************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 16:45:47 2019 Host name : nazare079.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ-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-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.600 ******************************************************************* *********** 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-pVDZ" 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-pVDZ" 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 0.70121192 Isotope 1 3 : 0.00000000 0.00000000 -1.89878808 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-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 27 15 [9s4p1d|3s2p1d] F 1 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 12.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.8987880793 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7012119207 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 : 1.375861 0.000000 Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.375861 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 9.699336 0.000000 1.000000 0.000000 IC 9.699336 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 52104.50 MHz ( 1.738019 cm-1) @ Nuclear repulsion energy : 10.384615384615 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li pz 6 5 Li pz 9 6 Li dxx 10 7 Li dyy 13 8 Li dzz 15 9 F s 16 10 F s 17 11 F s 18 12 F pz 21 13 F pz 24 14 F dxx 25 15 F dyy 28 16 F dzz 30 Symmetry B1 ( 2) 17 Li px 4 18 Li px 7 19 Li dxz 12 20 F px 19 21 F px 22 22 F dxz 27 Symmetry B2 ( 3) 23 Li py 5 24 Li py 8 25 Li dyz 14 26 F py 20 27 F py 23 28 F dyz 29 Symmetry A2 ( 4) 29 Li dxy 11 30 F dxy 26 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 0.61454305 1.56201252 5.21031294 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.08 seconds Total wall time used in HERMIT: 0.04 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 -26.383190 -2.527513 -1.585486 -0.706308 -0.180876 -0.105827 Huckel EWMO eigenvalues for symmetry : 2 -0.737886 -0.122114 Huckel EWMO eigenvalues for symmetry : 3 -0.737886 -0.122114 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:45:47 2019 Host name : nazare079.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 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** 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 ) @ 1 -106.836305583 1.49D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.974686 @ MULPOP Li 0.70; F -0.70; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.905267201 7.24D-01 -6.90D-02 4 1 1 0 Virial theorem: -V/T = 2.009093 @ MULPOP Li 0.54; F -0.54; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.924201199 6.32D-02 -1.89D-02 4 1 1 0 Virial theorem: -V/T = 1.997577 @ MULPOP Li 0.61; F -0.61; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.924932299 1.69D-02 -7.31D-04 4 1 1 0 Virial theorem: -V/T = 1.997490 @ MULPOP Li 0.62; F -0.62; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.925001340 3.26D-03 -6.90D-05 4 1 1 0 Virial theorem: -V/T = 1.997479 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 6 -106.925004083 5.87D-04 -2.74D-06 4 1 1 0 Virial theorem: -V/T = 1.997487 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 7 -106.925004150 1.38D-04 -6.69D-08 4 1 1 0 Virial theorem: -V/T = 1.997492 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 8 -106.925004152 1.74D-05 -2.06D-09 4 1 1 0 Virial theorem: -V/T = 1.997490 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 9 -106.925004152 1.84D-06 -3.77D-11 4 1 1 0 Virial theorem: -V/T = 1.997491 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 10 -106.925004152 2.40D-07 -2.42D-13 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.925004151978 2.40D-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 -26.12510037 -2.42848000 -1.39905480 -0.51336839 0.00251926 0.08527049 0.15624306 0.30690603 0.37118786 0.52703921 0.77795675 1.73174637 2.44139947 4.12061542 4.13821333 8.39117438 2 B1 -0.49054571 0.05182794 0.20568430 0.44742688 1.82182445 4.12475990 3 B2 -0.49054571 0.05182794 0.20568430 0.44742688 1.82182445 4.12475990 4 A2 0.37118786 4.13821333 E(LUMO) : 0.00251926 au (symmetry 1) - E(HOMO) : -0.49054571 au (symmetry 2) ------------------------------------------ gap : 0.49306497 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.029 0.007 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.925004151978 @ Nuclear repulsion: 10.384615384615 @ Electronic energy: -117.309619536594 @ Final gradient norm: 0.000000240052 Date and time (Linux) : Wed Oct 9 16:45:47 2019 Host name : nazare079.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 0.0005 0.9982 -0.1284 -0.1737 0.1499 -0.1474 -0.3910 2 Li :s 0.0013 0.0160 0.0072 -0.0122 0.0798 -0.1628 -1.2158 3 Li :s -0.0002 -0.0033 -0.0001 -0.0559 -0.8994 0.4904 1.5498 4 Li :pz 0.0008 -0.0053 0.0400 0.0518 0.1625 -0.4566 0.7008 5 Li :pz -0.0002 0.0024 -0.0061 -0.0514 0.4441 1.0815 -0.3170 6 Li :dxx -0.0002 -0.0036 0.0024 0.0262 0.0064 0.0790 -0.0671 7 Li :dyy -0.0002 -0.0036 0.0024 0.0262 0.0064 0.0790 -0.0671 8 Li :dzz 0.0001 -0.0040 0.0109 -0.0016 -0.0221 -0.0474 -0.1861 9 F :s 1.0006 -0.0011 -0.0106 -0.0074 -0.0026 -0.0124 0.0059 10 F :s 0.0039 0.0472 0.9394 -0.0911 0.0216 -0.1175 -0.0166 11 F :s -0.0023 -0.0058 0.0365 0.0395 0.0356 0.1083 -0.0507 12 F :pz -0.0005 -0.0292 -0.0475 -0.9368 -0.0114 -0.0370 -0.0469 13 F :pz 0.0005 0.0090 -0.0165 -0.0779 -0.0143 -0.0798 0.0628 Orbital 8 9 10 11 12 13 14 1 Li :s 0.3057 -0.0000 0.4043 -1.2489 0.5440 0.7126 0.1307 2 Li :s 0.7898 -0.0000 0.9809 -4.6963 0.9986 1.6522 0.3158 3 Li :s -0.7608 -0.0000 -0.4863 -0.1842 -0.1921 -0.2783 0.0423 4 Li :pz 0.7817 -0.0000 1.3746 -0.3816 0.0310 1.1122 0.0328 5 Li :pz -0.4714 0.0000 -0.4313 0.1831 -0.1217 -0.3078 -0.0257 6 Li :dxx 0.2638 -0.4998 -0.2748 1.2243 -0.1198 -0.3244 -0.0866 7 Li :dyy 0.2638 0.4998 -0.2748 1.2243 -0.1198 -0.3244 -0.0866 8 Li :dzz -0.2947 0.0000 0.7169 1.1535 -0.3430 0.1396 -0.1046 9 F :s -0.0022 -0.0000 0.0751 -0.0217 -0.0024 0.7571 0.0136 10 F :s -0.1419 -0.0000 -0.1171 0.0287 -0.0116 3.0671 0.0712 11 F :s -0.0547 0.0000 -1.3974 0.4008 0.0656 -4.9057 -0.0679 12 F :pz 0.1825 -0.0000 -0.0643 -0.0704 -1.3906 -0.0509 -0.0544 13 F :pz 0.1216 0.0000 0.1280 -0.4305 1.8921 0.2761 0.1017 14 F :dxx 0.0025 -0.0038 0.0287 -0.0067 -0.0069 0.1519 0.2855 15 F :dyy 0.0025 0.0038 0.0287 -0.0067 -0.0069 0.1519 0.2855 16 F :dzz -0.0026 0.0000 0.0231 -0.0041 0.0065 0.1535 -0.5835 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :px -0.1476 0.0667 1.2295 0.5528 -0.4465 0.0962 2 Li :px 0.0201 -1.0341 -0.7510 -0.1834 0.1146 -0.0458 3 Li :dxz -0.0604 0.1004 -0.2985 1.1139 -0.4465 0.0633 4 F :px -0.9025 0.1005 -0.1690 -0.2968 -1.4004 0.0593 5 F :px -0.0429 -0.0031 -0.0322 -0.3656 2.0078 -0.1096 6 F :dxz 0.0106 -0.0004 -0.0042 -0.0014 0.0194 1.0017 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :py -0.1476 0.0667 1.2295 0.5528 -0.4465 0.0962 2 Li :py 0.0201 -1.0341 -0.7510 -0.1834 0.1146 -0.0458 3 Li :dyz -0.0604 0.1004 -0.2985 1.1139 -0.4465 0.0633 4 F :py -0.9025 0.1005 -0.1690 -0.2968 -1.4004 0.0593 5 F :py -0.0429 -0.0031 -0.0322 -0.3656 2.0078 -0.1096 6 F :dyz 0.0106 -0.0004 -0.0042 -0.0014 0.0194 1.0017 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 Li :dxy -0.9996 -0.0515 2 F :dxy -0.0077 1.0009 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 16:45:47 2019 Host name : nazare079.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 -26.1251 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4285 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 : 34 Number of t2 amplitudes : 1300 Total number of amplitudes in ccsd : 1334 Iter. 1: Coupled cluster MP2 energy : -107.1325200534690794 Iter. 1: Coupled cluster CC2 energy : -107.1322959175851111 Iter. 2: Coupled cluster CC2 energy : -107.1351687482392663 Iter. 3: Coupled cluster CC2 energy : -107.1362486066425248 Iter. 4: Coupled cluster CC2 energy : -107.1362766758145852 Iter. 5: Coupled cluster CC2 energy : -107.1362683996103300 Iter. 6: Coupled cluster CC2 energy : -107.1362773880595398 Iter. 7: Coupled cluster CC2 energy : -107.1362801178719621 Iter. 8: Coupled cluster CC2 energy : -107.1362789947065579 Iter. 9: Coupled cluster CC2 energy : -107.1362788992965847 Iter. 10: Coupled cluster CC2 energy : -107.1362789424748598 Iter. 11: Coupled cluster CC2 energy : -107.1362788632189336 Iter. 12: Coupled cluster CC2 energy : -107.1362788333413079 Iter. 13: Coupled cluster CC2 energy : -107.1362788498527863 Iter. 14: Coupled cluster CC2 energy : -107.1362788499492353 CC2 energy converged to within 0.10D-07 is -107.136278849949 Final 2-norm of the CC vector function: 2.53545927D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9250041520 Total MP2 energy: -107.1325200535 Total CC2 energy: -107.1362788499 +--------------------------------------------+ ! 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: 1334 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 30 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2132311266 5.8023141110 2 0.2874500668 7.8219142100 3 0.2955336094 8.0418785917 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.923047723366025 @@ 1 2 -106.848828783109312 @@ 1 3 -106.840745240573426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3205 % Double Excitation Contribution : 7.6795 % ||T1||/||T2|| : 3.4672 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 | 13 | | 0.889190 | | 1 1 | 2 2 | 14 | | -0.297643 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.083052 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.075454 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.065214 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.083171 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.091923 | | 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.058293 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.065214 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.083171 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.091923 | | 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.058293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.192167 Printed all double excitations greater than 0.055424 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2718 % Double Excitation Contribution : 6.7282 % ||T1||/||T2|| : 3.7233 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 | 25 | | -0.646238 | | 2 2 | 2 1 | 26 | | 0.209143 | | 3 3 | 1 1 | 30 | | 0.646238 | | 3 3 | 2 1 | 31 | | -0.209143 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | 0.053480 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.076594 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.073295 