | 2 1 | 32 | | 0.337631 | | 1 2 | 4 1 | 34 | | -0.206553 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.072963 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.104328 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.069105 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.066430 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.091985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.190456 Printed all double excitations greater than 0.061044 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2864 % Double Excitation Contribution : 8.7136 % ||T1||/||T2|| : 3.2367 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 | | 0.795876 | | 2 1 | 2 2 | 17 | | -0.472223 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.060917 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.087456 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.059231 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.086090 | | 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | -0.064386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.191088 Printed all double excitations greater than 0.059038 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4161 % Double Excitation Contribution : 8.5839 % ||T1||/||T2|| : 3.2634 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 | | -0.279480 | | 1 2 | 2 1 | 32 | | 0.748374 | | 1 2 | 3 1 | 33 | | -0.428476 | | 1 2 | 4 1 | 34 | | -0.191401 | | 1 2 | 6 1 | 36 | | 0.203688 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | 0.091535 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.064442 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | 0.078096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.191224 Printed all double excitations greater than 0.058597 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= 0.318017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235171 6.399328 2 0.313197 8.522521 3 0.318016 8.653650 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.949686913223857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6876 % Double Excitation Contribution : 9.3124 % ||T1||/||T2|| : 3.1206 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 | | 0.844039 | | 1 2 | 2 1 | 32 | | 0.337651 | | 1 2 | 4 1 | 34 | | -0.206552 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.072939 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.104300 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.069106 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.066410 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.091959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.190460 Printed all double excitations greater than 0.061033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2864 % Double Excitation Contribution : 8.7136 % ||T1||/||T2|| : 3.2367 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 | | 0.795875 | | 2 1 | 2 2 | 17 | | -0.472223 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.060917 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.087456 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.059231 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.086090 | | 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | -0.064386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.191088 Printed all double excitations greater than 0.059038 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4161 % Double Excitation Contribution : 8.5839 % ||T1||/||T2|| : 3.2634 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 | | -0.279480 | | 1 2 | 2 1 | 32 | | 0.748374 | | 1 2 | 3 1 | 33 | | -0.428475 | | 1 2 | 4 1 | 34 | | -0.191400 | | 1 2 | 6 1 | 36 | | 0.203687 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | 0.091535 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.064442 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | 0.078096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.191224 Printed all double excitations greater than 0.058597 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= 0.313197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235181 6.399601 2 0.313207 8.522795 Converged root to diff. -0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.954495716315961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7063 % Double Excitation Contribution : 9.2937 % ||T1||/||T2|| : 3.1241 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 | | 0.844125 | | 1 2 | 2 1 | 32 | | 0.337692 | | 1 2 | 4 1 | 34 | | -0.206562 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.072825 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.104174 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.069106 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.066272 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.091815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.190480 Printed all double excitations greater than 0.060971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3064 % Double Excitation Contribution : 8.6936 % ||T1||/||T2|| : 3.2408 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 | | 0.796013 | | 2 1 | 2 2 | 17 | | -0.472196 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.060782 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.087315 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.059091 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.085948 | | 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | -0.064329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.191109 Printed all double excitations greater than 0.058970 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.235181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235362 6.404515 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.235362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235362 6.404515 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.032341084654732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9914 % Double Excitation Contribution : 9.0086 % ||T1||/||T2|| : 3.1781 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 | | 0.845482 | | 1 2 | 2 1 | 32 | | 0.338260 | | 1 2 | 4 1 | 34 | | -0.206846 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.071102 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.102291 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.069045 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.064191 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.089652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.190779 Printed all double excitations greater than 0.060029 ******************************************************************************* -------------------------- 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= 0.314912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2336443625 6.3577865160 2 0.3115132882 8.4767077718 3 0.3146185033 8.5612049721 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.034058334146096 @@ 2 2 -106.956189408425644 @@ 2 3 -106.953084193356290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6500 % Double Excitation Contribution (+/-): 0.9729 % / 2.3771 % ||T1||/||T2|| : 5.3713 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 | | 0.860373 | | 1 2 | 2 1 | 32 | | 0.362508 | | 1 2 | 4 1 | 34 | | -0.228355 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.052227 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.042368 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.046825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.196621 Printed all double excitations greater than 0.036606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8126 % Double Excitation Contribution (+/-): 0.9906 % / 2.1968 % ||T1||/||T2|| : 5.5113 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 | | 0.807289 | | 2 