************************************************************************ *************** 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 17:14:49 2019 Host name : nazare070.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 3.200 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.86303006 Isotope 1 3 : 0.00000000 0.00000000 -2.33696994 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 -2.3369699437 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8630300563 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 : 1.693367 0.000000 Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.693367 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 14.692485 0.000000 1.000000 0.000000 IC 14.692485 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 34397.11 MHz ( 1.147364 cm-1) @ Nuclear repulsion energy : 8.437500000000 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 0.75636068 1.92247695 6.41269286 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 1.05 seconds Total CPU time used in HERMIT: 1.08 seconds Total wall time used in HERMIT: 0.18 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 -26.383055 -2.489585 -1.599807 -0.725455 -0.182713 -0.108584 Huckel EWMO eigenvalues for symmetry : 2 -0.735088 -0.124912 Huckel EWMO eigenvalues for symmetry : 3 -0.735088 -0.124912 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:14:50 2019 Host name : nazare070.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 0.35 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -106.872060765 1.71D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.975393 @ MULPOP Li 0.90; F -0.90; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.949885108 9.45D-01 -7.78D-02 4 1 1 0 Virial theorem: -V/T = 2.016816 @ MULPOP Li 0.56; F -0.56; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -106.975901483 9.73D-02 -2.60D-02 4 1 1 0 Virial theorem: -V/T = 2.002524 @ MULPOP Li 0.60; F -0.60; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.976677573 2.19D-02 -7.76D-04 4 1 1 0 Virial theorem: -V/T = 2.001002 @ MULPOP Li 0.61; F -0.61; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.976735320 3.55D-03 -5.77D-05 4 1 1 0 Virial theorem: -V/T = 2.001180 @ MULPOP Li 0.61; F -0.61; ----------------------------------------------------------------------------- @ 6 -106.976738308 6.31D-04 -2.99D-06 4 1 1 0 Virial theorem: -V/T = 2.001195 @ MULPOP Li 0.61; F -0.61; ----------------------------------------------------------------------------- @ 7 -106.976738387 1.16D-04 -7.90D-08 4 1 1 0 Virial theorem: -V/T = 2.001195 @ MULPOP Li 0.61; F -0.61; ----------------------------------------------------------------------------- @ 8 -106.976738389 2.51D-05 -1.41D-09 4 1 1 0 Virial theorem: -V/T = 2.001196 @ MULPOP Li 0.61; F -0.61; ----------------------------------------------------------------------------- @ 9 -106.976738389 4.04D-06 -9.88D-11 4 1 1 0 Virial theorem: -V/T = 2.001196 @ MULPOP Li 0.61; F -0.61; ----------------------------------------------------------------------------- @ 10 -106.976738389 8.96D-07 -3.69D-12 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.976738388714 8.96D-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 -26.10232234 -2.45291252 -1.36129335 -0.48058568 -0.00830139 0.06282750 0.10187919 0.18191814 0.22509437 0.31540005 0.37212482 0.51401723 0.71458978 0.74823161 0.76994713 0.92010171 1.04501003 1.30776397 1.36055003 1.95305225 2.50473513 2.94358646 3.99118215 4.48008575 2 B1 -0.45956445 0.03629788 0.12553220 0.27304523 0.36795232 0.71499336 0.74787860 0.90039071 0.94822473 1.23935831 2.72623971 4.31030757 7.56871901 7.57234722 9.17121262 9.39243601 3 B2 -0.45956445 0.03629788 0.12553220 0.27304523 0.36795232 0.71499336 0.74787860 0.90039071 0.94822473 1.23935831 2.72623971 4.31030757 7.56871901 7.57234722 9.17121262 9.39243601 4 A2 0.22509437 0.71458978 0.76994713 2.50473513 7.57386795 9.08787793 E(LUMO) : -0.00830139 au (symmetry 1) - E(HOMO) : -0.45956445 au (symmetry 2) ------------------------------------------ gap : 0.45126306 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.586 0.077 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.976738388714 @ Nuclear repulsion: 8.437500000000 @ Electronic energy: -115.414238388714 @ Final gradient norm: 0.000000895941 Date and time (Linux) : Wed Oct 9 17:14:50 2019 Host name : nazare070.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 -0.0000 0.9986 -0.0257 0.0057 0.0268 0.0024 -0.0658 2 Li :s -0.0001 0.0015 0.1313 -0.4748 -0.3310 0.3609 -0.8839 3 Li :s 0.0014 -0.0102 -0.0140 0.0639 0.4205 -0.0324 -1.2762 4 Li :s 0.0001 0.0000 -0.0649 0.2665 -0.9856 0.0731 2.8779 5 Li :pz 0.0040 -0.1121 0.1435 -0.5189 0.3020 0.1057 0.4063 6 Li :pz -0.0021 0.0595 -0.0620 0.2828 -0.0052 -0.9382 0.3934 7 Li :pz -0.0015 0.0431 -0.0567 0.2131 0.2699 1.2987 -0.4050 8 Li :dxx -0.0001 0.0020 -0.0074 0.0203 -0.0206 -0.0165 0.0686 9 Li :dyy -0.0001 0.0020 -0.0074 0.0203 -0.0206 -0.0165 0.0686 10 Li :dzz 0.0007 -0.0091 0.0047 -0.0111 -0.0206 0.0277 0.0831 11 Li :dxx -0.0002 0.0003 -0.0057 0.0073 0.0628 0.0643 -0.2151 12 Li :dyy -0.0002 0.0003 -0.0057 0.0073 0.0628 0.0643 -0.2151 13 Li :dzz 0.0000 0.0016 -0.0019 0.0393 0.0239 -0.0993 -0.4368 14 Li :fxxz 0.0000 0.0026 -0.0031 0.0055 0.0029 0.0308 -0.0047 15 Li :fyyz 0.0000 0.0026 -0.0031 0.0055 0.0029 0.0308 -0.0047 16 Li :fzzz 0.0003 -0.0007 0.0007 0.0025 0.0002 0.0280 -0.0171 17 F :s 0.9947 -0.0008 -0.0096 0.0032 0.0004 0.0003 -0.0007 18 F :s -0.0183 0.0125 0.9376 0.0721 0.0239 -0.0564 -0.0299 19 F :s 0.0069 -0.0038 0.0012 -0.0038 -0.0015 -0.0141 -0.0167 20 F :s -0.0025 0.0357 0.0177 0.0461 0.0230 0.0445 0.1225 21 F :pz -0.0006 -0.0081 -0.0168 0.9094 -0.0332 0.0025 -0.0331 22 F :pz -0.0002 -0.0016 -0.0149 -0.0028 0.0015 -0.0003 0.0195 23 F :pz 0.0014 -0.0117 0.0035 0.0427 -0.0088 0.0274 -0.0032 27 F :dxx 0.0030 -0.0035 0.0007 -0.0005 -0.0016 -0.0095 -0.0113 28 F :dyy 0.0030 -0.0035 0.0007 -0.0005 -0.0016 -0.0095 -0.0113 29 F :dzz 0.0029 -0.0014 0.0044 -0.0105 -0.0005 -0.0101 -0.0145 Orbital 8 9 10 11 12 13 14 1 Li :s 0.0599 0.0000 -0.0320 -0.1421 -0.1129 0.0000 0.0266 2 Li :s 0.7552 0.0000 0.2770 0.1108 0.3512 0.0000 0.3623 3 Li :s 0.5847 -0.0000 0.0073 -0.5476 0.3176 -0.0000 -0.5291 4 Li :s -1.5259 -0.0000 -0.0297 1.8147 0.8220 -0.0000 0.0545 5 Li :pz -0.7759 -0.0000 -1.5726 -1.9926 3.2300 -0.0000 -1.3221 6 Li :pz 1.8855 0.0000 2.7883 1.6227 -3.0917 0.0000 0.2867 7 Li :pz -0.5087 0.0000 -0.0495 0.5620 -0.8133 0.0000 0.6447 8 Li :dxx -0.0655 0.1172 0.1263 0.1416 0.3075 -0.6144 -0.0773 9 Li :dyy -0.0655 -0.1172 0.1263 0.1416 0.3075 0.6144 -0.0773 10 Li :dzz -0.0566 -0.0000 -0.1790 0.4055 0.0486 -0.0000 -0.1006 11 Li :dxx 0.3693 -0.5791 -0.3272 -0.4832 -0.5827 0.3991 0.1031 12 Li :dyy 0.3693 0.5791 -0.3272 -0.4832 -0.5827 -0.3991 0.1031 13 Li :dzz -0.2094 0.0000 0.6515 -0.9291 -0.2023 0.0000 -0.4403 14 Li :fxxz -0.0761 0.0257 -0.0776 -0.1023 0.1413 0.2722 0.4382 15 Li :fyyz -0.0761 -0.0257 -0.0776 -0.1023 0.1413 -0.2722 0.4382 16 Li :fzzz -0.0936 -0.0000 -0.1419 -0.0733 0.2497 -0.0000 -0.3828 17 F :s -0.0016 -0.0000 -0.0180 0.0087 0.0088 0.0000 -0.0489 18 F :s -0.0790 0.0000 -0.2430 0.1428 -0.1087 0.0000 -0.1556 19 F :s -0.0266 -0.0000 0.1161 -0.0511 0.0500 -0.0000 -0.0883 20 F :s 0.2414 0.0000 -0.7006 0.3835 -0.8944 0.0000 2.0427 21 F :pz 0.1145 -0.0000 -0.0930 -0.0347 0.2979 -0.0000 0.2407 22 F :pz 0.0302 0.0000 0.1024 -0.0017 -0.1501 0.0000 0.0725 23 F :pz -0.0465 -0.0000 -0.3092 0.1386 0.4334 -0.0000 -0.4849 24 F :dxx -0.0028 -0.0005 0.0127 -0.0064 0.0036 0.0012 -0.0031 25 F :dyy -0.0028 0.0005 0.0127 -0.0064 0.0036 -0.0012 -0.0031 26 F :dzz -0.0016 0.0000 0.0112 -0.0031 0.0028 0.0000 -0.0032 27 F :dxx -0.0157 -0.0024 0.0862 -0.0344 0.0368 -0.0018 -0.0781 28 F :dyy -0.0157 0.0024 0.0862 -0.0344 0.0368 0.0018 -0.0781 29 F :dzz -0.0267 -0.0000 0.0883 -0.0489 0.0546 -0.0000 -0.0750 30 F :fxxz -0.0028 0.0003 -0.0074 -0.0003 0.0115 0.0005 -0.0053 31 F :fyyz -0.0028 -0.0003 -0.0074 -0.0003 0.0115 -0.0005 -0.0053 32 F :fzzz -0.0018 -0.0000 -0.0069 -0.0001 0.0105 -0.0000 -0.0046 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.2101 -0.2989 0.2716 0.1360 3.7083 -0.2965 -0.0000 2 Li :px 0.0528 0.4795 1.5774 0.5995 -4.0399 0.2937 -0.0000 3 Li :px 0.0838 -1.0447 -1.2072 -0.3017 -0.6804 0.0756 0.0000 4 Li :dxz -0.0170 -0.0227 0.0240 -0.2435 -0.1667 -1.1579 -0.0000 5 Li :dxz -0.0413 0.1523 -0.3340 1.1932 0.1571 0.8151 0.0000 6 Li :fxxx 0.0027 -0.0173 -0.0546 -0.0161 0.1948 -0.1050 0.2041 7 Li :fxyy 0.0027 -0.0173 -0.0546 -0.0161 0.1948 -0.1050 -0.6124 8 Li :fxzz -0.0083 -0.0124 -0.0563 -0.0521 0.1879 0.3885 0.0000 9 F :px -0.9158 0.0697 -0.0991 -0.2857 -0.0823 0.0193 -0.0000 10 F :px 0.0093 0.0061 0.0058 0.1700 0.0046 -0.0199 0.0000 11 F :px -0.0577 0.0001 -0.0111 -0.2414 -0.0453 -0.1283 -0.0000 13 F :dxz 0.0096 -0.0007 -0.0029 -0.0093 -0.0092 0.0299 -0.0000 14 F :fxxx -0.0009 -0.0004 -0.0004 -0.0127 -0.0006 0.0020 0.0001 15 F :fxyy -0.0009 -0.0004 -0.0004 -0.0127 -0.0006 0.0020 -0.0003 16 F :fxzz -0.0017 -0.0004 -0.0005 -0.0124 0.0005 0.0016 0.0000 Orbital 8 9 10 11 1 Li :px -2.9644 5.0322 -0.6040 0.9162 2 Li :px 0.9309 -1.2937 0.0755 -0.5548 3 Li :px 1.3152 -2.3144 0.2895 -0.3273 4 Li :dxz -0.8676 -0.4628 -0.3634 0.5958 5 Li :dxz 0.1965 0.0445 -0.4630 -0.0695 6 Li :fxxx 0.3076 -0.3304 0.0463 -0.0378 7 Li :fxyy 0.3076 -0.3304 0.0463 -0.0378 8 Li :fxzz -0.4734 -0.7472 -0.4151 0.3147 9 F :px 0.2660 0.1410 -0.2174 0.2244 10 F :px 0.0596 0.0130 -1.5254 -0.0998 11 F :px 0.5020 0.3930 2.2549 -0.7933 12 F :dxz 0.0156 0.0092 0.0071 -0.0054 13 F :dxz -0.0185 -0.0290 0.0453 1.0943 14 F :fxxx -0.0056 -0.0021 0.1037 0.0130 15 F :fxyy -0.0056 -0.0021 0.1037 0.0130 16 F :fxzz -0.0044 0.0000 0.1039 0.0114 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.2101 -0.2989 0.2716 0.1360 3.7083 -0.2965 0.0000 2 Li :py 0.0528 0.4795 1.5774 0.5995 -4.0399 0.2937 -0.0000 3 Li :py 0.0838 -1.0447 -1.2072 -0.3017 -0.6804 0.0756 0.0000 4 Li :dyz -0.0170 -0.0227 0.0240 -0.2435 -0.1667 -1.1579 -0.0000 5 Li :dyz -0.0413 0.1523 -0.3340 1.1932 0.1571 0.8151 0.0000 6 Li :fxxy 0.0027 -0.0173 -0.0546 -0.0161 0.1948 -0.1050 -0.6124 7 Li :fyyy 0.0027 -0.0173 -0.0546 -0.0161 0.1948 -0.1050 0.2041 8 Li :fyzz -0.0083 -0.0124 -0.0563 -0.0521 0.1879 0.3885 0.0000 9 F :py -0.9158 0.0697 -0.0991 -0.2857 -0.0823 0.0193 -0.0000 10 F :py 0.0093 0.0061 0.0058 0.1700 0.0046 -0.0199 0.0000 11 F :py -0.0577 0.0001 -0.0111 -0.2414 -0.0453 -0.1283 0.0000 13 F :dyz 0.0096 -0.0007 -0.0029 -0.0093 -0.0092 0.0299 -0.0000 14 F :fxxy -0.0009 -0.0004 -0.0004 -0.0127 -0.0006 0.0020 -0.0003 15 F :fyyy -0.0009 -0.0004 -0.0004 -0.0127 -0.0006 0.0020 0.0001 16 F :fyzz -0.0017 -0.0004 -0.0005 -0.0124 0.0005 0.0016 -0.0000 Orbital 8 9 10 11 1 Li :py -2.9644 5.0322 -0.6040 0.9162 2 Li :py 0.9309 -1.2937 0.0755 -0.5548 3 Li :py 1.3152 -2.3144 0.2895 -0.3273 4 Li :dyz -0.8676 -0.4628 -0.3634 0.5958 5 Li :dyz 0.1965 0.0445 -0.4630 -0.0695 6 Li :fxxy 0.3076 -0.3304 0.0463 -0.0378 7 Li :fyyy 0.3076 -0.3304 0.0463 -0.0378 8 Li :fyzz -0.4734 -0.7472 -0.4151 0.3147 9 F :py 0.2660 0.1410 -0.2174 0.2244 10 F :py 0.0596 0.0130 -1.5254 -0.0998 11 F :py 0.5020 0.3930 2.2549 -0.7933 12 F :dyz 0.0156 0.0092 0.0071 -0.0054 13 F :dyz -0.0185 -0.0290 0.0453 1.0943 14 F :fxxy -0.0056 -0.0021 0.1037 0.0130 15 F :fyyy -0.0056 -0.0021 0.1037 0.0130 16 F :fyzz -0.0044 0.0000 0.1039 0.0114 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.2344 1.2287 0.7822 -0.0992 0.0330 0.0329 2 Li :dxy 1.1582 -0.7982 -0.4484 0.0016 -0.0175 0.0025 3 Li :fxyz -0.0514 -0.5445 0.8342 -0.2059 0.0329 0.0722 4 F :dxy 0.0009 -0.0025 0.0064 -0.0116 -0.0185 1.1627 5 F :dxy 0.0047 0.0037 0.0169 1.0272 0.0023 -0.5952 6 F :fxyz -0.0005 -0.0009 0.0000 -0.0010 1.0007 0.0192 Total CPU time used in SIRIUS : 0.66 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 17:14:50 2019 Host name : nazare070.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 -26.1023 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4529 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 : -107.2590299352666534 Iter. 1: Coupled cluster CC2 energy : -107.2588151813155974 Iter. 2: Coupled cluster CC2 energy : -107.2624024936465048 Iter. 3: Coupled cluster CC2 energy : -107.2638520092012442 Iter. 4: Coupled cluster CC2 energy : -107.2637676403675755 Iter. 5: Coupled cluster CC2 energy : -107.2637394677154390 Iter. 6: Coupled cluster CC2 energy : -107.2637909936482146 Iter. 7: Coupled cluster CC2 energy : -107.2637980093990251 Iter. 8: Coupled cluster CC2 energy : -107.2637953310861576 Iter. 9: Coupled cluster CC2 energy : -107.2637953846072634 Iter. 10: Coupled cluster CC2 energy : -107.2637951451170295 Iter. 11: Coupled cluster CC2 energy : -107.2637950592094853 Iter. 12: Coupled cluster CC2 energy : -107.2637950467768064 Iter. 13: Coupled cluster CC2 energy : -107.2637950478876974 CC2 energy converged to within 0.10D-07 is -107.263795047888 Final 2-norm of the CC vector function: 1.37032493D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9767383887 Total MP2 energy: -107.2590299353 Total CC2 energy: -107.2637950479 +--------------------------------------------+ ! 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 0.2020575119 5.4982645888 2 0.2500597300 6.8044713880 3 0.2545191937 6.9258195689 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.061737535987746 @@ 1 2 -107.013735317906253 @@ 1 3 -107.009275854174717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5428 % Double Excitation Contribution : 8.4572 % ||T1||/||T2|| : 3.2900 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 | | 0.876570 | | 1 1 | 2 2 | 30 | | -0.305219 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.072169 | | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | 0.074525 | | 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | -0.066032 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.060494 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.090305 | | 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.061999 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.060494 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.090305 | | 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.061999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.191356 Printed all double excitations greater than 0.058163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9139 % Double Excitation Contribution : 8.0861 % ||T1||/||T2|| : 3.3715 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 | | 0.601813 | | 2 2 | 2 1 | 58 | | -0.286423 | | 3 3 | 1 1 | 72 | | -0.601813 | | 3 3 | 2 1 | 73 | | 0.286423 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.064535 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.075445 | | 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | 0.058975 | | 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.058975 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.064535 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.075445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.191743 Printed all double excitations greater than 0.056872 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6386 % Double Excitation Contribution : 9.3614 % ||T1||/||T2|| : 3.1116 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 | | 0.616702 | | 2 2 | 2 1 | 58 | | -0.256048 | | 3 3 | 1 1 | 72 | | 0.616702 | | 3 3 | 2 1 | 73 | | -0.256048 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.064517 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.075981 | | 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.076749 | | 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | 0.065244 | | 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | 0.065244 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.064517 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.075981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.190409 Printed all double excitations greater than 0.061193 -------------------------- 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 0.2008385886 5.4650959987 2 0.2461066564 6.6969027846 3 0.2491780832 6.7804805597 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.062956459284308 @@ 1 2 -107.017688391461718 @@ 1 3 -107.014616964649903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7030 % Double Excitation Contribution (+/-): 1.1990 % / 2.0980 % ||T1||/||T2|| : 5.4158 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 | | 0.892718 | | 1 1 | 2 2 | 30 | | -0.321012 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.037101 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.042094 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.045886 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.042094 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.045886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.196675 Printed all double excitations greater than 0.036315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1848 % Double Excitation Contribution (+/-): 1.1626 % / 1.6527 % ||T1||/||T2|| : 5.8755 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 | | 0.603448 | | 2 2 | 2 1 | 58 | | -0.307128 | | 3 3 | 1 1 | 72 | | 0.603448 | | 3 3 | 2 1 | 73 | | -0.307128 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.033694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.197165 Printed all double excitations greater than 0.033557 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0394 % Double Excitation Contribution (+/-): 0.8817 % / 2.0789 % ||T1||/||T2|| : 5.7251 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 | | -0.613727 | | 2 2 | 2 1 | 58 | | 0.298050 | | 3 3 | 1 1 | 72 | | 0.613727 | | 3 3 | 2 1 | 73 | | -0.298050 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | 0.037591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.197017 Printed all double excitations greater than 0.034413 ******************************************************************************* -------------------------- 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 0.1869373050 5.0868228303 2 0.2658594089 7.2344025217 3 0.2704321191 7.3588322966 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.076857742859033 @@ 2 2 -106.997935638977182 @@ 2 3 -106.993362928747402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3163 % Double Excitation Contribution : 8.6837 % ||T1||/||T2|| : 3.2428 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 | | 0.873861 | | 1 2 | 2 1 | 32 | | -0.308715 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 14 1 2 | 13 42 | 2637 | -0.064421 | | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.072608 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.102763 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.070213 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.060957 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.089384 | | 1 1 2 1 | 22 13 1 2 | 52 41 | 2612 | 0.059296 | | 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | 0.063959 | | 1 1 2 1 | 6 14 1 2 | 36 42 | 2660 | 0.061678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.191119 Printed all double excitations greater than 0.058936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7260 % Double Excitation Contribution : 8.2740 % ||T1||/||T2|| : 3.3296 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 | | 0.846350 | | 2 1 | 2 2 | 17 | | -0.412818 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.058052 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.089572 | | 2 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.060704 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.087791 | | 2 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.060624 | | 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.065243 | | 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | 0.068317 | | 1 1 2 1 | 22 21 1 1 | 52 21 | 1332 | -0.064067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.191547 Printed all double excitations greater than 0.057529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7986 % Double Excitation Contribution : 8.2014 % ||T1||/||T2|| : 3.3456 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 | | 0.253422 | | 1 2 | 2 1 | 32 | | 0.783478 | | 1 2 | 3 1 | 33 | | 0.413126 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | 0.094665 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.065756 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | 0.079884 | | 1 1 2 1 | 28 15 1 2 | 58 43 | 2746 | 0.058006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9337 Printed all single excitations greater than 0.191623 Printed all double excitations greater than 0.057276 ******************************************************************************* -------------------------- 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 0.1865184383 5.0754248859 2 0.2649850688 7.2106105161 3 0.2678498875 7.2885662001 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.077276609622800 @@ 2 2 -106.998809979122768 @@ 2 3 -106.995945160358829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7999 % Double Excitation Contribution (+/-): 1.0250 % / 2.1751 % ||T1||/||T2|| : 5.4999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.893837 | | 1 2 | 2 1 | 32 | | -0.327167 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.051736 | | 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.035908 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.042042 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.045659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.196774 Printed all double excitations greater than 0.035778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8782 % Double Excitation Contribution (+/-): 1.0509 % / 2.0708 % ||T1||/||T2|| : 5.5707 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 | | 0.856242 | | 2 1 | 2 2 | 17 | | -0.428080 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | 0.039537 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.044673 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.040754 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.044316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.196853 Printed all double excitations greater than 0.035337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9612 % Double Excitation Contribution (+/-): 0.9806 % / 2.0582 % ||T1||/||T2|| : 5.6487 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 | | 0.272110 | | 1 2 | 2 1 | 32 | | 0.782533 | | 1 2 | 3 1 | 33 | | 0.423098 | | 1 2 | 4 1 | 34 | | 0.197392 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | -0.043711 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (+) 2740 | 0.035168 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | -0.039681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.196938 Printed all double excitations greater than 0.034864 ******************************************************************************* -------------------------- 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 0.1869373050 5.0868228303 2 0.2658594089 7.2344025217 3 0.2704321191 7.3588322966 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.076857742859019 @@ 3 2 -106.997935638977182 @@ 3 3 -106.993362928747402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3163 % Double Excitation Contribution : 8.6837 % ||T1||/||T2|| : 3.2428 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 | | 0.873861 | | 1 3 | 2 1 | 38 | | -0.308715 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.060957 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.089384 | | 3 1 1 1 | 10 22 2 2 | 25 50 | 3161 | 0.061678 | | 4 1 2 1 | 2 22 1 2 | 32 50 | 3168 | -0.064421 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.072608 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.102763 | | 1 1 3 1 | 20 21 1 2 | 56 49 | 3128 | 0.059296 | | 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | 0.063959 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.070213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.191119 Printed all double excitations greater than 0.058936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7260 % Double Excitation Contribution : 8.2740 % ||T1||/||T2|| : 3.3296 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 | | 0.846350 | | 3 1 | 2 2 | 17 | | -0.412818 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.087791 | | 3 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.060624 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.058052 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.089572 | | 3 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.060704 | | 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.065243 | | 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | 0.068317 | | 1 1 3 1 | 16 21 1 1 | 52 21 | 1332 | -0.064067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.191547 Printed all double excitations greater than 0.057529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7986 % Double Excitation Contribution : 8.2014 % ||T1||/||T2|| : 3.3456 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 | | 0.253422 | | 1 3 | 2 1 | 38 | | 0.783478 | | 1 3 | 3 1 | 39 | | 0.413126 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | 0.079884 | | 1 1 3 1 | 11 23 1 2 | 47 51 | 3247 | 0.058006 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | 0.094665 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.065756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9337 Printed all single excitations greater than 0.191623 Printed all double excitations greater than 0.057276 ******************************************************************************* -------------------------- 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 0.1865184383 5.0754248859 2 0.2649850688 7.2106105161 3 0.2678498875 7.2885662001 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.077276609622800 @@ 3 2 -106.998809979122782 @@ 3 3 -106.995945160358829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7999 % Double Excitation Contribution (+/-): 1.0250 % / 2.1751 % ||T1||/||T2|| : 5.4999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.893837 | | 1 3 | 2 1 | 38 | | -0.327167 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.045659 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.051736 | | 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.035908 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.042042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.196774 Printed all double excitations greater than 0.035778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8782 % Double Excitation Contribution (+/-): 1.0509 % / 2.0708 % ||T1||/||T2|| : 5.5707 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 | | 0.856242 | | 3 1 | 2 2 | 17 | | -0.428080 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.044316 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.039537 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.044673 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | -0.040754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.196853 Printed all double excitations greater than 0.035337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9612 % Double Excitation Contribution (+/-): 0.9806 % / 2.0582 % ||T1||/||T2|| : 5.6487 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 | | 0.272110 | | 1 3 | 2 1 | 38 | | 0.782533 | | 1 3 | 3 1 | 39 | | 0.423098 | | 1 3 | 4 1 | 40 | | 0.197392 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | -0.039681 | | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | -0.043711 | | 2 1 3 2 | 13 15 1 1 | 40 45 | (+) 7392 | -0.035168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.196938 Printed all double excitations greater than 0.034864 ******************************************************************************* -------------------------- 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 0.2500593585 6.8044612788 2 0.2513592386 6.8398328171 3 0.3257465595 8.8640147867 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.013735689413011 @@ 4 2 -107.012435809256786 @@ 4 3 -106.938048488347761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4520 % Double Excitation Contribution : 8.5480 % ||T1||/||T2|| : 3.2709 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 | | 0.600381 | | 2 3 | 2 1 | 29 | | -0.285747 | | 3 2 | 1 1 | 13 | | 0.600216 | | 3 2 | 2 1 | 14 | | -0.285665 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.063071 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.070990 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.071009 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.063088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.191261 Printed all double excitations greater than 0.058474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7424 % Double Excitation Contribution : 8.2576 % ||T1||/||T2|| : 3.3332 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 | | -0.602898 | | 2 3 | 2 1 | 29 | | 0.283231 | | 3 2 | 1 1 | 13 | | 0.603124 | | 3 2 | 2 1 | 14 | | -0.283335 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.063218 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.070713 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.070684 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.063192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.191564 Printed all double excitations greater than 0.057472 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2582 % Double Excitation Contribution : 8.7418 % ||T1||/||T2|| : 3.2310 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 | | 0.295142 | | 2 3 | 2 1 | 29 | | 0.590031 | | 3 2 | 1 1 | 13 | | 0.295442 | | 3 2 | 2 1 | 14 | | 0.590623 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.068519 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.060795 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.068445 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.060729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.191058 Printed all double excitations greater than 0.059133 ******************************************************************************* -------------------------- 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 0.2491801206 6.7805359995 2 0.2510998578 6.8327747043 3 0.3254210246 8.8551565293 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.014614927274465 @@ 4 2 -107.012695190136384 @@ 4 3 -106.938374023329132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0394 % Double Excitation Contribution (+/-): 0.8817 % / 2.0790 % ||T1||/||T2|| : 5.7251 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 | | 0.613795 | | 2 3 | 2 1 | 29 | | -0.298062 | | 3 2 | 1 1 | 13 | | 0.613685 | | 3 2 | 2 1 | 14 | | -0.298008 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.035711 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.035718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.197017 Printed all double excitations greater than 0.034413 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9021 % Double Excitation Contribution (+/-): 0.9098 % / 2.1881 % ||T1||/||T2|| : 5.5929 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 | | -0.619376 | | 2 3 | 2 1 | 29 | | 0.291302 | | 3 2 | 1 1 | 13 | | 0.619538 | | 3 2 | 2 1 | 14 | | -0.291376 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.036553 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.036543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.196878 Printed all double excitations greater than 0.035202 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6883 % Double Excitation Contribution (+/-): 1.0583 % / 2.2534 % ||T1||/||T2|| : 5.4033 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 | | 0.310042 | | 2 3 | 2 1 | 29 | | 0.602539 | | 3 2 | 1 1 | 13 | | 0.310447 | | 3 2 | 2 1 | 14 | | 0.603345 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.008123 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.014071 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.010275 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.034606 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.011406 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.015989 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.024188 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.010683 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.011024 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.010100 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.010536 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.007944 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.008485 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.010583 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.011348 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.026967 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.012165 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.017826 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.018286 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011459 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.012532 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.008225 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.009382 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.017811 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.019931 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.007307 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.007999 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.019763 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.021474 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.014025 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.014901 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.007678 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.008546 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.018612 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.019879 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.019262 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.018844 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.027220 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.030662 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.010285 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.013252 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.014058 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.020035 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.021258 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.011698 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.013943 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.020680 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (+) 5220 | -0.007510 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | 0.008526 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | -0.008975 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.011782 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.021468 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021132 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.010667 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.011007 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.010093 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.010529 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.007937 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.008477 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.010568 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.011332 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.013923 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.020651 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.008115 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.014052 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.008216 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.009373 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.017786 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.019904 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.007296 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.007987 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.019734 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.021443 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.014006 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.014880 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.007668 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.008535 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.021448 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021102 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.034556 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.011388 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.015968 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.024157 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.010263 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (+) 6510 | -0.007500 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | 0.008515 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | -0.008963 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.011766 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.018587 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.019853 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.012146 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.018262 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012515 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.011683 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.026932 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.019241 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.018820 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.030618 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.010269 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.014039 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.021230 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.017802 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.027179 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.013233 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011444 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.020008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196660 Printed all double excitations greater than 0.007279 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 : -107.2637950478876974 Iter. 1: Coupled cluster CCSD energy : -107.2506556231785595 Iter. 2: Coupled cluster CCSD energy : -107.2538951985051909 Iter. 3: Coupled cluster CCSD energy : -107.2558539507511028 Iter. 4: Coupled cluster CCSD energy : -107.2556475396527702 Iter. 5: Coupled cluster CCSD energy : -107.2555562489923062 Iter. 6: Coupled cluster CCSD energy : -107.2555379536537430 Iter. 7: Coupled cluster CCSD energy : -107.2555261749467235 Iter. 8: Coupled cluster CCSD energy : -107.2555185185228623 Iter. 9: Coupled cluster CCSD energy : -107.2555195492695645 Iter. 10: Coupled cluster CCSD energy : -107.2555196335905521 Iter. 11: Coupled cluster CCSD energy : -107.2555198540321584 Iter. 12: Coupled cluster CCSD energy : -107.2555198874286475 Iter. 13: Coupled cluster CCSD energy : -107.2555198437506050 Iter. 14: Coupled cluster CCSD energy : -107.2555198110640760 Iter. 15: Coupled cluster CCSD energy : -107.2555198051500724 CCSD energy converged to within 0.10D-07 is -107.255519805150 Final 2-norm of the CC vector function: 1.33525415D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9767383887 Total RSTAR energy: -107.2637950479 Total CCSD energy: -107.2555198052 +--------------------------------------------+ ! 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 0.2430975126 6.6150198168 2 0.2841722715 7.7327208620 3 0.2996729891 8.1545168439 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.012422292514700 @@ 1 2 -106.971347533635026 @@ 1 3 -106.955846816046062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2167 % Double Excitation Contribution : 4.7833 % ||T1||/||T2|| : 4.4616 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 | | 0.870856 | | 1 1 | 2 2 | 30 | | -0.349149 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.046077 | | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | 0.057784 | | 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | -0.061057 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.056101 | | 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.049537 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.056101 | | 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.049537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.195158 Printed all double excitations greater than 0.043741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1389 % Double Excitation Contribution : 4.8611 % ||T1||/||T2|| : 4.4240 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 | | 0.583283 | | 2 2 | 2 1 | 58 | | -0.327111 | | 3 3 | 1 1 | 72 | | -0.583283 | | 3 3 | 2 1 | 73 | | 0.327111 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.053528 | | 2 2 2 2 | 9 1 1 1 | 65 57 | 2137 | 0.044755 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.053528 | | 3 3 3 3 | 9 1 1 1 | 80 72 | 3232 | -0.044755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.195078 Printed all double excitations greater than 0.044096 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9795 % Double Excitation Contribution : 5.0205 % ||T1||/||T2|| : 4.3495 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 | | 0.625390 | | 2 2 | 2 1 | 58 | | -0.267889 | | 3 3 | 1 1 | 72 | | 0.625390 | | 3 3 | 2 1 | 73 | | -0.267889 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.053229 | | 2 2 2 2 | 9 1 1 1 | 65 57 | 2137 | 0.047326 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.053229 | | 3 3 3 3 | 9 1 1 1 | 80 72 | 3232 | 0.047326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.194915 Printed all double excitations greater than 0.044813 -------------------------- 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 0.2394912623 6.5168887537 2 0.2763129111 7.5188567858 3 0.2813505594 7.6559381687 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.016028542838555 @@ 1 2 -106.979206894061292 @@ 1 3 -106.974169245779976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3631 % Double Excitation Contribution (+/-): 0.4759 % / 1.1610 % ||T1||/||T2|| : 7.7518 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 | | 0.866878 | | 1 1 | 2 2 | 30 | | -0.363558 | | 1 1 | 4 2 | 32 | | -0.228948 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.027376 | | 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.030348 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.028059 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.028059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.198356 Printed all double excitations greater than 0.025588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5281 % Double Excitation Contribution (+/-): 0.5194 % / 0.9525 % ||T1||/||T2|| : 8.1816 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 | | 0.566575 | | 2 2 | 2 1 | 58 | | -0.345072 | | 3 3 | 1 1 | 72 | | 0.566575 | | 3 3 | 2 1 | 73 | | -0.345072 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | -0.005038 | | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.006431 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.004975 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | -0.005800 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.009315 | | 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | -0.005544 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | 0.005897 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.009762 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.011008 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | -0.005989 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.007066 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.012203 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.013796 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.008387 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.009315 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.009086 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.010544 | | 2 1 2 1 | 2 10 1 2 | 58 38 | (+) 1691 | -0.005521 | | 2 1 2 1 | 2 10 1 2 | 58 38 | (-) 1691 | 0.006339 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.005434 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.012557 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.015048 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (+) 1695 | 0.007439 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | -0.008862 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | -0.005038 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.006431 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.004975 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | -0.005800 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.009315 | | 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | -0.005544 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | 0.005897 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.009762 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.011008 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | -0.005989 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.007066 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.012203 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.013796 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.008387 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.009315 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.009086 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.010544 | | 3 1 3 1 | 2 10 1 2 | 73 38 | (+) 2666 | -0.005521 | | 3 1 3 1 | 2 10 1 2 | 73 38 | (-) 2666 | 0.006339 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.005434 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.012557 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.015048 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (+) 2670 | 0.007439 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | -0.008862 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.006427 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.019804 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.006345 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.013199 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.006188 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.021305 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | -0.009835 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.008225 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.012081 | | 2 2 2 2 | 9 3 1 1 | 65 59 | (-) 2139 | -0.006296 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.015256 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.013640 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.005139 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.017987 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.015709 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.006287 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.004942 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.008763 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.009970 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.013621 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.016149 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.013640 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.005139 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.011620 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | -0.012037 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | -0.007760 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.005453 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.006092 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.006298 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007686 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.008981 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.017987 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.015709 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.012037 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.007760 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.009635 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.006287 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.004942 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.005453 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.008763 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.009970 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.006092 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.006298 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.013621 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.016149 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007686 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.008981 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.006427 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.019804 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.006345 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.013199 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.006188 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.021305 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.009835 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.008225 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.012081 | | 3 3 3 3 | 9 3 1 1 | 80 74 | (-) 3234 | -0.006296 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006765 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007327 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007327 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006765 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007327 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.198523 Printed all double excitations greater than 0.004853 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4484 % Double Excitation Contribution (+/-): 0.3645 % / 1.1871 % ||T1||/||T2|| : 7.9656 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 | | -0.583871 | | 2 2 | 2 1 | 58 | | 0.339151 | | 3 3 | 1 1 | 72 | | 0.583871 | | 3 3 | 2 1 | 73 | | -0.339151 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | 0.005015 | | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.006835 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.005278 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.005831 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009737 | | 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | 0.005606 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.009691 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.011490 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.005508 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.007118 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.012170 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.014408 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.007805 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.009414 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | -0.009153 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | 0.010978 | | 2 1 2 1 | 2 10 1 2 | 58 38 | (+) 1691 | 0.005181 | | 2 1 2 1 | 2 10 1 2 | 58 38 | (-) 1691 | -0.006357 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.005649 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.012748 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.015591 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (+) 1695 | -0.007083 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | 0.008794 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | -0.005015 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.006835 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.005278 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | -0.005831 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.009737 | | 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | -0.005606 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.009691 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.011490 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | -0.005508 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.007118 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.012170 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.014408 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.007805 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.009414 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.009153 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.010978 | | 3 1 3 1 | 2 10 1 2 | 73 38 | (+) 2666 | -0.005181 | | 3 1 3 1 | 2 10 1 2 | 73 38 | (-) 2666 | 0.006357 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.005649 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.012748 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.015591 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (+) 2670 | 0.007083 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | -0.008794 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | -0.006924 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.020923 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.006669 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.013722 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | 0.006448 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | -0.022083 | | 2 2 2 2 | 11 1 1 1 | 67 57 | (-) 2268 | -0.004994 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.010097 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.008229 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | 0.011985 | | 2 2 2 2 | 9 3 1 1 | 65 59 | (-) 2139 | 0.005675 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | 0.018047 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | -0.016022 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.014339 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.021420 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.007541 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.008610 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.010968 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | 0.005108 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | -0.013805 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | -0.017079 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.016022 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | 0.013247 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.006884 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.013736 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.006158 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | -0.005430 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.007144 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | 0.007248 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | 0.009261 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.014339 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.021420 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.006884 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.013736 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | 0.010405 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.007541 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.006158 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.008610 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.010968 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.005430 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.007144 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.005108 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.013805 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.017079 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007248 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009261 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.006924 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.020923 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.006669 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.013722 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.006448 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.022083 | | 3 3 3 3 | 11 1 1 1 | 82 72 | (-) 3393 | 0.004994 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.010097 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.008229 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.011985 | | 3 3 3 3 | 9 3 1 1 | 80 74 | (-) 3234 | -0.005675 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006988 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007556 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007451 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006988 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007451 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.198442 Printed all double excitations greater than 0.004983 ******************************************************************************* -------------------------- 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 0.2252625464 6.1297056994 2 0.3025570935 8.2329973170 3 0.3062503636 8.3334963086 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.030257258705376 @@ 2 2 -106.952962711637923 @@ 2 3 -106.949269441543095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0232 % Double Excitation Contribution : 4.9768 % ||T1||/||T2|| : 4.3696 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 | | 0.870197 | | 1 2 | 2 1 | 32 | | -0.349331 | | 1 2 | 4 1 | 34 | | -0.207690 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.071305 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.065676 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.056308 | | 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | 0.045266 | | 1 1 2 1 | 6 14 1 2 | 36 42 | 2660 | 0.049699 | | 4 1 3 1 | 4 13 1 2 | 62 41 | 2622 | -0.046572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.194960 Printed all double excitations greater than 0.044618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2167 % Double Excitation Contribution : 4.7833 % ||T1||/||T2|| : 4.4616 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 | | 0.815800 | | 2 1 | 2 2 | 17 | | -0.473737 | | 2 1 | 3 2 | 18 | | -0.203371 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.054612 | | 2 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.047371 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.052805 | | 2 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.046841 | | 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | 0.051208 | | 1 1 2 1 | 22 21 1 1 | 52 21 | 1332 | -0.056796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195158 Printed all double excitations greater than 0.043741 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1814 % Double Excitation Contribution : 4.8186 % ||T1||/||T2|| : 4.4444 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 | | 0.295069 | | 1 2 | 2 1 | 32 | | 0.743852 | | 1 2 | 3 1 | 33 | | 0.463790 | | 1 2 | 6 1 | 36 | | 0.205054 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | 0.062326 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.058997 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | 0.047759 | | 1 1 2 1 | 28 15 1 2 | 58 43 | 2746 | 0.045067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.195122 Printed all double excitations greater than 0.043903 ******************************************************************************* -------------------------- 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 0.2228997202 6.0654099276 2 0.3000848510 8.1657241759 3 0.3021649673 8.2223270208 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.032620084915806 @@ 2 2 -106.955434954158036 @@ 2 3 -106.953354837819489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3521 % Double Excitation Contribution (+/-): 0.4204 % / 1.2276 % ||T1||/||T2|| : 7.7255 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 | | 0.870693 | | 1 2 | 2 1 | 32 | | -0.373349 | | 1 2 | 4 1 | 34 | | -0.230625 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.034935 | | 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.032709 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.028323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198345 Printed all double excitations greater than 0.025674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4176 % Double Excitation Contribution (+/-): 0.4161 % / 1.1664 % ||T1||/||T2|| : 7.8863 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 | | 0.790384 | | 2 1 | 2 2 | 17 | | -0.479354 | | 2 1 | 3 2 | 18 | | -0.215206 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.025645 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.025684 | | 1 1 2 1 | 22 21 1 1 | 52 21 | (-) 1332 | 0.027578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.198411 Printed all double excitations greater than 0.025159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4149 % Double Excitation Contribution (+/-): 0.3993 % / 1.1857 % ||T1||/||T2|| : 7.8796 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 | | 0.316966 | | 1 2 | 2 1 | 32 | | 0.709574 | | 1 2 | 3 1 | 33 | | 0.461068 | | 1 2 | 6 1 | 36 | | 0.231652 | | 2 1 | 1 2 | 16 | | 0.200874 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | -0.027702 | | 1 1 2 1 | 13 15 1 2 | 43 43 | (-) 2731 | -0.027688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.198409 Printed all double excitations greater than 0.025180 ******************************************************************************* -------------------------- 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 0.2252625464 6.1297056994 2 0.3025570935 8.2329973170 3 0.3062503636 8.3334963085 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.030257258705390 @@ 3 2 -106.952962711637923 @@ 3 3 -106.949269441543109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0232 % Double Excitation Contribution : 4.9768 % ||T1||/||T2|| : 4.3696 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 | | 0.870197 | | 1 3 | 2 1 | 38 | | -0.349331 | | 1 3 | 4 1 | 40 | | -0.207690 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 22 1 2 | 2 50 | 3138 | -0.046572 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.056308 | | 3 1 1 1 | 10 22 2 2 | 25 50 | 3161 | 0.049699 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.071305 | | 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | 0.045266 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.065676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.194960 Printed all double excitations greater than 0.044618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2167 % Double Excitation Contribution : 4.7833 % ||T1||/||T2|| : 4.4616 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 | | 0.815800 | | 3 1 | 2 2 | 17 | | -0.473737 | | 3 1 | 3 2 | 18 | | -0.203371 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.052805 | | 3 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.046841 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.054612 | | 3 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.047371 | | 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | 0.051208 | | 1 1 3 1 | 16 21 1 1 | 52 21 | 1332 | -0.056796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195158 Printed all double excitations greater than 0.043741 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1814 % Double Excitation Contribution : 4.8186 % ||T1||/||T2|| : 4.4444 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 | | 0.295069 | | 1 3 | 2 1 | 38 | | 0.743852 | | 1 3 | 3 1 | 39 | | 0.463790 | | 1 3 | 6 1 | 42 | | 0.205054 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | 0.047759 | | 1 1 3 1 | 11 23 1 2 | 47 51 | 3247 | 0.045067 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | 0.062326 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.058997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.195122 Printed all double excitations greater than 0.043903 ******************************************************************************* -------------------------- 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 0.2228997202 6.0654099276 2 0.3000848510 8.1657241759 3 0.3021649673 8.2223270208 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.032620084915820 @@ 3 2 -106.955434954158036 @@ 3 3 -106.953354837819518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3521 % Double Excitation Contribution (+/-): 0.4204 % / 1.2276 % ||T1||/||T2|| : 7.7255 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 | | 0.870693 | | 1 3 | 2 1 | 38 | | -0.373349 | | 1 3 | 4 1 | 40 | | -0.230625 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.028323 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.034935 | | 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.032709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198345 Printed all double excitations greater than 0.025674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4176 % Double Excitation Contribution (+/-): 0.4161 % / 1.1664 % ||T1||/||T2|| : 7.8863 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 | | 0.790384 | | 3 1 | 2 2 | 17 | | -0.479354 | | 3 1 | 3 2 | 18 | | -0.215206 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.025684 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.025645 | | 1 1 3 1 | 16 21 1 1 | 52 21 | (-) 1332 | 0.027578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.198411 Printed all double excitations greater than 0.025159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4149 % Double Excitation Contribution (+/-): 0.3993 % / 1.1857 % ||T1||/||T2|| : 7.8796 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 | | 0.316966 | | 1 3 | 2 1 | 38 | | 0.709574 | | 1 3 | 3 1 | 39 | | 0.461068 | | 1 3 | 6 1 | 42 | | 0.231652 | | 3 1 | 1 2 | 16 | | 0.200874 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | -0.027702 | | 1 1 3 1 | 26 23 1 2 | 62 51 | (-) 3262 | -0.027688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.198409 Printed all double excitations greater than 0.025180 ******************************************************************************* -------------------------- 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 0.2841718614 7.7327097010 2 0.2854199223 7.7666711670 3 0.3662506045 9.9661859152 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.971347943794299 @@ 4 2 -106.970099882847109 @@ 4 3 -106.889269200685959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9573 % Double Excitation Contribution : 5.0427 % ||T1||/||T2|| : 4.3394 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 | | 0.582725 | | 2 3 | 2 1 | 29 | | -0.326790 | | 3 2 | 1 1 | 13 | | 0.582725 | | 3 2 | 2 1 | 14 | | -0.326790 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.047969 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.047969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.194892 Printed all double excitations greater than 0.044912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1891 % Double Excitation Contribution : 4.8109 % ||T1||/||T2|| : 4.4482 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 | | -0.584717 | | 2 3 | 2 1 | 29 | | 0.325660 | | 3 2 | 1 1 | 13 | | 0.584723 | | 3 2 | 2 1 | 14 | | -0.325663 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.044246 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.047155 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.047155 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | -0.044246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.195130 Printed all double excitations greater than 0.043868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1268 % Double Excitation Contribution : 4.8732 % ||T1||/||T2|| : 4.4182 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 | | 0.355410 | | 2 3 | 2 1 | 29 | | 0.568357 | | 3 2 | 1 1 | 13 | | 0.355577 | | 3 2 | 2 1 | 14 | | 0.568627 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.046204 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.046182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.195066 Printed all double excitations greater than 0.044151 ******************************************************************************* -------------------------- 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 0.2813509418 7.6559485741 2 0.2850272569 7.7559861982 3 0.3654199652 9.9435830701 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.974168863390375 @@ 4 2 -106.970492548235526 @@ 4 3 -106.890099839983534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4484 % Double Excitation Contribution (+/-): 0.3645 % / 1.1871 % ||T1||/||T2|| : 7.9656 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 | | 0.583897 | | 2 3 | 2 1 | 29 | | -0.339085 | | 3 2 | 1 1 | 13 | | 0.583901 | | 3 2 | 2 1 | 14 | | -0.339086 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006989 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.006989 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007451 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007557 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007557 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007451 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.013948 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.006441 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.022172 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008023 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.013184 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.005082 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.008528 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.012125 | | 4 1 1 1 | 3 3 1 2 | 3 31 | (-) 5359 | 0.005773 | | 4 1 1 1 | 3 3 2 2 | 9 31 | (-) 5365 | 0.005684 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.009691 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.011489 