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.062200 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.062200 | | 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.053480 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.076594 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.073295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.193155 Printed all double excitations greater than 0.051877 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0099 % Double Excitation Contribution : 7.9901 % ||T1||/||T2|| : 3.3934 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 | 25 | | 0.658220 | | 3 3 | 1 1 | 30 | | 0.658220 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.074456 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.073590 | | 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.094937 | | 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | 0.063300 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.063001 | | 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | 0.063300 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.063001 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.074456 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.073590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.191844 Printed all double excitations greater than 0.056534 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2634 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 30 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2123408525 5.7780885219 2 0.2807433593 7.6394154133 3 0.2855170348 7.7693137335 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.923937997409041 @@ 1 2 -106.855535490687103 @@ 1 3 -106.850761815109834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8675 % Double Excitation Contribution (+/-): 1.1688 % / 1.9637 % ||T1||/||T2|| : 5.5609 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 | 13 | | 0.905990 | | 1 1 | 2 2 | 14 | | -0.312345 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.040140 | | 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | 0.038548 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.037253 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.042221 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.042752 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.046761 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.037253 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.042221 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.042752 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.046761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.196843 Printed all double excitations greater than 0.035398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7463 % Double Excitation Contribution (+/-): 0.9679 % / 1.2859 % ||T1||/||T2|| : 6.5856 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 | 25 | | 0.642987 | | 2 2 | 2 1 | 26 | | -0.247517 | | 3 3 | 1 1 | 30 | | 0.642987 | | 3 3 | 2 1 | 31 | | -0.247517 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.034677 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.040960 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.034677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197733 Printed all double excitations greater than 0.030025 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5805 % Double Excitation Contribution (+/-): 0.6831 % / 1.7364 % ||T1||/||T2|| : 6.3507 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 | 25 | | 0.654352 | | 2 2 | 2 1 | 26 | | -0.227532 | | 3 3 | 1 1 | 30 | | -0.654352 | | 3 3 | 2 1 | 31 | | 0.227532 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.035967 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | -0.046036 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | 0.033166 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.031814 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | 0.033166 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.031814 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.035967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197566 Printed all double excitations greater than 0.031109 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2176509576 5.9225838301 2 0.2844201520 7.7394660336 3 0.3084055542 8.3921420289 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.918627892380670 @@ 2 2 -106.851858697931121 @@ 2 3 -106.827873295709722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3994 % Double Excitation Contribution : 7.6006 % ||T1||/||T2|| : 3.4867 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 | 11 | | 0.888722 | | 1 2 | 2 1 | 12 | | -0.301225 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.076593 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.097073 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.099787 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.060553 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.063688 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.067746 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.081204 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.086983 | | 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | 0.063308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.192249 Printed all double excitations greater than 0.055138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5168 % Double Excitation Contribution : 7.4832 % ||T1||/||T2|| : 3.5162 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 | 6 | | 0.911347 | | 2 1 | 2 2 | 7 | | -0.292225 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.072848 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.081651 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.095054 | | 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.059441 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.066146 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.078903 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.093330 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.080822 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.076485 | | 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.059425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.192371 Printed all double excitations greater than 0.054711 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0255 % Double Excitation Contribution : 6.9745 % ||T1||/||T2|| : 3.6521 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 | 11 | | 0.263902 | | 1 2 | 2 1 | 12 | | 0.883393 | | 1 2 | 3 1 | 13 | | 0.236396 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.060862 | | 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | 0.063184 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.071109 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | 0.079177 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.099266 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.061025 | | 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.059594 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | 0.067772 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.083552 | | 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.055309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.192899 Printed all double excitations greater than 0.052819 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2170661891 5.9066714717 2 0.2831837715 7.7058224094 3 0.3049596232 8.2983734756 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.919212660810047 @@ 2 2 -106.853095078408529 @@ 2 3 -106.831319226742778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3074 % Double Excitation Contribution (+/-): 0.8412 % / 1.8514 % ||T1||/||T2|| : 6.0115 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 | 11 | | 0.904947 | | 1 2 | 2 1 | 12 | | -0.325190 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.034741 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.044554 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.050364 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.034358 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.036047 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.041258 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.040857 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.044245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.197289 Printed all double excitations greater than 0.032818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1104 % Double Excitation Contribution (+/-): 1.0181 % / 1.8715 % ||T1||/||T2|| : 5.7972 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 | 6 | | 0.927100 | | 2 1 | 2 2 | 7 | | -0.314192 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.040027 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.043866 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.047864 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.036967 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.040041 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043317 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.047363 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.040774 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.039054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197089 Printed all double excitations greater than 0.033997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4907 % Double Excitation Contribution (+/-): 0.7763 % / 1.7330 % ||T1||/||T2|| : 6.2331 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 | 11 | | 0.288222 | | 1 2 | 2 1 | 12 | | 0.889014 | | 1 2 | 3 1 | 13 | | 0.252188 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 10 17 | (-) 394 | -0.031684 | | 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.032879 | | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | -0.039374 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.046356 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | -0.033808 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.037003 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.041811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.197475 Printed all double excitations greater than 0.031682 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2176509576 5.9225838301 2 0.2844201520 7.7394660336 3 0.3084055542 8.3921420289 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.918627892380670 @@ 3 2 -106.851858697931121 @@ 3 3 -106.827873295709722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3994 % Double Excitation Contribution : 7.6006 % ||T1||/||T2|| : 3.4867 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 | 13 | | 0.888722 | | 1 3 | 2 1 | 14 | | -0.301225 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.063688 