1 | 2 2 | 17 | | -0.494483 | | 2 1 | 3 2 | 18 | | -0.206118 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | 0.036032 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.043432 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.039556 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.043558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196787 Printed all double excitations greater than 0.035706 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9510 % Double Excitation Contribution (+/-): 0.8774 % / 2.1717 % ||T1||/||T2|| : 5.6389 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 | | -0.311015 | | 1 2 | 2 1 | 32 | | 0.744244 | | 1 2 | 3 1 | 33 | | -0.440147 | | 1 2 | 4 1 | 34 | | -0.212292 | | 1 2 | 6 1 | 36 | | 0.235777 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | -0.042860 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | -0.038998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196927 Printed all double excitations greater than 0.034923 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= 0.314619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233641 6.357698 2 0.311510 8.476624 3 0.314615 8.561123 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.953087200121871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6500 % Double Excitation Contribution (+/-): 0.9729 % / 2.3771 % ||T1||/||T2|| : 5.3713 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 | | 0.860373 | | 1 2 | 2 1 | 32 | | 0.362506 | | 1 2 | 4 1 | 34 | | -0.228355 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.052227 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.042368 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.046825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.196621 Printed all double excitations greater than 0.036606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8126 % Double Excitation Contribution (+/-): 0.9906 % / 2.1968 % ||T1||/||T2|| : 5.5113 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 | | 0.807289 | | 2 1 | 2 2 | 17 | | -0.494483 | | 2 1 | 3 2 | 18 | | -0.206118 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | 0.036032 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.043432 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.039556 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.043558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196787 Printed all double excitations greater than 0.035706 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9510 % Double Excitation Contribution (+/-): 0.8774 % / 2.1717 % ||T1||/||T2|| : 5.6389 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 | | -0.311013 | | 1 2 | 2 1 | 32 | | 0.744245 | | 1 2 | 3 1 | 33 | | -0.440147 | | 1 2 | 4 1 | 34 | | -0.212292 | | 1 2 | 6 1 | 36 | | 0.235777 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | -0.042860 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | -0.038998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196927 Printed all double excitations greater than 0.034923 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= 0.311510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233658 6.358158 2 0.311521 8.476922 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.956181541789505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6555 % Double Excitation Contribution (+/-): 0.9711 % / 2.3735 % ||T1||/||T2|| : 5.3758 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 | | 0.860401 | | 1 2 | 2 1 | 32 | | 0.362515 | | 1 2 | 4 1 | 34 | | -0.228346 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.052181 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.042319 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.046776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.196627 Printed all double excitations greater than 0.036576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8175 % Double Excitation Contribution (+/-): 0.9888 % / 2.1937 % ||T1||/||T2|| : 5.5156 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 | | 0.807322 | | 2 1 | 2 2 | 17 | | -0.494491 | | 2 1 | 3 2 | 18 | | -0.206108 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | 0.035991 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.043389 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.039512 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.043513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196792 Printed all double excitations greater than 0.035679 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.233658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233782 6.361531 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.233782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233783 6.361566 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.033919429383843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7760 % Double Excitation Contribution (+/-): 0.9288 % / 2.2951 % ||T1||/||T2|| : 5.4788 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 | | 0.860729 | | 1 2 | 2 1 | 32 | | 0.363088 | | 1 2 | 4 1 | 34 | | -0.228828 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.051162 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.041111 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.045642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.196750 Printed all double excitations greater than 0.035911 ******************************************************************************* -------------------------- 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= 0.318914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2351668287 6.3992149296 2 0.3131973243 8.5225327256 3 0.3180166087 8.6536721248 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.032535867913026 @@ 3 2 -106.954505372309740 @@ 3 3 -106.949686087917129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6839 % Double Excitation Contribution : 9.3161 % ||T1||/||T2|| : 3.1200 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 | | 0.844029 | | 1 3 | 2 1 | 38 | | 0.337631 | | 1 3 | 4 1 | 40 | | -0.206553 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.066430 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.091985 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.072963 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.104328 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.069105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.190456 Printed all double excitations greater than 0.061044 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2864 % Double Excitation Contribution : 8.7136 % ||T1||/||T2|| : 3.2367 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 | | 0.795876 | | 3 1 | 2 2 | 17 | | -0.472223 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.059231 | | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.086090 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.060917 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.087456 | | 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | -0.064386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.191088 Printed all double excitations greater than 0.059038 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4161 % Double Excitation Contribution : 8.5839 % ||T1||/||T2|| : 3.2634 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 | | -0.279480 | | 1 3 | 2 1 | 38 | | 0.748374 | | 1 3 | 3 1 | 39 | | -0.428476 | | 1 3 | 4 1 | 40 | | -0.191401 | | 1 3 | 6 1 | 42 | | 0.203688 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | 0.078096 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | 0.091535 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.064442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.191224 Printed all double excitations greater than 0.058597 