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.012171 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.014410 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.009155 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.010980 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.005649 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.012749 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.015592 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.010276 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.014341 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.018925 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.006297 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008610 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010743 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.005116 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013806 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.016993 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.005507 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.007116 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.007804 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.009411 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | -0.005180 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | 0.006355 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.007081 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.008791 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.005991 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.006880 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.010638 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.005429 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.006841 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007245 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009112 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (+) 6424 | -0.005016 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006836 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.005279 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | -0.005832 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.009738 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (+) 5134 | -0.005016 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.006836 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.005279 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | -0.005832 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.009738 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.010029 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.012667 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.023424 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.007915 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.005604 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.005185 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.007252 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.009691 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.011489 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.012171 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.014409 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.009154 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.010979 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.005649 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.012749 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.015592 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.012667 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.023424 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.007915 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.013948 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.006441 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.022172 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.005507 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.007116 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.007804 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.009411 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | -0.005180 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | 0.006355 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.005185 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.007253 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.013184 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.005082 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.008528 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.012125 | | 4 2 1 2 | 6 6 1 1 | 6 62 | (-) 6664 | 0.005773 | | 4 2 1 2 | 6 6 2 1 | 12 62 | (-) 6670 | 0.005684 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008023 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.005604 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.007081 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.008791 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.010276 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.018925 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.006297 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010743 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.005116 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.016993 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.010029 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.005992 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.010639 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.006841 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009112 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.014340 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.006880 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008610 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.005429 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013806 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.198442 Printed all double excitations greater than 0.004982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3773 % Double Excitation Contribution (+/-): 0.3755 % / 1.2472 % ||T1||/||T2|| : 7.7862 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 | | -0.593673 | | 2 3 | 2 1 | 29 | | 0.331499 | | 3 2 | 1 1 | 13 | | 0.593664 | | 3 2 | 2 1 | 14 | | -0.331494 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007128 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007128 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007610 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007610 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007610 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007610 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.014274 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.006581 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.022613 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008304 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.013496 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.005237 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.008462 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.011923 | | 4 1 1 1 | 3 3 1 2 | 3 31 | (-) 5359 | 0.006268 | | 4 1 1 1 | 3 3 2 2 | 9 31 | (-) 5365 | 0.005234 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.009819 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.011642 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.012311 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.014584 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.009271 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.011125 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.005716 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.012926 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.015811 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.005121 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.010595 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.015025 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.019371 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.006422 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008967 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010878 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.005205 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.014265 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.017195 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.005352 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.006933 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.007588 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.009159 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | 0.006170 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.006873 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.008537 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.006103 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.007055 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.010567 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.005593 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.006673 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007264 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008795 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (+) 6424 | 0.005099 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006955 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.005372 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.005918 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009887 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (+) 5134 | -0.005099 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.006955 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.005372 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | -0.005918 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.009887 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.011929 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.013857 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.024318 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.008276 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.005463 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.007207 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.008273 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.009819 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.011642 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.012311 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.014584 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | -0.009271 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.011125 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.005716 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.012926 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.015811 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.013857 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.024318 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.008276 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.014274 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.006581 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.022613 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.005352 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.006933 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.007589 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.009159 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.006170 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.007207 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.008273 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.013497 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.005237 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.008462 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.011924 | | 4 2 1 2 | 6 6 1 1 | 6 62 | (-) 6664 | -0.006268 | | 4 2 1 2 | 6 6 2 1 | 12 62 | (-) 6670 | -0.005234 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.008304 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.005463 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.006873 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.008537 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.010595 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.019371 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.006422 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.010878 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.005205 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.017196 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.011929 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.005121 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.006103 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.010567 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.006673 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.008795 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.015026 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.007055 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.008967 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.005593 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.014266 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.007264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.198371 Printed all double excitations greater than 0.005095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3551 % Double Excitation Contribution (+/-): 0.4176 % / 1.2273 % ||T1||/||T2|| : 7.7326 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 | | 0.374485 | | 2 3 | 2 1 | 29 | | 0.567874 | | 3 2 | 1 1 | 13 | | 0.374256 | | 3 2 | 2 1 | 14 | | 0.567508 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | 0.006796 | | 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | -0.006801 | | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007260 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007335 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007340 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007265 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.008628 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.014990 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.022705 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.007733 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.013750 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.006210 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.021332 | | 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.005399 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.006205 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.006905 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.007101 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.008251 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.005980 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.007079 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.008538 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.010338 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.013257 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.007592 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.011630 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.012521 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.005258 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.006410 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.009697 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.011674 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.009228 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.011308 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.011967 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.014505 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.008861 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.010718 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.005910 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.012373 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.015229 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.009745 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.009324 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.014404 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.018327 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.006275 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.008522 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.010733 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.013157 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.016310 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.006354 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.006350 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.006440 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.009049 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.015502 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | 0.006615 | | 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.005246 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | -0.005706 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.009532 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.011263 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.011758 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.006209 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.006909 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.007105 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.008256 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.005984 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.007084 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.008543 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.010344 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.009054 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.015511 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.008633 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.015000 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.009234 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.011315 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.011975 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.014514 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.008867 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.010725 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.005914 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.011269 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.011767 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.022720 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.007739 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.013759 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.006214 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.021346 | | 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.005401 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | 0.006619 | | 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.005249 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | -0.005710 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.009538 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.012381 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.015239 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.007597 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.012530 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.006414 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.011681 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.006445 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013266 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.009751 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.009331 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.018339 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.006279 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.010740 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.016320 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.011638 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.014414 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.005262 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.008528 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009703 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.013166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.198348 Printed all double excitations greater than 0.005130 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 : -107.2555198051500724 Iter. 1: Coupled cluster CC3 energy : -107.2651101074818598 Iter. 2: Coupled cluster CC3 energy : -107.2644298437645887 Iter. 3: Coupled cluster CC3 energy : -107.2645558625396092 Iter. 4: Coupled cluster CC3 energy : -107.2646428154794052 Iter. 5: Coupled cluster CC3 energy : -107.2646576886056380 Iter. 6: Coupled cluster CC3 energy : -107.2646486237943577 Iter. 7: Coupled cluster CC3 energy : -107.2646491063626542 Iter. 8: Coupled cluster CC3 energy : -107.2646501798010377 Iter. 9: Coupled cluster CC3 energy : -107.2646499100308120 Iter. 10: Coupled cluster CC3 energy : -107.2646500109818390 Iter. 11: Coupled cluster CC3 energy : -107.2646500314254467 Iter. 12: Coupled cluster CC3 energy : -107.2646500002312564 Iter. 13: Coupled cluster CC3 energy : -107.2646500012971131 CC3 energy converged to within 0.10D-07 is -107.264650001297 Final 2-norm of the CC vector function: 1.65332712D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9767383887 Total RSTAR energy: -107.2555198052 Total CC3 energy: -107.2646500013 +--------------------------------------------+ ! 