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.081204 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.086983 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.076593 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.097073 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.099787 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.060553 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.067746 | | 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | 0.063308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.192249 Printed all double excitations greater than 0.055138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5168 % Double Excitation Contribution : 7.4832 % ||T1||/||T2|| : 3.5162 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 | 6 | | 0.911347 | | 3 1 | 2 2 | 7 | | -0.292225 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.066146 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.078903 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.093330 | | 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.059425 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.072848 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.081651 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.095054 | | 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.059441 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.080822 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.076485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.192371 Printed all double excitations greater than 0.054711 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0255 % Double Excitation Contribution : 6.9745 % ||T1||/||T2|| : 3.6521 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 | 13 | | 0.263902 | | 1 3 | 2 1 | 14 | | 0.883393 | | 1 3 | 3 1 | 15 | | 0.236396 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.060862 | | 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | 0.063184 | | 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.059594 | | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | 0.067772 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.083552 | | 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.055309 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.071109 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | 0.079177 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.099266 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.061025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.192899 Printed all double excitations greater than 0.052819 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2170661891 5.9066714717 2 0.2831837715 7.7058224094 3 0.3049596232 8.2983734756 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.919212660810047 @@ 3 2 -106.853095078408529 @@ 3 3 -106.831319226742778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3074 % Double Excitation Contribution (+/-): 0.8412 % / 1.8514 % ||T1||/||T2|| : 6.0115 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 | 13 | | 0.904947 | | 1 3 | 2 1 | 14 | | -0.325190 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.041258 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.044245 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.034741 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.044554 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.050364 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.034358 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.040857 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.036047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.197289 Printed all double excitations greater than 0.032818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1104 % Double Excitation Contribution (+/-): 1.0181 % / 1.8715 % ||T1||/||T2|| : 5.7972 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 | 6 | | 0.927100 | | 3 1 | 2 2 | 7 | | -0.314192 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.040041 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.047363 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.040027 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043866 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.047864 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.040774 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.039054 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.036967 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.043317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197089 Printed all double excitations greater than 0.033997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4907 % Double Excitation Contribution (+/-): 0.7763 % / 1.7330 % ||T1||/||T2|| : 6.2331 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 | 13 | | 0.288222 | | 1 3 | 2 1 | 14 | | 0.889014 | | 1 3 | 3 1 | 15 | | 0.252188 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 8 2 2 | 6 20 | (-) 462 | -0.031684 | | 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | -0.033808 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.041811 | | 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.032879 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | -0.039374 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.046356 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.037003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.197475 Printed all double excitations greater than 0.031682 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1066 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2874509210 7.8219374524 2 0.2889441427 7.8625700833 3 0.3896840446 10.6038422568 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.848827928966926 @@ 4 2 -106.847334707211289 @@ 4 3 -106.746594805396938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6366 % Double Excitation Contribution : 7.3634 % ||T1||/||T2|| : 3.5469 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 | 10 | | 0.644041 | | 2 3 | 2 1 | 11 | | -0.208431 | | 3 2 | 1 1 | 5 | | 0.644028 | | 3 2 | 2 1 | 6 | | -0.208426 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.055962 | | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.063501 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.071612 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.056242 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.063429 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.056243 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.063430 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.055964 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.063502 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.071613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.192496 Printed all double excitations greater than 0.054271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9608 % Double Excitation Contribution : 7.0392 % ||T1||/||T2|| : 3.6340 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 | 10 | | -0.645662 | | 2 3 | 2 1 | 11 | | 0.207015 | | 3 2 | 1 1 | 5 | | 0.645724 | | 3 2 | 2 1 | 6 | | -0.207035 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.061968 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.071393 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.055963 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.063630 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.055958 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.063624 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.061962 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.071387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.192832 Printed all double excitations greater than 0.053063 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8523 % Double Excitation Contribution : 7.1477 % ||T1||/||T2|| : 3.6042 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 | 10 | | 0.206172 | | 2 3 | 2 1 | 11 | | 0.645338 | | 3 2 | 1 1 | 5 | | 0.206156 | | 3 2 | 2 1 | 6 | | 0.645288 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.068010 | | 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | 0.061998 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.060482 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | 0.067397 | | 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | 0.062002 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.060487 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | 0.067401 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.068015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.192720 Printed all double excitations greater than 0.053470 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2118 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2855172645 7.7693199817 2 0.2883952181 7.8476330853 3 0.3874810729 10.5438963490 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.850761585491185 @@ 4 2 -106.847883631804336 @@ 4 3 -106.748797777042540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5806 % Double Excitation Contribution (+/-): 0.6831 % / 1.7364 % ||T1||/||T2|| : 6.3507 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 | 10 | | 0.654356 | | 2 3 | 2 1 | 11 | | -0.227525 | | 3 2 | 1 1 | 5 | | 0.654351 | | 3 2 | 2 1 | 6 | | -0.227524 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.035967 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.031819 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.031819 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.035967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197566 Printed all double excitations greater than 0.031109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4314 % Double Excitation Contribution (+/-): 0.7132 % / 1.8554 % ||T1||/||T2|| : 6.1588 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 | 10 | | 0.660174 | | 2 3 | 2 1 | 11 | | -0.214227 | | 3 2 | 1 1 | 5 | | -0.660124 | | 3 2 | 2 1 | 6 | | 0.214211 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.032318 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.036705 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.032269 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.032271 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.032320 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.036708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197415 Printed all double excitations greater than 0.032054 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5099 % Double Excitation Contribution (+/-): 0.7400 % / 1.7501 % ||T1||/||T2|| : 6.2577 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 | 10 | | 0.226395 | | 2 3 | 2 1 | 11 | | 0.653667 | | 3 2 | 1 1 | 5 | | 0.226382 | | 3 2 | 2 1 | 6 | | 0.653646 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.033812 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.033812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.197494 Printed all double excitations greater than 0.031560 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 34 Number of t2 amplitudes : 1300 Total number of amplitudes in ccsd : 1334 Iter. 1: Coupled cluster RSTAR energy : -107.1362788499492353 Iter. 1: Coupled cluster CCSD energy : -107.1293847258517502 Iter. 2: Coupled cluster CCSD energy : -107.1315173114717823 Iter. 3: Coupled cluster CCSD energy : -107.1327461951602373 Iter. 4: Coupled cluster CCSD energy : -107.1326658963962473 Iter. 5: Coupled cluster CCSD energy : -107.1326381289638050 Iter. 6: Coupled cluster CCSD energy : -107.1326187145255062 Iter. 7: Coupled cluster CCSD energy : -107.1326101194255500 Iter. 8: Coupled cluster CCSD energy : -107.1326076385403638 Iter. 9: Coupled cluster CCSD energy : -107.1326078812437714 Iter. 10: Coupled cluster CCSD energy : -107.1326079307858663 Iter. 11: Coupled cluster CCSD energy : -107.1326079549703252 Iter. 12: Coupled cluster CCSD energy : -107.1326079515832816 CCSD energy converged to within 0.10D-07 is -107.132607951583 Final 2-norm of the CC vector function: 8.48139957D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9250041520 Total RSTAR energy: -107.1362788499 Total CCSD energy: -107.1326079516 +--------------------------------------------+ ! 