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= 0.318017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235171 6.399328 2 0.313197 8.522521 3 0.318016 8.653650 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.949686913223871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6876 % Double Excitation Contribution : 9.3124 % ||T1||/||T2|| : 3.1206 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 | | 0.844039 | | 1 3 | 2 1 | 38 | | 0.337651 | | 1 3 | 4 1 | 40 | | -0.206552 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.066410 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.091959 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.072939 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.104300 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.069106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.190460 Printed all double excitations greater than 0.061033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2864 % Double Excitation Contribution : 8.7136 % ||T1||/||T2|| : 3.2367 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 | | 0.795875 | | 3 1 | 2 2 | 17 | | -0.472223 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.059231 | | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.086090 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.060917 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.087456 | | 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | -0.064386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.191088 Printed all double excitations greater than 0.059038 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4161 % Double Excitation Contribution : 8.5839 % ||T1||/||T2|| : 3.2634 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 | | -0.279480 | | 1 3 | 2 1 | 38 | | 0.748374 | | 1 3 | 3 1 | 39 | | -0.428475 | | 1 3 | 4 1 | 40 | | -0.191400 | | 1 3 | 6 1 | 42 | | 0.203687 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | 0.078096 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | 0.091535 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.064442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.191224 Printed all double excitations greater than 0.058597 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= 0.313197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235181 6.399601 2 0.313207 8.522795 Converged root to diff. -0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.954495716315961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7063 % Double Excitation Contribution : 9.2937 % ||T1||/||T2|| : 3.1241 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 | | 0.844125 | | 1 3 | 2 1 | 38 | | 0.337692 | | 1 3 | 4 1 | 40 | | -0.206562 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.066272 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.091815 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.072825 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.104174 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.069106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.190480 Printed all double excitations greater than 0.060971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3064 % Double Excitation Contribution : 8.6936 % ||T1||/||T2|| : 3.2408 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 | | 0.796013 | | 3 1 | 2 2 | 17 | | -0.472196 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.059091 | | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.085948 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.060782 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.087315 | | 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | -0.064329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.191109 Printed all double excitations greater than 0.058970 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.235181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235362 6.404515 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.235362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235362 6.404515 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.032341084654732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9914 % Double Excitation Contribution : 9.0086 % ||T1||/||T2|| : 3.1781 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 | | 0.845482 | | 1 3 | 2 1 | 38 | | 0.338260 | | 1 3 | 4 1 | 40 | | -0.206846 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.064191 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.089652 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.071102 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.102291 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.069045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.190779 Printed all double excitations greater than 0.060029 ******************************************************************************* -------------------------- 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= 0.314912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2336443625 6.3577865160 2 0.3115132882 8.4767077718 3 0.3146185033 8.5612049721 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.034058334146096 @@ 3 2 -106.956189408425644 @@ 3 3 -106.953084193356304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6500 % Double Excitation Contribution (+/-): 0.9729 % / 2.3771 % ||T1||/||T2|| : 5.3713 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 | | 0.860373 | | 1 3 | 2 1 | 38 | | 0.362508 | | 1 3 | 4 1 | 40 | | -0.228355 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.046825 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.052227 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.042368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.196621 Printed all double excitations greater than 0.036606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8126 % Double Excitation Contribution (+/-): 0.9906 % / 2.1968 % ||T1||/||T2|| : 5.5113 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 | | 0.807289 | | 3 1 | 2 2 | 17 | | -0.494483 | | 3 1 | 3 2 | 18 | | -0.206118 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.043558 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.036032 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.043432 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | -0.039556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196787 Printed all double excitations greater than 0.035706 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9510 % Double Excitation Contribution (+/-): 0.8774 % / 2.1717 % ||T1||/||T2|| : 5.6389 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 | | -0.311015 | | 1 3 | 2 1 | 38 | | 0.744244 | | 1 3 | 3 1 | 39 | | -0.440147 | | 1 3 | 4 1 | 40 | | -0.212292 | | 1 3 | 6 1 | 42 | | 0.235777 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | -0.038998 | | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | -0.042860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196927 Printed all double excitations greater than 0.034923 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= 0.314619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233641 6.357698 2 0.311510 8.476624 3 0.314615 8.561123 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.953087200121885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6500 % Double Excitation Contribution (+/-): 0.9729 % / 2.3771 % ||T1||/||T2|| : 5.3713 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 | | 0.860373 | | 1 3 | 2 1 | 38 | | 0.362506 | | 1 3 | 4 1 | 40 | | -0.228355 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.046825 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.052227 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.042368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.196621 