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= 0.299673 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2381591330 6.4806396717 2 0.2824430810 7.6856671954 3 0.2937897691 7.9944262850 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.026490868279581 @@ 1 2 -106.982206920264858 @@ 1 3 -106.970860232157150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2816 % Double Excitation Contribution : 9.7184 % ||T1||/||T2|| : 3.0479 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 | | 0.849943 | | 1 1 | 2 2 | 30 | | -0.334405 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.077301 | | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | 0.081021 | | 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | -0.065415 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.065562 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.098526 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.065562 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.098526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.190033 Printed all double excitations greater than 0.062349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2906 % Double Excitation Contribution : 8.7094 % ||T1||/||T2|| : 3.2376 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 | | 0.569767 | | 2 2 | 2 1 | 58 | | -0.323627 | | 3 3 | 1 1 | 72 | | -0.569767 | | 3 3 | 2 1 | 73 | | 0.323627 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.065573 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.078621 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.065573 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.078621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.191092 Printed all double excitations greater than 0.059023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4909 % Double Excitation Contribution : 10.5091 % ||T1||/||T2|| : 2.9182 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 | | 0.599379 | | 2 2 | 2 1 | 58 | | -0.277665 | | 3 3 | 1 1 | 72 | | 0.599379 | | 3 3 | 2 1 | 73 | | -0.277665 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.067225 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.080423 | | 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.078752 | | 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | 0.071140 | | 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | 0.071140 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.067225 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.080423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.189199 Printed all double excitations greater than 0.064835 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= 0.293790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238183 6.481303 2 0.282454 7.685952 3 0.293820 7.995251 Converged root to diff. -0.000030 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.970829909404898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3110 % Double Excitation Contribution : 9.6890 % ||T1||/||T2|| : 3.0530 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 | | 0.850091 | | 1 1 | 2 2 | 30 | | -0.334443 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.077140 | | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | 0.080928 | | 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | -0.065419 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.065378 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.098317 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.065378 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.098317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.190064 Printed all double excitations greater than 0.062254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3093 % Double Excitation Contribution : 8.6907 % ||T1||/||T2|| : 3.2414 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 | | 0.569834 | | 2 2 | 2 1 | 58 | | -0.323655 | | 3 3 | 1 1 | 72 | | -0.569834 | | 3 3 | 2 1 | 73 | | 0.323655 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.065447 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.078518 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.065447 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.078518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.191112 Printed all double excitations greater than 0.058960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5238 % Double Excitation Contribution : 10.4762 % ||T1||/||T2|| : 2.9233 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 | | 0.599487 | | 2 2 | 2 1 | 58 | | -0.277711 | | 3 3 | 1 1 | 72 | | 0.599487 | | 3 3 | 2 1 | 73 | | -0.277711 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.067074 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.080296 | | 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.078502 | | 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | 0.070993 | | 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | 0.070993 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.067074 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.080296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.189234 Printed all double excitations greater than 0.064734 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= 0.282454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238232 6.482612 2 0.282473 7.686472 Converged root to diff. -0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.982177337705309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3665 % Double Excitation Contribution : 9.6335 % ||T1||/||T2|| : 3.0628 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 | | 0.850366 | | 1 1 | 2 2 | 30 | | -0.334540 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.076837 | | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | 0.080756 | | 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | -0.065423 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.065024 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.097921 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.065024 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.097921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.190123 Printed all double excitations greater than 0.062076 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3451 % Double Excitation Contribution : 8.6549 % ||T1||/||T2|| : 3.2487 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 | | 0.569964 | | 2 2 | 2 1 | 58 | | -0.323700 | | 3 3 | 1 1 | 72 | | -0.569964 | | 3 3 | 2 1 | 73 | | 0.323700 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.065209 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.078318 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.065209 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.078318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.191149 Printed all double excitations greater than 0.058839 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238421 6.487761 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238421 6.487760 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 -107.026229192958837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5712 % Double Excitation Contribution : 9.4288 % ||T1||/||T2|| : 3.0993 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 | | 0.851161 | | 1 1 | 2 2 | 30 | | -0.335299 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.075709 | | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | 0.080103 | | 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | -0.065429 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.063681 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.096422 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.063681 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.096422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.190338 Printed all double excitations greater than 0.061413 -------------------------- 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= 0.281351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2358441000 6.4176444189 2 0.2763903270 7.5209633798 3 0.2805641638 7.6345392560 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.028805901292344 @@ 1 2 -106.988259674302753 @@ 1 3 -106.984085837521519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2923 % Double Excitation Contribution (+/-): 1.3330 % / 2.3747 % ||T1||/||T2|| : 5.0962 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 | | 0.864172 | | 1 1 | 2 2 | 30 | | -0.353038 | | 1 1 | 4 2 | 32 | | -0.220394 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.038988 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.045280 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.049647 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.045280 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.049647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.196257 Printed all double excitations greater than 0.038511 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1269 % Double Excitation Contribution (+/-): 1.2481 % / 1.6250 % ||T1||/||T2|| : 5.8143 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 | | 0.566021 | | 2 2 | 2 1 | 58 | | -0.343801 | | 3 3 | 1 1 | 72 | | 0.566021 | | 3 3 | 2 1 | 73 | | -0.343801 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.007993 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.010127 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | 0.012017 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | -0.008554 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.018584 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.019507 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | -0.010696 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.011695 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.019072 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.020475 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.012424 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.013166 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.012527 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.013960 | | 2 1 2 1 | 2 10 1 2 | 58 38 | (+) 1691 | -0.007388 | | 2 1 2 1 | 2 10 1 2 | 58 38 | (-) 1691 | 0.008164 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.006900 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.014237 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.016811 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (+) 1695 | 0.008344 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | -0.009758 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.007993 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.010127 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | 0.012017 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | -0.008554 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.018584 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.019507 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | -0.010696 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.011695 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.019072 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.020475 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.012424 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.013166 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.012527 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.013960 | | 3 1 3 1 | 2 10 1 2 | 73 38 | (+) 2666 | -0.007388 | | 3 1 3 1 | 2 10 1 2 | 73 38 | (-) 2666 | 0.008164 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.006900 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.014237 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.016811 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (+) 2670 | 0.008344 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | -0.009758 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.011013 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.030329 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.009789 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.016338 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007374 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.023702 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | -0.014796 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.010126 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.013348 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.033603 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.028380 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.010011 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.031868 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.026717 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.011711 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.008482 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.011869 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.013053 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.015575 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.018396 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.028380 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.010011 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.022379 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | -0.020155 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | -0.012898 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.009191 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.008021 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.008180 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.008539 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.010130 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.031868 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.026717 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.020155 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.012898 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.013090 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.011711 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.008482 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.009191 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011869 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.013053 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.008021 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.008180 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.015575 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.018396 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.008539 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.010130 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.011013 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.030329 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.009789 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.016338 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007374 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.023702 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.014796 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.010126 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.013348 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.007191 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007860 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007860 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.007191 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007860 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.197106 Printed all double excitations greater than 0.006780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9743 % Double Excitation Contribution (+/-): 0.7587 % / 2.2670 % ||T1||/||T2|| : 5.6613 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 | | -0.579739 | | 2 2 | 2 1 | 58 | | 0.338054 | | 3 3 | 1 1 | 72 | | 0.579739 | | 3 3 | 2 1 | 73 | | -0.338054 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | 0.036335 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.035333 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.035333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.196951 Printed all double excitations greater than 0.034789 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= 0.280564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235835 6.417390 2 0.276383 7.520754 3 0.280556 7.634329 Converged root to diff. 0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.984093581589434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2923 % Double Excitation Contribution (+/-): 1.3330 % / 2.3747 % ||T1||/||T2|| : 5.0962 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 | | 0.864172 | | 1 1 | 2 2 | 30 | | -0.353038 | | 1 1 | 4 2 | 32 | | -0.220394 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.038988 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.045280 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.049647 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.045280 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.049647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.196257 Printed all double excitations greater than 0.038511 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1269 % Double Excitation Contribution (+/-): 1.2481 % / 1.6250 % ||T1||/||T2|| : 5.8143 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 | | 0.566021 | | 2 2 | 2 1 | 58 | | -0.343801 | | 3 3 | 1 1 | 72 | | 0.566021 | | 3 3 | 2 1 | 73 | | -0.343801 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.007993 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.010127 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | 0.012017 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | -0.008554 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.018584 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.019507 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | -0.010696 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.011695 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.019072 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.020475 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.012424 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.013166 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.012527 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.013960 | | 2 1 2 1 | 2 10 1 2 | 58 38 | (+) 1691 | -0.007388 | | 2 1 2 1 | 2 10 1 2 | 58 38 | (-) 1691 | 0.008164 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.006900 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.014237 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.016811 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (+) 1695 | 0.008344 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | -0.009758 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.007993 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.010127 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | 0.012017 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | -0.008554 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.018584 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.019507 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | -0.010696 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.011695 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.019072 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.020475 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.012424 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.013166 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.012527 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.013960 | | 3 1 3 1 | 2 10 1 2 | 73 38 | (+) 2666 | -0.007388 | | 3 1 3 1 | 2 10 1 2 | 73 38 | (-) 2666 | 0.008164 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.006900 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.014237 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.016811 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (+) 2670 | 0.008344 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | -0.009758 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.011013 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.030329 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.009789 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.016338 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007374 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.023702 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | -0.014796 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.010126 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.013348 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.033603 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.028380 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.010011 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.031868 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.026717 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.011711 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.008482 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.011869 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.013053 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.015575 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.018396 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.028380 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.010011 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.022379 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | -0.020155 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | -0.012898 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.009191 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.008021 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.008180 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.008539 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.010130 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.031868 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.026717 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.020155 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.012898 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.013090 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.011711 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.008482 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.009191 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011869 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.013053 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.008021 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.008180 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.015575 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.018396 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.008539 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.010130 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.011013 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.030329 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.009789 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.016338 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007374 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.023702 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.014796 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.010126 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.013348 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.007191 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007860 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007860 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.007191 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007860 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.197106 Printed all double excitations greater than 0.006780 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9743 % Double Excitation Contribution (+/-): 0.7587 % / 2.2670 % ||T1||/||T2|| : 5.6613 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 | | -0.579739 | | 2 2 | 2 1 | 58 | | 0.338054 | | 3 3 | 1 1 | 72 | | 0.579739 | | 3 3 | 2 1 | 73 | | -0.338054 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | 0.036335 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.035333 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.035333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.196951 Printed all double excitations greater than 0.034789 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= 0.276383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235871 6.418379 2 0.276398 7.521161 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.988252411272200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3029 % Double Excitation Contribution (+/-): 1.3286 % / 2.3685 % ||T1||/||T2|| : 5.1037 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 | | 0.864232 | | 1 1 | 2 2 | 30 | | -0.353030 | | 1 1 | 4 2 | 32 | | -0.220404 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.038942 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.045197 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.049561 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.045197 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.049561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.196268 Printed all double excitations greater than 0.038456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1328 % Double Excitation Contribution (+/-): 1.2450 % / 1.6222 % ||T1||/||T2|| : 5.8205 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 | | 0.566051 | | 2 2 | 2 1 | 58 | | -0.343798 | | 3 3 | 1 1 | 72 | | 0.566051 | | 3 3 | 2 1 | 73 | | -0.343798 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.007987 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.010124 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | 0.011992 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | -0.008541 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.018550 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.019474 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | -0.010681 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.011679 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.019051 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.020453 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.012412 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.013154 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.012517 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.013950 | | 2 1 2 1 | 2 10 1 2 | 58 38 | (+) 1691 | -0.007382 | | 2 1 2 1 | 2 10 1 2 | 58 38 | (-) 1691 | 0.008159 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.006895 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.014234 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.016807 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (+) 1695 | 0.008342 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | -0.009756 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.007987 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.010124 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | 0.011992 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | -0.008541 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.018550 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.019474 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | -0.010681 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.011679 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.019051 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.020453 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.012412 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.013154 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.012517 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.013950 | | 3 1 3 1 | 2 10 1 2 | 73 38 | (+) 2666 | -0.007382 | | 3 1 3 1 | 2 10 1 2 | 73 38 | (-) 2666 | 0.008159 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.006895 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.014234 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.016807 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (+) 2670 | 0.008342 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | -0.009756 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.010992 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.030288 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.009779 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.016330 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007371 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.023696 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | -0.014777 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.010121 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.013345 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.033528 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.028325 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.009992 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.031822 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.026675 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.011695 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.008471 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.011861 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.013046 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.015571 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.018390 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.028325 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.009992 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.022342 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | -0.020132 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | -0.012880 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.009180 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.008017 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.008175 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.008537 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.010127 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.031822 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.026675 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.020132 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.012880 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.013084 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.011695 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.008471 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.009180 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011861 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.013046 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.008017 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.008175 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.015571 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.018390 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.008537 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.010127 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.010992 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.030288 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.009779 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.016330 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007371 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.023696 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.014777 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.010121 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.013345 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.007191 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007859 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007859 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.007191 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007859 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.197112 Printed all double excitations greater than 0.006773 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.235871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235997 6.421816 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.235997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235999 6.421856 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 -107.028651136008520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3889 % Double Excitation Contribution (+/-): 1.2884 % / 2.3228 % ||T1||/||T2|| : 5.1664 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 | | 0.864481 | | 1 1 | 2 2 | 30 | | -0.353336 | | 1 1 | 4 2 | 32 | | -0.220779 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.038654 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.044451 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.048864 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.044451 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.048864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.196356 Printed all double excitations greater than 0.038006 ******************************************************************************* -------------------------- 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= 0.306250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2216067887 6.0302274706 2 0.2997101310 8.1555275262 3 0.3048373624 8.2950465899 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.043043212605184 @@ 2 2 -106.964939870297925 @@ 2 3 -106.959812638895528 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2193 % Double Excitation Contribution : 9.7807 % ||T1||/||T2|| : 3.0371 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 | | 0.848023 | | 1 2 | 2 1 | 32 | | -0.337275 | | 1 2 | 4 1 | 34 | | -0.202339 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.071462 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.109714 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.071171 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.065742 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.097422 | | 1 1 2 1 | 22 13 1 2 | 52 41 | 2612 | 0.064234 | | 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | 0.067996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.189968 Printed all double excitations greater than 0.062548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9691 % Double Excitation Contribution : 9.0309 % ||T1||/||T2|| : 3.1738 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 | | 0.797200 | | 2 1 | 2 2 | 17 | | -0.468276 | | 2 1 | 3 2 | 18 | | -0.195219 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.090594 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.089207 | | 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.063252 | | 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | 0.070230 | | 1 1 2 1 | 22 21 1 1 | 52 21 | 1332 | -0.061031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.190755 Printed all double excitations greater than 0.060103 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0317 % Double Excitation Contribution : 8.9683 % ||T1||/||T2|| : 3.1860 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 | | 0.280546 | | 1 2 | 2 1 | 32 | | 0.730901 | | 1 2 | 3 1 | 33 | | 0.455121 | | 1 2 | 6 1 | 36 | | 0.199248 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | 0.092688 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.064341 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | 0.079335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.190821 Printed all double excitations greater than 0.059894 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= 0.304837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221614 6.030426 2 0.299716 8.155698 3 0.304839 8.295079 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 -106.959811452099672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2257 % Double Excitation Contribution : 9.7743 % ||T1||/||T2|| : 3.0382 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 | | 0.848045 | | 1 2 | 2 1 | 32 | | -0.337308 | | 1 2 | 4 1 | 34 | | -0.202338 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.071423 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.109668 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.071169 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.065708 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.097378 | | 1 1 2 1 | 22 13 1 2 | 52 41 | 2612 | 0.064200 | | 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | 0.067972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.189974 Printed all double excitations greater than 0.062528 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9744 % Double Excitation Contribution : 9.0256 % ||T1||/||T2|| : 3.1748 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 | | 0.797240 | | 2 1 | 2 2 | 17 | | -0.468268 | | 2 1 | 3 2 | 18 | | -0.195209 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.090557 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.089170 | | 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.063228 | | 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | 0.070211 | | 1 1 2 1 | 22 21 1 1 | 52 21 | 1332 | -0.061027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.190761 Printed all double excitations greater than 0.060085 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0369 % Double Excitation Contribution : 8.9631 % ||T1||/||T2|| : 3.1870 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 | | 0.280573 | | 1 2 | 2 1 | 32 | | 0.730926 | | 1 2 | 3 1 | 33 | | 0.455119 | | 1 2 | 6 1 | 36 | | 0.199245 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | 0.092653 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.064334 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | 0.079305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.190827 Printed all double excitations greater than 0.059877 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= 0.299716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221629 6.030825 2 0.299727 8.155979 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 -106.964923293841281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2489 % Double Excitation Contribution : 9.7511 % ||T1||/||T2|| : 3.0422 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 | | 0.848154 | | 1 2 | 2 1 | 32 | | -0.337355 | | 1 2 | 4 1 | 34 | | -0.202351 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.071293 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.109514 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.071172 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.065547 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.097200 | | 1 1 2 1 | 22 13 1 2 | 52 41 | 2612 | 0.064066 | | 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | 0.067893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.189999 Printed all double excitations greater than 0.062453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9937 % Double Excitation Contribution : 9.0063 % ||T1||/||T2|| : 3.1786 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 | | 0.797358 | | 2 1 | 2 2 | 17 | | -0.468270 | | 2 1 | 3 2 | 18 | | -0.195213 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.090416 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.089024 | | 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.063133 | | 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | 0.070154 | | 1 1 2 1 | 22 21 1 1 | 52 21 | 1332 | -0.061033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.190781 Printed all double excitations greater than 0.060021 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221877 6.037571 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221876 6.037566 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 -107.042773518419182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5775 % Double Excitation Contribution : 9.4225 % ||T1||/||T2|| : 3.1005 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 | | 0.849642 | | 1 2 | 2 1 | 32 | | -0.338147 | | 1 2 | 4 1 | 34 | | -0.202830 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.069427 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.107358 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.071112 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.063295 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.094711 | | 1 1 2 1 | 22 13 1 2 | 52 41 | 2612 | 0.062212 | | 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | 0.066766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.190344 Printed all double excitations greater than 0.061392 ******************************************************************************* -------------------------- 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= 0.302165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2201927687 5.9917500282 2 0.2980900999 8.1114442387 3 0.3013634468 8.2005165372 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.044457232641037 @@ 2 2 -106.966559901356206 @@ 2 3 -106.963286554517794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4417 % Double Excitation Contribution (+/-): 1.0475 % / 2.5108 % ||T1||/||T2|| : 5.2061 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 | | 0.866123 | | 1 2 | 2 1 | 32 | | -0.362038 | | 1 2 | 4 1 | 34 | | -0.223526 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.055121 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.045229 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.049673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.196409 Printed all double excitations greater than 0.037727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7230 % Double Excitation Contribution (+/-): 0.9983 % / 2.2787 % ||T1||/||T2|| : 5.4328 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 | | 0.803693 | | 2 1 | 2 2 | 17 | | -0.486643 | | 2 1 | 3 2 | 18 | | -0.211424 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | 0.036977 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.044687 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.040879 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.044845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.196696 Printed all double excitations greater than 0.036205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7801 % Double Excitation Contribution (+/-): 0.9451 % / 2.2748 % ||T1||/||T2|| : 5.4824 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 | | 0.307447 | | 1 2 | 2 1 | 32 | | 0.721921 | | 1 2 | 3 1 | 33 | | 0.464189 | | 1 2 | 4 1 | 34 | | 0.206115 | | 1 2 | 6 1 | 36 | | 0.229985 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | -0.043136 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | -0.039328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.196754 Printed all double excitations greater than 0.035888 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= 0.301363 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220184 5.991498 2 0.298082 8.111215 3 0.301355 8.200284 Converged root to diff. 0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.963295099997211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4417 % Double Excitation Contribution (+/-): 1.0475 % / 2.5108 % ||T1||/||T2|| : 5.2061 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 | | 0.866125 | | 1 2 | 2 1 | 32 | | -0.362034 | | 1 2 | 4 1 | 34 | | -0.223525 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.055121 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.045229 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.049673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.196409 Printed all double excitations greater than 0.037727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7230 % Double Excitation Contribution (+/-): 0.9983 % / 2.2787 % ||T1||/||T2|| : 5.4328 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 | | 0.803692 | | 2 1 | 2 2 | 17 | | -0.486643 | | 2 1 | 3 2 | 18 | | -0.211424 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | 0.036977 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.044687 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.040879 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.044845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.196696 Printed all double excitations greater than 0.036205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7801 % Double Excitation Contribution (+/-): 0.9451 % / 2.2748 % ||T1||/||T2|| : 5.4824 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 | | 0.307440 | | 1 2 | 2 1 | 32 | | 0.721924 | | 1 2 | 3 1 | 33 | | 0.464188 | | 1 2 | 4 1 | 34 | | 0.206117 | | 1 2 | 6 1 | 36 | | 0.229986 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | -0.043136 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | -0.039328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.196754 Printed all double excitations greater than 0.035888 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= 0.298082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220214 5.992326 2 0.298102 8.111779 Converged root to diff. -0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.966547612869661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4495 % Double Excitation Contribution (+/-): 1.0450 % / 2.5056 % ||T1||/||T2|| : 5.2120 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 | | 0.866165 | | 1 2 | 2 1 | 32 | | -0.362047 | | 1 2 | 4 1 | 34 | | -0.223512 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.055057 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.045162 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.049606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.196417 Printed all double excitations greater than 0.037686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7293 % Double Excitation Contribution (+/-): 0.9961 % / 2.2746 % ||T1||/||T2|| : 5.4382 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 | | 0.803735 | | 2 1 | 2 2 | 17 | | -0.486650 | | 2 1 | 3 2 | 18 | | -0.211406 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | 0.036924 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.044631 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.040823 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.044788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.196702 Printed all double excitations greater than 0.036170 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.220214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220401 5.997421 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.220401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220403 5.997476 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.044246793880546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5907 % Double Excitation Contribution (+/-): 0.9953 % / 2.4140 % ||T1||/||T2|| : 5.3228 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 | | 0.866544 | | 1 2 | 2 1 | 32 | | -0.362719 | | 1 2 | 4 1 | 34 | | -0.224077 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.053883 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.043763 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.048298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.196561 Printed all double excitations greater than 0.036928 ******************************************************************************* -------------------------- 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= 0.306250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2216067887 6.0302274706 2 0.2997101310 8.1555275262 3 0.3048373624 8.2950465899 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.043043212605170 @@ 3 2 -106.964939870297940 @@ 3 3 -106.959812638895514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2193 % Double Excitation Contribution : 9.7807 % ||T1||/||T2|| : 3.0371 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 | | 0.848023 | | 1 3 | 2 1 | 38 | | -0.337275 | | 1 3 | 4 1 | 40 | | -0.202339 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.065742 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.097422 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.071462 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.109714 | | 1 1 3 1 | 20 21 1 2 | 56 49 | 3128 | 0.064234 | | 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | 0.067996 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.071171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.189968 Printed all double excitations greater than 0.062548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9691 % Double Excitation Contribution : 9.0309 % ||T1||/||T2|| : 3.1738 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 | | 0.797200 | | 3 1 | 2 2 | 17 | | -0.468276 | | 3 1 | 3 2 | 18 | | -0.195219 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.089207 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.090594 | | 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.063252 | | 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | 0.070230 | | 1 1 3 1 | 16 21 1 1 | 52 21 | 1332 | -0.061031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.190755 Printed all double excitations greater than 0.060103 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0317 % Double Excitation Contribution : 8.9683 % ||T1||/||T2|| : 3.1860 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 | | 0.280546 | | 1 3 | 2 1 | 38 | | 0.730901 | | 1 3 | 3 1 | 39 | | 0.455121 | | 1 3 | 6 1 | 42 | | 0.199248 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | 0.079335 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | 0.092688 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.064341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.190821 Printed all double excitations greater than 0.059894 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= 0.304837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221614 6.030426 2 0.299716 8.155698 3 0.304839 8.295079 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 -106.959811452099657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2257 % Double Excitation Contribution : 9.7743 % ||T1||/||T2|| : 3.0382 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 | | 0.848045 | | 1 3 | 2 1 | 38 | | -0.337308 | | 1 3 | 4 1 | 40 | | -0.202338 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.065708 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.097378 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.071423 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.109668 | | 1 1 3 1 | 20 21 1 2 | 56 49 | 3128 | 0.064200 | | 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | 0.067972 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.071169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.189974 Printed all double excitations greater than 0.062528 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9744 % Double Excitation Contribution : 9.0256 % ||T1||/||T2|| : 3.1748 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 | | 0.797240 | | 3 1 | 2 2 | 17 | | -0.468268 | | 3 1 | 3 2 | 18 | | -0.195209 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.089170 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.090557 | | 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.063228 | | 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | 0.070211 | | 1 1 3 1 | 16 21 1 1 | 52 21 | 1332 | -0.061027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.190761 Printed all double excitations greater than 0.060085 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0369 % Double Excitation Contribution : 8.9631 % ||T1||/||T2|| : 3.1870 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 | | 0.280573 | | 1 3 | 2 1 | 38 | | 0.730926 | | 1 3 | 3 1 | 39 | | 0.455119 | | 1 3 | 6 1 | 42 | | 0.199245 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | 0.079305 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | 0.092653 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.064334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.190827 Printed all double excitations greater than 0.059877 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= 0.299716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221629 6.030825 2 0.299727 8.155979 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 -106.964923293841281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2489 % Double Excitation Contribution : 9.7511 % ||T1||/||T2|| : 3.0422 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 | | 0.848154 | | 1 3 | 2 1 | 38 | | -0.337355 | | 1 3 | 4 1 | 40 | | -0.202351 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.065547 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.097200 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.071293 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.109514 | | 1 1 3 1 | 20 21 1 2 | 56 49 | 3128 | 0.064066 | | 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | 0.067893 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.071172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.189999 Printed all double excitations greater than 0.062453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9937 % Double Excitation Contribution : 9.0063 % ||T1||/||T2|| : 3.1786 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 | | 0.797358 | | 3 1 | 2 2 | 17 | | -0.468270 | | 3 1 | 3 2 | 18 | | -0.195213 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.089024 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.090416 | | 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.063133 | | 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | 0.070154 | | 1 1 3 1 | 16 21 1 1 | 52 21 | 1332 | -0.061033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.190781 Printed all double excitations greater than 0.060021 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221877 6.037571 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221876 6.037566 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 -107.042773518419153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5775 % Double Excitation Contribution : 9.4225 % ||T1||/||T2|| : 3.1005 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 | | 0.849642 | | 1 3 | 2 1 | 38 | | -0.338147 | | 1 3 | 4 1 | 40 | | -0.202830 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.063295 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.094711 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.069427 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.107358 | | 1 1 3 1 | 20 21 1 2 | 56 49 | 3128 | 0.062212 | | 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | 0.066766 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.071112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.190344 Printed all double excitations greater than 0.061392 ******************************************************************************* -------------------------- 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= 0.302165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2201927687 5.9917500282 2 0.2980900999 8.1114442387 3 0.3013634468 8.2005165372 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.044457232641008 @@ 3 2 -106.966559901356206 @@ 3 3 -106.963286554517779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4417 % Double Excitation Contribution (+/-): 1.0475 % / 2.5108 % ||T1||/||T2|| : 5.2061 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 | | 0.866123 | | 1 3 | 2 1 | 38 | | -0.362038 | | 1 3 | 4 1 | 40 | | -0.223526 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.049673 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.055121 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.045229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.196409 Printed all double excitations greater than 0.037727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7230 % Double Excitation Contribution (+/-): 0.9983 % / 2.2787 % ||T1||/||T2|| : 5.4328 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 | | 0.803693 | | 3 1 | 2 2 | 17 | | -0.486643 | | 3 1 | 3 2 | 18 | | -0.211424 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.044845 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.036977 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.044687 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | -0.040879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.196696 Printed all double excitations greater than 0.036205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7801 % Double Excitation Contribution (+/-): 0.9451 % / 2.2748 % ||T1||/||T2|| : 5.4824 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 | | 0.307447 | | 1 3 | 2 1 | 38 | | 0.721921 | | 1 3 | 3 1 | 39 | | 0.464189 | | 1 3 | 4 1 | 40 | | 0.206115 | | 1 3 | 6 1 | 42 | | 0.229985 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | -0.039328 | | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | -0.043136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.196754 Printed all double excitations greater than 0.035888 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= 0.301363 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220184 5.991498 2 0.298082 8.111215 3 0.301355 8.200284 Converged root to diff. 0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.963295099997183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4417 % Double Excitation Contribution (+/-): 1.0475 % / 2.5108 % ||T1||/||T2|| : 5.2061 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 | | 0.866125 | | 1 3 | 2 1 | 38 | | -0.362034 | | 1 3 | 4 1 | 40 | | -0.223525 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.049673 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.055121 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.045229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.196409 Printed all double excitations greater than 0.037727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7230 % Double Excitation Contribution (+/-): 0.9983 % / 2.2787 % ||T1||/||T2|| : 5.4328 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 | | 0.803692 | | 3 1 | 2 2 | 17 | | -0.486643 | | 3 1 | 3 2 | 18 | | -0.211424 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.044845 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.036977 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.044687 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | -0.040879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.196696 Printed all double excitations greater than 0.036205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7801 % Double Excitation Contribution (+/-): 0.9451 % / 2.2748 % ||T1||/||T2|| : 5.4824 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 | | 0.307440 | | 1 3 | 2 1 | 38 | | 0.721924 | | 1 3 | 3 1 | 39 | | 0.464188 | | 1 3 | 4 1 | 40 | | 0.206117 | | 1 3 | 6 1 | 42 | | 0.229986 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | -0.039328 | | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | -0.043136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.196754 Printed all double excitations greater than 0.035888 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= 0.298082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220214 5.992326 2 0.298102 8.111779 Converged root to diff. -0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.966547612869661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4495 % Double Excitation Contribution (+/-): 1.0450 % / 2.5056 % ||T1||/||T2|| : 5.2120 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 | | 0.866165 | | 1 3 | 2 1 | 38 | | -0.362047 | | 1 3 | 4 1 | 40 | | -0.223512 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.049606 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.055057 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.045162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.196417 Printed all double excitations greater than 0.037686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7293 % Double Excitation Contribution (+/-): 0.9961 % / 2.2746 % ||T1||/||T2|| : 5.4382 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 | | 0.803735 | | 3 1 | 2 2 | 17 | | -0.486650 | | 3 1 | 3 2 | 18 | | -0.211406 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.044788 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.036924 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.044631 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | -0.040823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.196702 Printed all double excitations greater than 0.036170 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.220214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220401 5.997421 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.220401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220403 5.997476 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.044246793880532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5907 % Double Excitation Contribution (+/-): 0.9953 % / 2.4140 % ||T1||/||T2|| : 5.3228 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 | | 0.866544 | | 1 3 | 2 1 | 38 | | -0.362719 | | 1 3 | 4 1 | 40 | | -0.224077 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.048298 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.053883 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.043763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.196561 Printed all double excitations greater than 0.036928 ******************************************************************************* -------------------------- 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= 0.366251 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2823142555 7.6821616736 2 0.2836748378 7.7191850028 3 0.3639388065 9.9032786912 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.982335745825793 @@ 4 2 -106.980975163468841 @@ 4 3 -106.900711194846650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6100 % Double Excitation Contribution : 9.3900 % ||T1||/||T2|| : 3.1064 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 | | 0.567602 | | 2 3 | 2 1 | 29 | | -0.322514 | | 3 2 | 1 1 | 13 | | 0.567602 | | 3 2 | 2 1 | 14 | | -0.322514 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.065026 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.072157 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.072157 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.065026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9334 Printed all single excitations greater than 0.190379 Printed all double excitations greater than 0.061286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7928 % Double Excitation Contribution : 9.2072 % ||T1||/||T2|| : 3.1402 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 | | -0.569807 | | 2 3 | 2 1 | 29 | | 0.321005 | | 3 2 | 1 1 | 13 | | 0.569810 | | 3 2 | 2 1 | 14 | | -0.321006 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.065260 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.071822 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.071821 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.065260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.190570 Printed all double excitations greater than 0.060687 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6579 % Double Excitation Contribution : 9.3421 % ||T1||/||T2|| : 3.1152 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 | | 0.347430 | | 2 3 | 2 1 | 29 | | 0.554123 | | 3 2 | 1 1 | 13 | | 0.347590 | | 3 2 | 2 1 | 14 | | 0.554382 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.068876 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.061566 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.068844 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.061537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.190429 Printed all double excitations greater than 0.061130 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= 0.363939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.282322 7.682385 2 0.283684 7.719433 3 0.363949 9.903549 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.900701244353087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6188 % Double Excitation Contribution : 9.3812 % ||T1||/||T2|| : 3.1080 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 | | 0.567633 | | 2 3 | 2 1 | 29 | | -0.322533 | | 3 2 | 1 1 | 13 | | 0.567633 | | 3 2 | 2 1 | 14 | | -0.322533 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.064984 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.072115 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.072115 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.064984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9334 Printed all single excitations greater than 0.190388 Printed all double excitations greater than 0.061258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8020 % Double Excitation Contribution : 9.1980 % ||T1||/||T2|| : 3.1420 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 | | -0.569857 | | 2 3 | 2 1 | 29 | | 0.320993 | | 3 2 | 1 1 | 13 | | 0.569857 | | 3 2 | 2 1 | 14 | | -0.320993 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.065217 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.071781 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.071781 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.065217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.190580 Printed all double excitations greater than 0.060657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6673 % Double Excitation Contribution : 9.3327 % ||T1||/||T2|| : 3.1169 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 | | 0.347455 | | 2 3 | 2 1 | 29 | | 0.554150 | | 3 2 | 1 1 | 13 | | 0.347615 | | 3 2 | 2 1 | 14 | | 0.554408 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.068839 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.061526 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.068807 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.061498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9344 Printed all single excitations greater than 0.190439 Printed all double excitations greater than 0.061099 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= 0.283684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.282472 7.686454 2 0.283820 7.723141 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= 0.283820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.282472 7.686452 2 0.283820 7.723139 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.980829861578641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9109 % Double Excitation Contribution : 9.0891 % ||T1||/||T2|| : 3.1626 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 | | 0.568616 | | 2 3 | 2 1 | 29 | | -0.322901 | | 3 2 | 1 1 | 13 | | 0.568616 | | 3 2 | 2 1 | 14 | | -0.322901 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.063434 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.070730 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.070730 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.063434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9345 Printed all single excitations greater than 0.190694 Printed all double excitations greater than 0.060296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1025 % Double Excitation Contribution : 8.8975 % ||T1||/||T2|| : 3.1999 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 | | -0.570874 | | 2 3 | 2 1 | 29 | | 0.321332 | | 3 2 | 1 1 | 13 | | 0.570874 | | 3 2 | 2 1 | 14 | | -0.321332 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.063644 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.070369 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.070369 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.063644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.190895 Printed all double excitations greater than 0.059657 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.282472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.282473 7.686475 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.982177250832166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9109 % Double Excitation Contribution : 9.0891 % ||T1||/||T2|| : 3.1626 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 | | 0.568616 | | 2 3 | 2 1 | 29 | | -0.322901 | | 3 2 | 1 1 | 13 | | 0.568616 | | 3 2 | 2 1 | 14 | | -0.322901 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.063434 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.070730 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.070730 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.063434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9345 Printed all single excitations greater than 0.190694 Printed all double excitations greater than 0.060296 ******************************************************************************* -------------------------- 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= 0.365420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2804643715 7.6318237708 2 0.2834997808 7.7144214601 3 0.3633832696 9.8881617648 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.984185629772398 @@ 4 2 -106.981150220449592 @@ 4 3 -106.901266731690015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8530 % Double Excitation Contribution (+/-): 0.7919 % / 2.3551 % ||T1||/||T2|| : 5.5477 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 | | 0.579627 | | 2 3 | 2 1 | 29 | | -0.337576 | | 3 2 | 1 1 | 13 | | 0.579627 | | 3 2 | 2 1 | 14 | | -0.337576 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.036415 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.036415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.196828 Printed all double excitations greater than 0.035479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7386 % Double Excitation Contribution (+/-): 0.8264 % / 2.4350 % ||T1||/||T2|| : 5.4462 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 | | -0.587890 | | 2 3 | 2 1 | 29 | | 0.331231 | | 3 2 | 1 1 | 13 | | 0.587889 | | 3 2 | 2 1 | 14 | | -0.331230 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.037380 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.037380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.196712 Printed all double excitations greater than 0.036119 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5169 % Double Excitation Contribution (+/-): 1.0353 % / 2.4478 % ||T1||/||T2|| : 5.2640 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 | | 0.367569 | | 2 3 | 2 1 | 29 | | 0.564523 | | 3 2 | 1 1 | 13 | | 0.367352 | | 3 2 | 2 1 | 14 | | 0.564175 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007777 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007852 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007857 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007781 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010632 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.016512 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.012392 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.034742 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.012316 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.017009 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.023522 | | 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.008123 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.012946 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.013353 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.011811 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.012923 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.008482 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.009581 