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: 1334 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 0.2530935210 6.8870250421 2 0.3137293181 8.5370090121 3 0.3320971710 9.0368237139 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.879514430540610 @@ 1 2 -106.818878633506230 @@ 1 3 -106.800510780628215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4965 % Double Excitation Contribution : 4.5035 % ||T1||/||T2|| : 4.6049 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 | 13 | | 0.883524 | | 1 1 | 2 2 | 14 | | -0.348872 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.053899 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.068887 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.052014 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.066896 | | 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.050085 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.052014 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.066896 | | 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.050085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.195445 Printed all double excitations greater than 0.042443 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4841 % Double Excitation Contribution : 4.5159 % ||T1||/||T2|| : 4.5982 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 | 25 | | -0.634233 | | 2 2 | 2 1 | 26 | | 0.256590 | | 3 3 | 1 1 | 30 | | 0.634233 | | 3 3 | 2 1 | 31 | | -0.256590 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.058566 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.064778 | | 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | -0.043642 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.043431 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.043431 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.058566 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.064778 | | 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | 0.043642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195432 Printed all double excitations greater than 0.042502 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3177 % Double Excitation Contribution : 4.6823 % ||T1||/||T2|| : 4.5119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.285499 | | 2 2 | 1 1 | 25 | | 0.636225 | | 3 3 | 1 1 | 30 | | 0.636225 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.051554 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.060349 | | 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | 0.043525 | | 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.051883 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.046092 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.046092 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.051554 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.060349 | | 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | 0.043525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.195262 Printed all double excitations greater than 0.043277 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2634 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 0.2511211264 6.8333534534 2 0.3029895448 8.2447649156 3 0.3098877323 8.4324741459 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.881486825196447 @@ 1 2 -106.829618406768645 @@ 1 3 -106.822720219269414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3717 % Double Excitation Contribution (+/-): 0.5007 % / 1.1275 % ||T1||/||T2|| : 7.7727 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 | 13 | | 0.887218 | | 1 1 | 2 2 | 14 | | -0.363838 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | 0.034477 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.026231 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.027692 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.033697 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.026231 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.027692 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.033697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.198365 Printed all double excitations greater than 0.025521 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7153 % Double Excitation Contribution (+/-): 0.4984 % / 0.7863 % ||T1||/||T2|| : 8.7657 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 | 25 | | 0.616819 | | 2 2 | 2 1 | 26 | | -0.298360 | | 3 3 | 1 1 | 30 | | 0.616819 | | 3 3 | 2 1 | 31 | | -0.298360 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.025943 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.025943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198711 Printed all double excitations greater than 0.022669 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6040 % Double Excitation Contribution (+/-): 0.2969 % / 1.0991 % ||T1||/||T2|| : 8.4044 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 | 25 | | 0.633780 | | 2 2 | 2 1 | 26 | | -0.278116 | | 3 3 | 1 1 | 30 | | -0.633780 | | 3 3 | 2 1 | 31 | | 0.278116 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.027315 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | -0.026402 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | 0.023813 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.025510 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | 0.023813 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.025510 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.027315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198599 Printed all double excitations greater than 0.023630 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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 0.2482599088 6.7554957624 2 0.3200818857 8.7098711711 3 0.3360695389 9.1449173448 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.884348042777674 @@ 2 2 -106.812526065857753 @@ 2 3 -106.796538412663679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2238 % Double Excitation Contribution : 4.7762 % ||T1||/||T2|| : 4.4651 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 | 11 | | 0.886051 | | 1 2 | 2 1 | 12 | | -0.340850 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.046477 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.067087 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.084532 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.061644 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.052809 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.065954 | | 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.047386 | | 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | 0.050759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.195165 Printed all double excitations greater than 0.043709 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5208 % Double Excitation Contribution : 4.4792 % ||T1||/||T2|| : 4.6179 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 | 6 | | 0.892695 | | 2 1 | 2 2 | 7 | | -0.372823 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.052980 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.069090 | | 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.050538 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.049825 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.066651 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.051659 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.068183 | | 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.049864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195469 Printed all double excitations greater than 0.042328 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4853 % Double Excitation Contribution : 4.5147 % ||T1||/||T2|| : 4.5989 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 | 11 | | 0.297377 | | 1 2 | 2 1 | 12 | | 0.868047 | | 1 2 | 3 1 | 13 | | 0.287302 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | 0.050234 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.044540 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | 0.058309 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.082637 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.061473 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | 0.045256 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.062195 | | 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.047378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195433 Printed all double excitations greater than 0.042496 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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 0.2455033945 6.6804871937 2 0.3175380308 8.6406493585 3 0.3316286192 9.0240737714 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.887104557041397 @@ 2 2 -106.815069920740882 @@ 2 3 -106.800979332408104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4637 % Double Excitation Contribution (+/-): 0.3746 % / 1.1617 % ||T1||/||T2|| : 8.0056 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 | 11 | | 0.887336 | | 1 2 | 2 1 | 12 | | -0.371982 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.031353 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.041404 | | 2 1 1 1 | 3 4 2 2 | 8 16 | (-) 368 | -0.030659 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.026791 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.027353 