Printed all double excitations greater than 0.036606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8126 % Double Excitation Contribution (+/-): 0.9906 % / 2.1968 % ||T1||/||T2|| : 5.5113 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 | | 0.807289 | | 3 1 | 2 2 | 17 | | -0.494483 | | 3 1 | 3 2 | 18 | | -0.206118 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.043558 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.036032 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.043432 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | -0.039556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196787 Printed all double excitations greater than 0.035706 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9510 % Double Excitation Contribution (+/-): 0.8774 % / 2.1717 % ||T1||/||T2|| : 5.6389 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 | | -0.311013 | | 1 3 | 2 1 | 38 | | 0.744245 | | 1 3 | 3 1 | 39 | | -0.440147 | | 1 3 | 4 1 | 40 | | -0.212292 | | 1 3 | 6 1 | 42 | | 0.235777 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | -0.038998 | | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | -0.042860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196927 Printed all double excitations greater than 0.034923 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= 0.311510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233658 6.358158 2 0.311521 8.476922 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.956181541789505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6555 % Double Excitation Contribution (+/-): 0.9711 % / 2.3735 % ||T1||/||T2|| : 5.3758 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 | | 0.860401 | | 1 3 | 2 1 | 38 | | 0.362515 | | 1 3 | 4 1 | 40 | | -0.228346 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.046776 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.052181 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.042319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.196627 Printed all double excitations greater than 0.036576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8175 % Double Excitation Contribution (+/-): 0.9888 % / 2.1937 % ||T1||/||T2|| : 5.5156 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 | | 0.807322 | | 3 1 | 2 2 | 17 | | -0.494491 | | 3 1 | 3 2 | 18 | | -0.206108 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.043513 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.035991 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.043389 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | -0.039512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196792 Printed all double excitations greater than 0.035679 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.233658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233782 6.361531 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.233782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233783 6.361566 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.033919429383857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7760 % Double Excitation Contribution (+/-): 0.9288 % / 2.2951 % ||T1||/||T2|| : 5.4788 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 | | 0.860729 | | 1 3 | 2 1 | 38 | | 0.363088 | | 1 3 | 4 1 | 40 | | -0.228828 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.045642 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.051162 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.041111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.196750 Printed all double excitations greater than 0.035911 ******************************************************************************* -------------------------- 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= 0.379671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2967441611 8.0748193790 2 0.2981252087 8.1123995979 3 0.3780681154 10.2877567469 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.970958535556534 @@ 4 2 -106.969577487881168 @@ 4 3 -106.889634581186229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0685 % Double Excitation Contribution : 8.9315 % ||T1||/||T2|| : 3.1932 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 | | 0.566880 | | 2 3 | 2 1 | 29 | | -0.327050 | | 3 2 | 1 1 | 13 | | 0.566879 | | 3 2 | 2 1 | 14 | | -0.327049 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.061923 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.069021 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.069021 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.061923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9348 Printed all single excitations greater than 0.190860 Printed all double excitations greater than 0.059771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2636 % Double Excitation Contribution : 8.7364 % ||T1||/||T2|| : 3.2321 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 | | -0.569068 | | 2 3 | 2 1 | 29 | | 0.325548 | | 3 2 | 1 1 | 13 | | 0.569074 | | 3 2 | 2 1 | 14 | | -0.325551 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.062135 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.068674 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.068673 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.062134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.191064 Printed all double excitations greater than 0.059115 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1053 % Double Excitation Contribution : 8.8947 % ||T1||/||T2|| : 3.2004 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 | | 0.351514 | | 2 3 | 2 1 | 29 | | 0.552475 | | 3 2 | 1 1 | 13 | | 0.351601 | | 3 2 | 2 1 | 14 | | 0.552613 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.065525 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.065508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9308 Printed all single excitations greater than 0.190898 Printed all double excitations greater than 0.059648 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= 0.378068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296748 8.074931 2 0.298131 8.112565 3 0.378074 10.287908 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.889629008317542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0737 % Double Excitation Contribution : 8.9263 % ||T1||/||T2|| : 3.1942 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 | | 0.566900 | | 2 3 | 2 1 | 29 | | -0.327056 | | 3 2 | 1 1 | 13 | | 0.566900 | | 3 2 | 2 1 | 14 | | -0.327056 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.061898 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.068995 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.068995 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.061898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9348 Printed all single excitations greater than 0.190865 Printed all double excitations greater than 0.059754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2696 % Double Excitation Contribution : 8.7304 % ||T1||/||T2|| : 3.2333 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 | | -0.569119 | | 2 3 | 2 1 | 29 | | 0.325510 | | 3 2 | 1 1 | 13 | | 0.569118 | | 3 2 | 2 1 | 14 | | -0.325510 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.062108 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.068651 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.068651 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.062108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.191070 Printed all double excitations greater than 0.059095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1110 % Double Excitation Contribution : 8.8890 % ||T1||/||T2|| : 3.2015 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 | | 0.351528 | | 2 3 | 2 1 | 29 | | 0.552488 | | 3 2 | 1 1 | 13 | | 0.351615 | | 3 2 | 2 1 | 14 | | 0.552626 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.065502 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.065486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9308 Printed all single excitations greater than 0.190904 Printed all double excitations greater than 0.059629 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= 0.298131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296844 8.077525 2 0.298214 8.114823 Converged root to diff. -0.000083 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.969488434199150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3242 % Double Excitation Contribution : 8.6758 % ||T1||/||T2|| : 3.2444 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 | | 0.567784 | | 2 3 | 2 1 | 29 | | -0.327355 | | 3 2 | 1 1 | 13 | | 0.567784 | | 3 2 | 2 1 | 14 | | -0.327355 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.060544 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.067787 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.067787 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.060544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.191127 Printed all double excitations greater than 0.058910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5267 % Double Excitation Contribution : 8.4733 % ||T1||/||T2|| : 3.2866 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 | | -0.570051 | | 2 3 | 2 1 | 29 | | 0.325741 | | 3 2 | 1 1 | 13 | | 0.570051 | | 3 2 | 2 1 | 14 | | -0.325741 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.060742 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.067432 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.067432 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.060742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.191339 Printed all double excitations greater than 0.058218 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.296844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296843 8.077519 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.970859325997182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3277 % Double Excitation Contribution : 8.6723 % ||T1||/||T2|| : 3.2451 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 | | 0.567788 | | 2 3 | 2 1 | 29 | | -0.327364 | | 3 2 | 1 1 | 13 | | 0.567788 | | 3 2 | 2 1 | 14 | | -0.327364 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.060524 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.067765 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.067765 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.060524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.191131 Printed all double excitations greater than 0.058898 ******************************************************************************* -------------------------- 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= 0.378606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2945915462 8.0162437489 2 0.2979085082 8.1065028752 3 0.3772980374 10.2668018577 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.973111150420777 @@ 4 2 -106.969794188461265 @@ 4 3 -106.890404659214909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0639 % Double Excitation Contribution (+/-): 0.7175 % / 2.2185 % ||T1||/||T2|| : 5.7497 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 | | 0.576579 | | 2 3 | 2 1 | 29 | | -0.343166 | | 3 2 | 1 1 | 13 | | 0.576579 | | 3 2 | 2 1 | 14 | | -0.343166 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.034677 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.034677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.197042 Printed all double excitations greater than 0.034270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9453 % Double Excitation Contribution (+/-): 0.7524 % / 2.3023 % ||T1||/||T2|| : 5.6335 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 | | -0.586046 | | 2 3 | 2 1 | 29 | | 0.335629 | | 3 2 | 1 1 | 13 | | 0.586044 | | 3 2 | 2 1 | 14 | | -0.335628 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.035684 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.035684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.196922 Printed all double excitations greater than 0.034955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7436 % Double Excitation Contribution (+/-): 0.9413 % / 2.3151 % ||T1||/||T2|| : 5.4506 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 | | 0.373310 | | 2 3 | 2 1 | 29 | | 0.560061 | | 3 2 | 1 1 | 13 | | 0.373261 | | 3 2 | 2 1 | 14 | | 0.559983 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | -0.007629 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.007720 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.007722 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | -0.007630 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010529 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.016380 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.011712 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.032900 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.015087 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.016490 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.007503 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.022707 | | 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.008051 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.010912 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.011215 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.007245 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.008027 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.010993 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.011965 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.007652 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.008553 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007891 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009293 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.029233 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.015221 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.020939 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.021532 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.011234 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.008603 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.008330 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011050 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.013140 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.014831 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.016549 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.008270 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.009225 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.016952 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.019210 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.010463 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.012050 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.007401 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.008651 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.010591 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.012776 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.009329 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.011392 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.017344 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019452 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.025034 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.029040 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.007251 