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.009609 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.011497 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.030242 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.014748 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.021862 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.022104 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.009761 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.008435 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011127 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.013238 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.008912 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.009606 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.018168 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.020166 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.019016 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.021533 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.012286 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.014208 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.007536 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.013982 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.016974 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.018605 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019427 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.026513 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.030868 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.010981 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.011565 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.014017 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.015169 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.018389 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.013192 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.015401 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.024352 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.007808 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | 0.008229 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.010346 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.019336 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021519 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.012954 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.013360 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.011818 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.012930 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.008487 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.009586 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.009614 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.011504 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.015409 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.024366 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.007812 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010639 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.016522 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.008918 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.009612 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.018179 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.020179 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.019027 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.021546 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.012293 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.014217 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.007540 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.019347 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021533 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.034763 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.012324 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.017020 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.023537 | | 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.008128 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.012399 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | 0.008234 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.010352 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.013991 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.016984 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.014756 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.022118 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.008440 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.013246 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.013200 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.030260 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.018616 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019439 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.030887 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.010988 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.014026 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.018400 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.021875 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.026529 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.009767 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.011572 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011134 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.015179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.196486 Printed all double excitations greater than 0.007465 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= 0.363383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280443 7.631253 2 0.283478 7.713834 3 0.363394 9.888451 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.901256100217225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8532 % Double Excitation Contribution (+/-): 0.7918 % / 2.3550 % ||T1||/||T2|| : 5.5478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.579614 | | 2 3 | 2 1 | 29 | | -0.337595 | | 3 2 | 1 1 | 13 | | 0.579614 | | 3 2 | 2 1 | 14 | | -0.337595 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.036412 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.036412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.196828 Printed all double excitations greater than 0.035479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7386 % Double Excitation Contribution (+/-): 0.8264 % / 2.4350 % ||T1||/||T2|| : 5.4462 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 | | -0.587889 | | 2 3 | 2 1 | 29 | | 0.331230 | | 3 2 | 1 1 | 13 | | 0.587889 | | 3 2 | 2 1 | 14 | | -0.331230 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.037380 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.037380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.196712 Printed all double excitations greater than 0.036119 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5206 % Double Excitation Contribution (+/-): 1.0340 % / 2.4454 % ||T1||/||T2|| : 5.2669 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 | | 0.367584 | | 2 3 | 2 1 | 29 | | 0.564531 | | 3 2 | 1 1 | 13 | | 0.367368 | | 3 2 | 2 1 | 14 | | 0.564184 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007776 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007851 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007856 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007781 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010629 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.016510 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.012377 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.034726 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.012311 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.017006 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.023521 | | 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.008118 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.012933 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.013340 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.011804 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.012915 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.008478 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.009577 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.009607 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.011495 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.030212 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.014734 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.021845 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.022090 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.009757 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.008433 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011126 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.013238 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.008903 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.009597 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.018152 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.020151 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.019004 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.021523 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.012281 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.014203 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.007533 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.013980 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.016971 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.018588 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019411 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.026493 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.030848 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.010975 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.011562 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.014014 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.015168 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.018387 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.013177 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.015386 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.024337 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.007805 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | 0.008228 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.010346 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.019318 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021502 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.012941 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.013348 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.011811 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.012923 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.008483 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.009583 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.009612 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.011502 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.015394 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.024351 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.007810 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010635 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.016520 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.008909 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.009603 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.018163 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.020164 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.019016 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.021536 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.012289 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.014212 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.007538 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.019330 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021516 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.034748 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.012318 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.017016 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.023536 | | 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.008123 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.012384 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | 0.008233 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.010352 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.013988 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.016982 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.014743 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.022103 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.008438 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.013246 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.013185 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.030230 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.018599 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019423 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.030867 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.010982 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.014022 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.018399 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.021858 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.026509 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.009763 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.011569 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011132 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.015177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.196490 Printed all double excitations greater than 0.007461 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= 0.283478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280569 7.634680 2 0.283642 7.718300 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= 0.283642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280571 7.634724 2 0.283644 7.718344 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.981006071516745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9713 % Double Excitation Contribution (+/-): 0.7596 % / 2.2691 % ||T1||/||T2|| : 5.6584 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 | | 0.579969 | | 2 3 | 2 1 | 29 | | -0.337723 | | 3 2 | 1 1 | 13 | | 0.579969 | | 3 2 | 2 1 | 14 | | -0.337723 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.035642 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.035642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.196948 Printed all double excitations greater than 0.034806 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8589 % Double Excitation Contribution (+/-): 0.7923 % / 2.3488 % ||T1||/||T2|| : 5.5530 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 | | -0.588319 | | 2 3 | 2 1 | 29 | | 0.331302 | | 3 2 | 1 1 | 13 | | 0.588319 | | 3 2 | 2 1 | 14 | | -0.331302 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.036601 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.036601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.196834 Printed all double excitations greater than 0.035446 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280568 7.634644 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.984082002598925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9747 % Double Excitation Contribution (+/-): 0.7586 % / 2.2666 % ||T1||/||T2|| : 5.6617 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 | | 0.579988 | | 2 3 | 2 1 | 29 | | -0.337716 | | 3 2 | 1 1 | 13 | | 0.579988 | | 3 2 | 2 1 | 14 | | -0.337717 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.035610 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.035610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.196952 Printed all double excitations greater than 0.034787 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9767383887 Total MP2 energy: -107.2590299353 Total CC2 energy: -107.2637950479 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2020575 | 5.49826 | 44346.498 | 91.54 | | ^1A1 | 2 | 0.2500597 | 6.80447 | 54881.767 | 91.91 | | ^1A1 | 3 | 0.2545192 | 6.92582 | 55860.506 | 90.64 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2008386 | 5.46510 | 44078.975 | 96.70 | | ^3A1 | 2 | 0.2461067 | 6.69690 | 54014.167 | 97.18 | | ^3A1 | 3 | 0.2491781 | 6.78048 | 54688.267 | 97.04 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1869373 | 5.08682 | 41027.996 | 91.32 | | ^1B1 | 2 | 0.2658594 | 7.23440 | 58349.395 | 91.73 | | ^1B1 | 3 | 0.2704321 | 7.35883 | 59352.989 | 91.80 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1865184 | 5.07542 | 40936.065 | 96.80 | | ^3B1 | 2 | 0.2649851 | 7.21061 | 58157.500 | 96.88 | | ^3B1 | 3 | 0.2678499 | 7.28857 | 58786.255 | 96.96 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1869373 | 5.08682 | 41027.996 | 91.32 | | ^1B2 | 2 | 0.2658594 | 7.23440 | 58349.395 | 91.73 | | ^1B2 | 3 | 0.2704321 | 7.35883 | 59352.989 | 91.80 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1865184 | 5.07542 | 40936.065 | 96.80 | | ^3B2 | 2 | 0.2649851 | 7.21061 | 58157.500 | 96.88 | | ^3B2 | 3 | 0.2678499 | 7.28857 | 58786.255 | 96.96 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2500594 | 6.80446 | 54881.685 | 91.45 | | ^1A2 | 2 | 0.2513592 | 6.83983 | 55166.976 | 91.74 | | ^1A2 | 3 | 0.3257466 | 8.86401 | 71493.105 | 91.26 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2491801 | 6.78054 | 54688.715 | 97.04 | | ^3A2 | 2 | 0.2510999 | 6.83277 | 55110.048 | 96.90 | | ^3A2 | 3 | 0.3254210 | 8.85516 | 71421.659 | 96.69 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0617375360 2 ^1A1 -107.0137353179 3 ^1A1 -107.0092758542 1 ^3A1 -107.0629564593 2 ^3A1 -107.0176883915 3 ^3A1 -107.0146169646 1 ^1B1 -107.0768577429 2 ^1B1 -106.9979356390 3 ^1B1 -106.9933629287 1 ^3B1 -107.0772766096 2 ^3B1 -106.9988099791 3 ^3B1 -106.9959451604 1 ^1B2 -107.0768577429 2 ^1B2 -106.9979356390 3 ^1B2 -106.9933629287 1 ^3B2 -107.0772766096 2 ^3B2 -106.9988099791 3 ^3B2 -106.9959451604 1 ^1A2 -107.0137356894 2 ^1A2 -107.0124358093 3 ^1A2 -106.9380484883 1 ^3A2 -107.0146149273 2 ^3A2 -107.0126951901 3 ^3A2 -106.9383740233 Total SCF energy: -106.9767383887 Total RSTAR energy: -107.2637950479 Total CCSD energy: -107.2555198052 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2430975 | 6.61502 | 53353.736 | 95.22 | | ^1A1 | 2 | 0.2841723 | 7.73272 | 62368.604 | 95.14 | | ^1A1 | 3 | 0.2996730 | 8.15452 | 65770.618 | 94.98 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2394913 | 6.51689 | 52562.256 | 98.36 | | ^3A1 | 2 | 0.2763129 | 7.51886 | 60643.674 | 98.53 | | ^3A1 | 3 | 0.2813506 | 7.65594 | 61749.310 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2252625 | 6.12971 | 49439.414 | 95.02 | | ^1B1 | 2 | 0.3025571 | 8.23300 | 66403.606 | 95.22 | | ^1B1 | 3 | 0.3062504 | 8.33350 | 67214.185 | 95.18 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2228997 | 6.06541 | 48920.833 | 98.35 | | ^3B1 | 2 | 0.3000849 | 8.16572 | 65861.011 | 98.42 | | ^3B1 | 3 | 0.3021650 | 8.22233 | 66317.544 | 98.41 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2252625 | 6.12971 | 49439.414 | 95.02 | | ^1B2 | 2 | 0.3025571 | 8.23300 | 66403.606 | 95.22 | | ^1B2 | 3 | 0.3062504 | 8.33350 | 67214.185 | 95.18 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2228997 | 6.06541 | 48920.833 | 98.35 | | ^3B2 | 2 | 0.3000849 | 8.16572 | 65861.011 | 98.42 | | ^3B2 | 3 | 0.3021650 | 8.22233 | 66317.544 | 98.41 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2841719 | 7.73271 | 62368.514 | 94.96 | | ^1A2 | 2 | 0.2854199 | 7.76667 | 62642.432 | 95.19 | | ^1A2 | 3 | 0.3662506 | 9.96619 | 80382.716 | 95.13 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2813509 | 7.65595 | 61749.394 | 98.45 | | ^3A2 | 2 | 0.2850273 | 7.75599 | 62556.252 | 98.38 | | ^3A2 | 3 | 0.3654200 | 9.94358 | 80200.411 | 98.36 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0124222925 2 ^1A1 -106.9713475336 3 ^1A1 -106.9558468160 1 ^3A1 -107.0160285428 2 ^3A1 -106.9792068941 3 ^3A1 -106.9741692458 1 ^1B1 -107.0302572587 2 ^1B1 -106.9529627116 3 ^1B1 -106.9492694415 1 ^3B1 -107.0326200849 2 ^3B1 -106.9554349542 3 ^3B1 -106.9533548378 1 ^1B2 -107.0302572587 2 ^1B2 -106.9529627116 3 ^1B2 -106.9492694415 1 ^3B2 -107.0326200849 2 ^3B2 -106.9554349542 3 ^3B2 -106.9533548378 1 ^1A2 -106.9713479438 2 ^1A2 -106.9700998828 3 ^1A2 -106.8892692007 1 ^3A2 -106.9741688634 2 ^3A2 -106.9704925482 3 ^3A2 -106.8900998400 Total SCF energy: -106.9767383887 Total RSTAR energy: -107.2555198052 Total CC3 energy: -107.2646500013 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2384208 | 6.48776 | 52327.319 | 90.57 | | ^1A1 | 2 | 0.2824727 | 7.68647 | 61995.583 | 91.35 | | ^1A1 | 3 | 0.2938201 | 7.99525 | 64486.056 | 89.52 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2359989 | 6.42186 | 51795.763 | 96.39 | | ^3A1 | 2 | 0.2763976 | 7.52116 | 60662.259 | 97.13 | | ^3A1 | 3 | 0.2805564 | 7.63433 | 61575.016 | 96.97 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2218765 | 6.03757 | 48696.259 | 90.58 | | ^1B1 | 2 | 0.2997267 | 8.15598 | 65782.408 | 90.99 | | ^1B1 | 3 | 0.3048385 | 8.29508 | 66904.328 | 91.04 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2204032 | 5.99748 | 48372.912 | 96.59 | | ^3B1 | 2 | 0.2981024 | 8.11178 | 65425.911 | 96.73 | | ^3B1 | 3 | 0.3013549 | 8.20028 | 66139.755 | 96.78 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2218765 | 6.03757 | 48696.259 | 90.58 | | ^1B2 | 2 | 0.2997267 | 8.15598 | 65782.408 | 90.99 | | ^1B2 | 3 | 0.3048385 | 8.29508 | 66904.328 | 91.04 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2204032 | 5.99748 | 48372.912 | 96.59 | | ^3B2 | 2 | 0.2981024 | 8.11178 | 65425.911 | 96.73 | | ^3B2 | 3 | 0.3013549 | 8.20028 | 66139.755 | 96.78 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2824728 | 7.68647 | 61995.602 | 90.91 | | ^1A2 | 2 | 0.2838201 | 7.72314 | 62291.320 | 91.10 | | ^1A2 | 3 | 0.3639488 | 9.90355 | 79877.519 | 90.67 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2805680 | 7.63464 | 61577.558 | 96.97 | | ^3A2 | 2 | 0.2836439 | 7.71834 | 62252.646 | 96.86 | | ^3A2 | 3 | 0.3633939 | 9.88845 | 79755.742 | 96.52 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0262291930 2 ^1A1 -106.9821773377 3 ^1A1 -106.9708299094 1 ^3A1 -107.0286511360 2 ^3A1 -106.9882524113 3 ^3A1 -106.9840935816 1 ^1B1 -107.0427735184 2 ^1B1 -106.9649232938 3 ^1B1 -106.9598114521 1 ^3B1 -107.0442467939 2 ^3B1 -106.9665476129 3 ^3B1 -106.9632951000 1 ^1B2 -107.0427735184 2 ^1B2 -106.9649232938 3 ^1B2 -106.9598114521 1 ^3B2 -107.0442467939 2 ^3B2 -106.9665476129 3 ^3B2 -106.9632951000 1 ^1A2 -106.9821772508 2 ^1A2 -106.9808298616 3 ^1A2 -106.9007012444 1 ^3A2 -106.9840820026 2 ^3A2 -106.9810060715 3 ^3A2 -106.9012561002 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 6296.297 764.106 Date and time (Linux) : Wed Oct 9 17:27:34 2019 Host name : nazare070.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 44 minutes 58 seconds Total wall time used in DALTON: 12 minutes 44 seconds Date and time (Linux) : Wed Oct 9 17:27:34 2019 Host name : nazare070.cluster