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.033278 | | 4 1 3 1 | 2 3 1 2 | 24 15 | (-) 360 | -0.025483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.198458 Printed all double excitations greater than 0.024790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4784 % Double Excitation Contribution (+/-): 0.4357 % / 1.0859 % ||T1||/||T2|| : 8.0449 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 | 6 | | 0.894562 | | 2 1 | 2 2 | 7 | | -0.397746 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.026412 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.033803 | | 2 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025062 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.025124 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.027870 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.033551 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.025643 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.034371 | | 1 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.024671 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5464 % Double Excitation Contribution (+/-): 0.3485 % / 1.1051 % ||T1||/||T2|| : 8.2338 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 | 11 | | 0.334499 | | 1 2 | 2 1 | 12 | | 0.857644 | | 1 2 | 3 1 | 13 | | 0.302939 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 10 17 | (-) 394 | -0.024875 | | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | -0.028462 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.038163 | | 1 1 2 1 | 8 5 1 2 | 18 17 | (-) 402 | -0.030012 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.024173 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.031084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198541 Printed all double excitations greater than 0.024113 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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 0.2482599088 6.7554957624 2 0.3200818857 8.7098711711 3 0.3360695389 9.1449173448 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.884348042777674 @@ 3 2 -106.812526065857753 @@ 3 3 -106.796538412663679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2238 % Double Excitation Contribution : 4.7762 % ||T1||/||T2|| : 4.4651 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 | 13 | | 0.886051 | | 1 3 | 2 1 | 14 | | -0.340850 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.052809 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.065954 | | 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.047386 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.046477 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.067087 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.084532 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.061644 | | 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | 0.050759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.195165 Printed all double excitations greater than 0.043709 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5208 % Double Excitation Contribution : 4.4792 % ||T1||/||T2|| : 4.6179 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 | 6 | | 0.892695 | | 3 1 | 2 2 | 7 | | -0.372823 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.049825 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.066651 | | 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.049864 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.052980 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.069090 | | 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.050538 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.051659 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.068183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195469 Printed all double excitations greater than 0.042328 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4853 % Double Excitation Contribution : 4.5147 % ||T1||/||T2|| : 4.5989 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 | 13 | | 0.297377 | | 1 3 | 2 1 | 14 | | 0.868047 | | 1 3 | 3 1 | 15 | | 0.287302 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | 0.050234 | | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | 0.045256 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.062195 | | 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.047378 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.044540 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | 0.058309 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.082637 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.061473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.195433 Printed all double excitations greater than 0.042496 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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 0.2455033945 6.6804871937 2 0.3175380308 8.6406493585 3 0.3316286192 9.0240737714 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.887104557041411 @@ 3 2 -106.815069920740882 @@ 3 3 -106.800979332408104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4637 % Double Excitation Contribution (+/-): 0.3746 % / 1.1617 % ||T1||/||T2|| : 8.0056 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 | 13 | | 0.887336 | | 1 3 | 2 1 | 14 | | -0.371982 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.026791 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.033278 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.031353 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.041404 | | 3 1 1 1 | 4 7 2 2 | 9 19 | (-) 441 | -0.030659 | | 1 1 3 1 | 8 6 1 2 | 20 18 | (-) 428 | -0.025483 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.027353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.198458 Printed all double excitations greater than 0.024790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4784 % Double Excitation Contribution (+/-): 0.4357 % / 1.0859 % ||T1||/||T2|| : 8.0449 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 | 6 | | 0.894562 | | 3 1 | 2 2 | 7 | | -0.397746 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.025124 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.033551 | | 3 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025015 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.026412 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.033803 | | 4 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025062 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.025643 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.034371 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.027870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.024671 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5464 % Double Excitation Contribution (+/-): 0.3485 % / 1.1051 % ||T1||/||T2|| : 8.2338 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 | 13 | | 0.334499 | | 1 3 | 2 1 | 14 | | 0.857644 | | 1 3 | 3 1 | 15 | | 0.302939 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 8 2 2 | 6 20 | (-) 462 | -0.024875 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.031084 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | -0.028462 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.038163 | | 1 1 3 1 | 7 8 1 2 | 19 20 | (-) 475 | -0.030012 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.024173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198541 Printed all double excitations greater than 0.024113 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1066 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 0.3137294187 8.5370117489 2 0.3151526458 8.5757397299 3 0.4162007607 11.3253988080 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.818878532932743 @@ 4 2 -106.817455305775553 @@ 4 3 -106.716407190879679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1719 % Double Excitation Contribution : 4.8281 % ||T1||/||T2|| : 4.4398 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 | 10 | | 0.633198 | | 2 3 | 2 1 | 11 | | -0.256162 | | 3 2 | 1 1 | 5 | | 0.633199 | | 3 2 | 2 1 | 6 | | -0.256162 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.045856 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.059725 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.048310 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.048310 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.045856 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.059724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195112 Printed all double excitations greater than 0.043946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4569 % Double Excitation Contribution : 4.5431 % ||T1||/||T2|| : 4.5838 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 | 10 | | -0.634372 | | 2 3 | 2 1 | 11 | | 0.255949 | | 3 2 | 1 1 | 5 | | 0.634371 | | 3 2 | 2 1 | 6 | | -0.255949 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.043973 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.058938 | | 2 1 3 1 | 1 12 1 1 | 10 12 | 740 | 0.043193 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.048108 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.048108 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.043973 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.058938 | | 4 2 1 2 | 1 1 2 1 | 3 25 | 915 | -0.043193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195404 Printed all double excitations greater than 0.042629 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2550 % Double Excitation Contribution : 4.7450 % ||T1||/||T2|| : 4.4805 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 | 10 | | 0.267765 | | 2 3 | 2 1 | 11 | | 0.629864 | | 3 2 | 1 1 | 5 | | 0.267759 | | 3 2 | 2 1 | 6 | | 0.629850 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.059536 | | 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | 0.044468 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.048550 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | 0.050173 | | 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | 0.044469 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.048551 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | 0.050174 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.059537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195197 Printed all double excitations greater than 0.043566 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2118 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 0.3098827002 8.4323372149 2 0.3145038312 8.5580845871 3 0.4134177656 11.2496696592 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.822725251394488 @@ 4 2 -106.818104120353226 @@ 4 3 -106.719190185973162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6039 % Double Excitation Contribution (+/-): 0.2969 % / 1.0991 % ||T1||/||T2|| : 8.4042 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 | 10 | | 0.633779 | | 2 3 | 2 1 | 11 | | -0.278113 | | 3 2 | 1 1 | 5 | | 0.633779 | | 3 2 | 2 1 | 6 | | -0.278113 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.029360 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.029360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198599 Printed all double excitations greater than 0.023631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5152 % Double Excitation Contribution (+/-): 0.3110 % / 1.1738 % ||T1||/||T2|| : 8.1454 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 | 10 | | 0.643156 | | 2 3 | 2 1 | 11 | | -0.262343 | | 3 2 | 1 1 | 5 | | -0.643159 | | 3 2 | 2 1 | 6 | | 0.262344 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.030235 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.030235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198510 Printed all double excitations greater than 0.024371 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5206 % Double Excitation Contribution (+/-): 0.3392 % / 1.1402 % ||T1||/||T2|| : 8.1604 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 | 10 | | 0.293404 | | 2 3 | 2 1 | 11 | | 0.628362 | | 3 2 | 1 1 | 5 | | 0.293404 | | 3 2 | 2 1 | 6 | | 0.628363 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.028885 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.028885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024326 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 34 Number of t2 amplitudes : 1300 Total number of amplitudes in ccsd : 1334 Iter. 1: Coupled cluster RSTAR energy : -107.1326079515832816 Iter. 1: Coupled cluster CC3 energy : -107.1363690966308440 Iter. 2: Coupled cluster CC3 energy : -107.1358948556899549 Iter. 3: Coupled cluster CC3 energy : -107.1359974415995282 Iter. 4: Coupled cluster CC3 energy : -107.1360330773782721 Iter. 5: Coupled cluster CC3 energy : -107.1360407663173220 Iter. 6: Coupled cluster CC3 energy : -107.1360401906524942 Iter. 7: Coupled cluster CC3 energy : -107.1360400523841605 Iter. 8: Coupled cluster CC3 energy : -107.1360400567008924 CC3 energy converged to within 0.10D-07 is -107.136040056701 Final 2-norm of the CC vector function: 5.02764058D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9250041520 Total RSTAR energy: -107.1326079516 Total CC3 energy: -107.1360400567 +--------------------------------------------+ ! 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: 1334 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= 0.332097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2499801468 6.8023058195 2 0.3148850504 8.5684580897 3 0.3305522909 8.9947853878 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.886059909899913 @@ 1 2 -106.821155006253917 @@ 1 3 -106.805487765850501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0445 % Double Excitation Contribution : 8.9555 % ||T1||/||T2|| : 3.1885 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 | 13 | | 0.865514 | | 1 1 | 2 2 | 14 | | -0.330136 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.084509 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.069975 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.072072 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.093510 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.101881 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.072072 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.093510 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.101881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.190835 Printed all double excitations greater than 0.059851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7025 % Double Excitation Contribution : 7.2975 % ||T1||/||T2|| : 3.5642 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 | 25 | | -0.623561 | | 2 2 | 2 1 | 26 | | 0.255803 | | 3 3 | 1 1 | 30 | | 0.623561 | | 3 3 | 2 1 | 31 | | -0.255803 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.084317 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.082675 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.061483 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.061483 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.084317 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.082675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.192564 Printed all double excitations greater than 0.054028 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2267 % Double Excitation Contribution : 8.7733 % ||T1||/||T2|| : 3.2246 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 | 25 | | 0.639582 | | 3 3 | 1 1 | 30 | | 0.639582 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.080707 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.081420 | | 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.097092 | | 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | 0.071776 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.068212 | | 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | 0.071776 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.068212 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.080707 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.081420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9346 Printed all single excitations greater than 0.191025 Printed all double excitations greater than 0.059239 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= 0.330552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249987 6.802485 2 0.314891 8.568634 3 0.330556 8.994889 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.805483940298345 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0510 % Double Excitation Contribution : 8.9490 % ||T1||/||T2|| : 3.1897 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 | 13 | | 0.865548 | | 1 1 | 2 2 | 14 | | -0.330140 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.084470 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.069971 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.072025 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.093463 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.101846 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.072025 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.093463 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.101846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.190841 Printed all double excitations greater than 0.059830 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7060 % Double Excitation Contribution : 7.2940 % ||T1||/||T2|| : 3.5651 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 | 25 | | -0.623584 | | 2 2 | 2 1 | 26 | | 0.255779 | | 3 3 | 1 1 | 30 | | 0.623584 | | 3 3 | 2 1 | 31 | | -0.255779 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.084290 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.082669 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.061463 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.061463 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.084290 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.082669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.192568 Printed all double excitations greater than 0.054015 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2324 % Double Excitation Contribution : 8.7676 % ||T1||/||T2|| : 3.2258 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 | 25 | | 0.639602 | | 3 3 | 1 1 | 30 | | 0.639602 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.080682 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.081397 | | 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.097040 | | 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | 0.071746 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.068189 | | 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | 0.071746 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.068189 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.080682 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.081397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9346 Printed all single excitations greater than 0.191031 Printed all double excitations greater than 0.059220 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= 0.314891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250043 6.804023 2 0.314901 8.568897 Converged root to diff. -0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.821138865577581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1165 % Double Excitation Contribution : 8.8835 % ||T1||/||T2|| : 3.2026 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 | 13 | | 0.865863 | | 1 1 | 2 2 | 14 | | -0.330258 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.084115 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.070008 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.071494 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.092933 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.101478 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.071494 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.092933 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.101478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.190910 Printed all double excitations greater than 0.059610 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7373 % Double Excitation Contribution : 7.2627 % ||T1||/||T2|| : 3.5734 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 | 25 | | -0.623726 | | 2 2 | 2 1 | 26 | | 0.255739 | | 3 3 | 1 1 | 30 | | 0.623726 | | 3 3 | 2 1 | 31 | | -0.255739 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.084025 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.082519 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.061292 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | 0.061292 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | 0.084025 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | 0.082519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.192600 Printed all double excitations greater than 0.053899 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250299 6.810984 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250299 6.810987 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.885740876191093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3670 % Double Excitation Contribution : 8.6330 % ||T1||/||T2|| : 3.2532 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 | 13 | | 0.866855 | | 1 1 | 2 2 | 14 | | -0.331309 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.082722 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.070122 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.069443 