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.013335 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.011174 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.013573 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.014620 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.017726 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.012566 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.016015 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.023788 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.009938 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.007939 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.010205 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.018067 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021755 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.010913 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.011216 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.007246 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.008028 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.010995 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.011966 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.007654 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.008554 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007892 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009294 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016017 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.023792 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.009939 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010530 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.016382 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.014833 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.016551 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.008271 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.009226 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.016954 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.019213 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.010464 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.012052 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.007402 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.008652 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.018070 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021759 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.032905 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.015089 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.016493 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.007504 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.022710 | | 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.008052 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.011714 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.007940 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.010207 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.010593 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.012777 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.009330 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.011393 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.015223 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.021534 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.008604 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.008331 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.013142 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.012567 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.029237 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.017347 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019454 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.029044 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.013337 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.013575 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.017729 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.020942 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.025038 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.011235 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.007252 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.011175 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011051 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.014622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.196717 Printed all double excitations greater than 0.007218 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= 0.377298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294578 8.015887 2 0.297895 8.106145 3 0.377284 10.266420 Converged root to diff. 0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.890418683115300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0639 % Double Excitation Contribution (+/-): 0.7176 % / 2.2185 % ||T1||/||T2|| : 5.7497 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 | | 0.576585 | | 2 3 | 2 1 | 29 | | -0.343156 | | 3 2 | 1 1 | 13 | | 0.576585 | | 3 2 | 2 1 | 14 | | -0.343156 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.034678 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.034678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.197042 Printed all double excitations greater than 0.034270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9453 % Double Excitation Contribution (+/-): 0.7524 % / 2.3023 % ||T1||/||T2|| : 5.6335 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 | | -0.586046 | | 2 3 | 2 1 | 29 | | 0.335629 | | 3 2 | 1 1 | 13 | | 0.586044 | | 3 2 | 2 1 | 14 | | -0.335628 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.035684 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.035684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.196922 Printed all double excitations greater than 0.034955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7436 % Double Excitation Contribution (+/-): 0.9412 % / 2.3151 % ||T1||/||T2|| : 5.4506 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 | | 0.373298 | | 2 3 | 2 1 | 29 | | 0.560069 | | 3 2 | 1 1 | 13 | | 0.373248 | | 3 2 | 2 1 | 14 | | 0.559990 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | -0.007629 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.007721 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.007722 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | -0.007630 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010528 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.016380 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.011712 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.032900 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.015087 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.016491 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.007503 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.022707 | | 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.008051 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.010911 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.011215 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.007245 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.008027 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.010993 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.011964 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.007652 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.008553 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007891 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009293 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.029233 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.015220 