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.090858 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.100020 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.069443 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.090858 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.100020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.191172 Printed all double excitations greater than 0.058764 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2634 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= 0.309888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2485780548 6.7641529564 2 0.3059589529 8.3255666201 3 0.3119623486 8.4889273277 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.887462001859774 @@ 1 2 -106.830081103790576 @@ 1 3 -106.824077708069467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3533 % Double Excitation Contribution (+/-): 1.3473 % / 2.2994 % ||T1||/||T2|| : 5.1402 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 | 13 | | 0.883127 | | 1 1 | 2 2 | 14 | | -0.347708 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.040385 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.043164 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.047402 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.045392 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.051761 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.043164 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.047402 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.045392 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.051761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.196319 Printed all double excitations greater than 0.038193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7549 % Double Excitation Contribution (+/-): 1.0422 % / 1.2029 % ||T1||/||T2|| : 6.5986 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 | 25 | | 0.615693 | | 2 2 | 2 1 | 26 | | -0.295231 | | 3 3 | 1 1 | 30 | | 0.615693 | | 3 3 | 2 1 | 31 | | -0.295231 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.034273 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.041510 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | 0.034507 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | 0.030775 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | 0.034507 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | 0.030775 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.034273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.197742 Printed all double excitations greater than 0.029967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5662 % Double Excitation Contribution (+/-): 0.5404 % / 1.8934 % ||T1||/||T2|| : 6.3315 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 | 25 | | 0.630554 | | 2 2 | 2 1 | 26 | | -0.276555 | | 3 3 | 1 1 | 30 | | -0.630554 | | 3 3 | 2 1 | 31 | | 0.276555 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.036039 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | -0.045804 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | 0.038026 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.035342 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | 0.038026 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.035342 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.036039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.197551 Printed all double excitations greater than 0.031201 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= 0.311962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248564 6.763765 2 0.305973 8.325949 3 0.311977 8.489318 Converged root to diff. -0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.824063343535400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3491 % Double Excitation Contribution (+/-): 1.3490 % / 2.3019 % ||T1||/||T2|| : 5.1372 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 | 13 | | 0.883111 | | 1 1 | 2 2 | 14 | | -0.347706 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.040413 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.043200 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.047437 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.045415 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.051786 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.043200 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.047437 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.045415 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.051786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.196315 Printed all double excitations greater than 0.038215 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7549 % Double Excitation Contribution (+/-): 1.0422 % / 1.2029 % ||T1||/||T2|| : 6.5986 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 | 25 | | 0.615695 | | 2 2 | 2 1 | 26 | | -0.295233 | | 3 3 | 1 1 | 30 | | 0.615695 | | 3 3 | 2 1 | 31 | | -0.295233 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.034273 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.041510 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | 0.034507 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | 0.030775 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | 0.034507 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | 0.030775 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.034273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.197742 Printed all double excitations greater than 0.029967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5662 % Double Excitation Contribution (+/-): 0.5404 % / 1.8934 % ||T1||/||T2|| : 6.3315 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 | 25 | | 0.630554 | | 2 2 | 2 1 | 26 | | -0.276555 | | 3 3 | 1 1 | 30 | | -0.630554 | | 3 3 | 2 1 | 31 | | 0.276555 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.036039 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | -0.045804 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | 0.038026 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | 0.035342 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | 0.038026 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | 0.035342 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.036039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.197551 Printed all double excitations greater than 0.031201 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= 0.305973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248603 6.764843 2 0.305960 8.325590 Converged root to diff. 0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.830080247068906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3606 % Double Excitation Contribution (+/-): 1.3444 % / 2.2950 % ||T1||/||T2|| : 5.1456 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 | 13 | | 0.883183 | | 1 1 | 2 2 | 14 | | -0.347692 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.040331 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.043108 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.047338 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.045349 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.051717 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.043108 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.047338 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.045349 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.051717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.196327 Printed all double excitations greater than 0.038154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7578 % Double Excitation Contribution (+/-): 1.0406 % / 1.2016 % ||T1||/||T2|| : 6.6029 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 | 25 | | 0.615711 | | 2 2 | 2 1 | 26 | | -0.295221 | | 3 3 | 1 1 | 30 | | 0.615711 | | 3 3 | 2 1 | 31 | | -0.295221 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | 0.034250 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.041458 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | 0.034473 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (+) 521 | 0.030756 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | 0.034473 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (+) 462 | 0.030756 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.034250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.197745 Printed all double excitations greater than 0.029948 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.248603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248792 6.769986 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.248792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248794 6.770039 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.887245699945908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4713 % Double Excitation Contribution (+/-): 1.2939 % / 2.2348 % ||T1||/||T2|| : 5.2287 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 | 13 | | 0.883477 | | 1 1 | 2 2 | 14 | | -0.348420 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.039717 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.042065 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.046388 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.044636 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.051032 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.042065 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.046388 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.044636 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.051032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.196440 Printed all double excitations greater than 0.037570 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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= 0.336070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2477640403 6.7420024935 2 0.3191515087 8.6845543253 3 0.3380235157 9.1980877581 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.888276016420235 @@ 2 2 -106.816888547967139 @@ 2 3 -106.798016540986310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4621 % Double Excitation Contribution : 8.5379 % ||T1||/||T2|| : 3.2730 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 | 11 | | 0.868816 | | 1 2 | 2 1 | 12 | | -0.329889 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.074665 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.099866 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.112402 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.060650 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.067565 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.068351 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.088543 