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.020939 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.021531 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.011234 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.008603 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.008329 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011049 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.013140 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.014831 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.016549 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.008270 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.009225 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.016952 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.019211 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.010463 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.012051 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.007401 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.008651 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.010591 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.012776 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.009329 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.011392 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.017344 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019452 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.025035 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.029040 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.007251 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.013335 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.011174 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.013573 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.014621 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.017726 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.012565 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.016014 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.023788 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.009937 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.007939 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.010205 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.018068 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021756 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.010913 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.011216 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.007246 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.008028 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.010994 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.011966 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.007653 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.008554 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007892 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009294 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016016 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.023791 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.009939 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010530 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.016382 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.014833 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.016552 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.008271 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.009226 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.016954 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.019213 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.010465 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.012052 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.007403 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.008652 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.018070 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021759 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.032905 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.015089 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.016493 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.007504 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.022710 | | 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.008052 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.011713 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.007940 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.010207 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.010593 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.012778 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.009331 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.011393 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.015222 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.021534 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.008604 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.008331 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.013142 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.012567 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.029237 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.017347 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019455 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.029044 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.013337 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.013575 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.017729 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.020941 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.025038 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.011235 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.007252 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.011175 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011051 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.014623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.196717 Printed all double excitations greater than 0.007218 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= 0.297895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294642 8.017608 2 0.297978 8.108388 Converged root to diff. -0.000082 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.969724928394314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1615 % Double Excitation Contribution (+/-): 0.6920 % / 2.1465 % ||T1||/||T2|| : 5.8506 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 | | 0.576868 | | 2 3 | 2 1 | 29 | | -0.343285 | | 3 2 | 1 1 | 13 | | 0.576868 | | 3 2 | 2 1 | 14 | | -0.343285 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.034014 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.034014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.197141 Printed all double excitations greater than 0.033696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0444 % Double Excitation Contribution (+/-): 0.7254 % / 2.2302 % ||T1||/||T2|| : 5.7301 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 | | -0.586489 | | 2 3 | 2 1 | 29 | | 0.335598 | | 3 2 | 1 1 | 13 | | 0.586489 | | 3 2 | 2 1 | 14 | | -0.335598 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.035021 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.035021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.197022 Printed all double excitations greater than 0.034384 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294639 8.017540 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.973063495727303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1647 % Double Excitation Contribution (+/-): 0.6911 % / 2.1442 % ||T1||/||T2|| : 5.8541 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 | | 0.576885 | | 2 3 | 2 1 | 29 | | -0.343282 | | 3 2 | 1 1 | 13 | | 0.576885 | | 3 2 | 2 1 | 14 | | -0.343282 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.033983 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.033983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.197144 Printed all double excitations greater than 0.033677 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9809916788 Total MP2 energy: -107.2619426109 Total CC2 energy: -107.2663645499 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2141440 | 5.82715 | 46999.167 | 91.84 | | ^1A1 | 2 | 0.2657797 | 7.23223 | 58331.895 | 92.25 | | ^1A1 | 3 | 0.2711110 | 7.37731 | 59501.984 | 91.03 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2130688 | 5.79790 | 46763.188 | 96.77 | | ^3A1 | 2 | 0.2612256 | 7.10831 | 57332.384 | 97.34 | | ^3A1 | 3 | 0.2646205 | 7.20069 | 58077.492 | 97.19 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2017726 | 5.49051 | 44283.969 | 91.68 | | ^1B1 | 2 | 0.2790802 | 7.59416 | 61251.029 | 92.00 | | ^1B1 | 3 | 0.2846380 | 7.74539 | 62470.820 | 92.09 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2012980 | 5.47760 | 44179.795 | 96.96 | | ^3B1 | 2 | 0.2781067 | 7.56767 | 61037.364 | 96.94 | | ^3B1 | 3 | 0.2820941 | 7.67617 | 61912.495 | 97.09 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2017726 | 5.49051 | 44283.969 | 91.68 | | ^1B2 | 2 | 0.2790802 | 7.59416 | 61251.029 | 92.00 | | ^1B2 | 3 | 0.2846380 | 7.74539 | 62470.820 | 92.09 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2012980 | 5.47760 | 44179.795 | 96.96 | | ^3B2 | 2 | 0.2781067 | 7.56767 | 61037.364 | 96.94 | | ^3B2 | 3 | 0.2820941 | 7.67617 | 61912.495 | 97.09 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2657793 | 7.23222 | 58331.822 | 91.82 | | ^1A2 | 2 | 0.2670667 | 7.26726 | 58614.373 | 92.10 | | ^1A2 | 3 | 0.3416095 | 9.29567 | 74974.629 | 91.63 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2646228 | 7.20075 | 58078.002 | 97.19 | | ^3A2 | 2 | 0.2667833 | 7.25954 | 58552.170 | 97.05 | | ^3A2 | 3 | 0.3410481 | 9.28039 | 74851.415 | 96.87 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0522205843 2 ^1A1 -107.0005848799 3 ^1A1 -106.9952535603 1 ^3A1 -107.0532957848 2 ^3A1 -107.0051389857 3 ^3A1 -107.0017440245 1 ^1B1 -107.0645919373 2 ^1B1 -106.9872843260 3 ^1B1 -106.9817265468 1 ^3B1 -107.0650665904 2 ^3B1 -106.9882578543 3 ^3B1 -106.9842704651 1 ^1B2 -107.0645919373 2 ^1B2 -106.9872843260 3 ^1B2 -106.9817265468 1 ^3B2 -107.0650665904 2 ^3B2 -106.9882578543 3 ^3B2 -106.9842704651 1 ^1A2 -107.0005852110 2 ^1A2 -106.9992978152 3 ^1A2 -106.9247550035 1 ^3A2 -107.0017417008 2 ^3A2 -106.9995812317 3 ^3A2 -106.9253164065 Total SCF energy: -106.9809916788 Total RSTAR energy: -107.2663645499 Total CCSD energy: -107.2588192329 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2548630 | 6.93517 | 55935.955 | 95.30 | | ^1A1 | 2 | 0.2979069 | 8.10646 | 65383.005 | 95.21 | | ^1A1 | 3 | 0.3140154 | 8.54479 | 68918.421 | 95.05 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2519614 | 6.85622 | 55299.127 | 98.36 | | ^3A1 | 2 | 0.2893555 | 7.87376 | 63506.180 | 98.57 | | ^3A1 | 3 | 0.2948179 | 8.02240 | 64705.056 | 98.49 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2380388 | 6.47736 | 52243.469 | 95.09 | | ^1B1 | 2 | 0.3157859 | 8.59297 | 69306.989 | 95.32 | | ^1B1 | 3 | 0.3189142 | 8.67810 | 69993.577 | 95.25 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2355709 | 6.41021 | 51701.843 | 98.38 | | ^3B1 | 2 | 0.3133738 | 8.52733 | 68777.595 | 98.43 | | ^3B1 | 3 | 0.3149123 | 8.56920 | 69115.264 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2380388 | 6.47736 | 52243.469 | 95.09 | | ^1B2 | 2 | 0.3157859 | 8.59297 | 69306.989 | 95.32 | | ^1B2 | 3 | 0.3189142 | 8.67810 | 69993.577 | 95.25 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2355709 | 6.41021 | 51701.843 | 98.38 | | ^3B2 | 2 | 0.3133738 | 8.52733 | 68777.595 | 98.43 | | ^3B2 | 3 | 0.3149123 | 8.56920 | 69115.264 | 98.44 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2979063 | 8.10644 | 65382.882 | 95.03 | | ^1A2 | 2 | 0.2991878 | 8.14131 | 65664.127 | 95.26 | | ^1A2 | 3 | 0.3796712 | 10.33138 | 83328.197 | 95.18 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2948188 | 8.02243 | 64705.241 | 98.49 | | ^3A2 | 2 | 0.2987545 | 8.12952 | 65569.036 | 98.41 | | ^3A2 | 3 | 0.3786058 | 10.30239 | 83094.368 | 98.39 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0039562682 2 ^1A1 -106.9609123373 3 ^1A1 -106.9448038007 1 ^3A1 -107.0068578669 2 ^3A1 -106.9694637814 3 ^3A1 -106.9640013020 1 ^1B1 -107.0207804705 2 ^1B1 -106.9430333547 3 ^1B1 -106.9399050260 1 ^3B1 -107.0232483016 2 ^3B1 -106.9454454488 3 ^3B1 -106.9439069154 1 ^1B2 -107.0207804705 2 ^1B2 -106.9430333547 3 ^1B2 -106.9399050260 1 ^3B2 -107.0232483016 2 ^3B2 -106.9454454488 3 ^3B2 -106.9439069154 1 ^1A2 -106.9609128999 2 ^1A2 -106.9596314518 3 ^1A2 -106.8791480273 1 ^3A2 -106.9640004583 2 ^3A2 -106.9600647209 3 ^3A2 -106.8802134316 Total SCF energy: -106.9809916788 Total RSTAR energy: -107.2588192329 Total CC3 energy: -107.2677026966 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2505244 | 6.81712 | 54983.752 | 90.90 | | ^1A1 | 2 | 0.2968419 | 8.07748 | 65149.274 | 91.74 | | ^1A1 | 3 | 0.3093073 | 8.41668 | 67885.101 | 90.09 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2485008 | 6.76205 | 54539.616 | 96.45 | | ^3A1 | 2 | 0.2900581 | 7.89288 | 63660.389 | 97.33 | | ^3A1 | 3 | 0.2946357 | 8.01745 | 64665.071 | 97.16 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2353616 | 6.40452 | 51655.903 | 90.99 | | ^1B1 | 2 | 0.3132070 | 8.52280 | 68740.986 | 91.31 | | ^1B1 | 3 | 0.3180158 | 8.65365 | 69796.396 | 91.42 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2337833 | 6.36157 | 51309.496 | 96.78 | | ^3B1 | 2 | 0.3115212 | 8.47692 | 68370.990 | 96.82 | | ^3B1 | 3 | 0.3146155 | 8.56112 | 69050.119 | 96.95 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2353616 | 6.40452 | 51655.903 | 90.99 | | ^1B2 | 2 | 0.3132070 | 8.52280 | 68740.986 | 91.31 | | ^1B2 | 3 | 0.3180158 | 8.65365 | 69796.396 | 91.42 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2337833 | 6.36157 | 51309.496 | 96.78 | | ^3B2 | 2 | 0.3115212 | 8.47692 | 68370.990 | 96.82 | | ^3B2 | 3 | 0.3146155 | 8.56112 | 69050.119 | 96.95 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2968434 | 8.07752 | 65149.589 | 91.33 | | ^1A2 | 2 | 0.2982143 | 8.11482 | 65450.465 | 91.53 | | ^1A2 | 3 | 0.3780737 | 10.28791 | 82977.583 | 91.11 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2946392 | 8.01754 | 64665.829 | 97.16 | | ^3A2 | 2 | 0.2979778 | 8.10839 | 65398.560 | 97.04 | | ^3A2 | 3 | 0.3772840 | 10.26642 | 82804.269 | 96.74 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0171782867 2 ^1A1 -106.9708607586 3 ^1A1 -106.9583954168 1 ^3A1 -107.0192019177 2 ^3A1 -106.9776446210 3 ^3A1 -106.9730669508 1 ^1B1 -107.0323410847 2 ^1B1 -106.9544957163 3 ^1B1 -106.9496869132 1 ^3B1 -107.0339194294 2 ^3B1 -106.9561815418 3 ^3B1 -106.9530872001 1 ^1B2 -107.0323410847 2 ^1B2 -106.9544957163 3 ^1B2 -106.9496869132 1 ^3B2 -107.0339194294 2 ^3B2 -106.9561815418 3 ^3B2 -106.9530872001 1 ^1A2 -106.9708593260 2 ^1A2 -106.9694884342 3 ^1A2 -106.8896290083 1 ^3A2 -106.9730634957 2 ^3A2 -106.9697249284 3 ^3A2 -106.8904186831 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 6472.248 808.008 Date and time (Linux) : Wed Oct 9 17:28:07 2019 Host name : nazare087.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 47 minutes 54 seconds Total wall time used in DALTON: 13 minutes 28 seconds Date and time (Linux) : Wed Oct 9 17:28:07 2019 Host name : nazare087.cluster