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.095594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.191272 Printed all double excitations greater than 0.058439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7365 % Double Excitation Contribution : 8.2635 % ||T1||/||T2|| : 3.3319 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 | 6 | | 0.874478 | | 2 1 | 2 2 | 7 | | -0.366728 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.072917 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.089265 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.100223 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.068640 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.086739 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.098080 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.077792 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.069316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.191558 Printed all double excitations greater than 0.057493 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3262 % Double Excitation Contribution : 7.6738 % ||T1||/||T2|| : 3.4686 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 | 11 | | 0.286860 | | 1 2 | 2 1 | 12 | | 0.855602 | | 1 2 | 3 1 | 13 | | 0.279388 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.057472 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.069638 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | 0.086072 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.106817 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.061055 | | 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.060961 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | 0.074442 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.086908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.192173 Printed all double excitations greater than 0.055403 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= 0.338024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247760 6.741880 2 0.319143 8.684326 3 0.338018 9.197951 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.798021564310218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4557 % Double Excitation Contribution : 8.5443 % ||T1||/||T2|| : 3.2717 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 | 11 | | 0.868784 | | 1 2 | 2 1 | 12 | | -0.329875 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.074710 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.099914 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.112436 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.060653 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.067613 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.068388 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.088591 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.095628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.191265 Printed all double excitations greater than 0.058461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7304 % Double Excitation Contribution : 8.2696 % ||T1||/||T2|| : 3.3305 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 | 6 | | 0.874446 | | 2 1 | 2 2 | 7 | | -0.366714 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.072964 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.089314 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.100255 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.068690 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.086790 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.098117 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.077825 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.069329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.191552 Printed all double excitations greater than 0.057514 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3211 % Double Excitation Contribution : 7.6789 % ||T1||/||T2|| : 3.4674 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 | 11 | | 0.286855 | | 1 2 | 2 1 | 12 | | 0.855581 | | 1 2 | 3 1 | 13 | | 0.279370 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | -0.057500 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.069676 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | 0.086112 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | 0.106840 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.061052 | | 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.061004 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | 0.074484 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | 0.086939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.192168 Printed all double excitations greater than 0.055422 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= 0.319143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247797 6.742901 2 0.319182 8.685391 Converged root to diff. -0.000039 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.816857803042382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5159 % Double Excitation Contribution : 8.4841 % ||T1||/||T2|| : 3.2843 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 | 11 | | 0.869085 | | 1 2 | 2 1 | 12 | | -0.329971 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.074276 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.099470 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.112111 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.060689 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.067108 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.068027 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.088083 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.095276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.191328 Printed all double excitations greater than 0.058255 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7905 % Double Excitation Contribution : 8.2095 % ||T1||/||T2|| : 3.3438 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 | 6 | | 0.874774 | | 2 1 | 2 2 | 7 | | -0.366749 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.072478 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.088804 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.099893 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.068174 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.086269 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.097753 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.077472 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.069345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.191615 Printed all double excitations greater than 0.057305 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.247797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247942 6.746846 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.247942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247942 6.746845 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 -106.888098051093294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7264 % Double Excitation Contribution : 8.2736 % ||T1||/||T2|| : 3.3297 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 | 11 | | 0.870061 | | 1 2 | 2 1 | 12 | | -0.330495 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.072763 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.097919 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.110974 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.060810 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.065259 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.066785 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.086210 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.093961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.191548 Printed all double excitations greater than 0.057528 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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= 0.331629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2460406481 6.6951066074 2 0.3172845677 8.6337522752 3 0.3340474960 9.0898947584 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.889999408575861 @@ 2 2 -106.818755489013952 @@ 2 3 -106.801992560688234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0162 % Double Excitation Contribution (+/-): 0.8410 % / 2.1428 % ||T1||/||T2|| : 5.7021 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 | 11 | | 0.884132 | | 1 2 | 2 1 | 12 | | -0.360120 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.036031 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.048479 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.056066 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.034569 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.040412 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.045194 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.042699 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.048658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.196994 Printed all double excitations greater than 0.034547 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9449 % Double Excitation Contribution (+/-): 0.9920 % / 2.0631 % ||T1||/||T2|| : 5.6331 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 | 6 | | 0.888890 | | 2 1 | 2 2 | 7 | | -0.393249 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.043211 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.041824 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049882 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.040743 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.043973 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043843 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049790 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.039366 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.035402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.196921 Printed all double excitations greater than 0.034958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3603 % Double Excitation Contribution (+/-): 0.7163 % / 1.9234 % ||T1||/||T2|| : 6.0731 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 | 11 | | 0.319084 | | 1 2 | 2 1 | 12 | | 0.858209 | | 1 2 | 3 1 | 13 | | 0.296756 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.032496 | | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | -0.042529 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.050343 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (+) 405 | 0.033159 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | -0.037143 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.036255 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.043877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197343 Printed all double excitations greater than 0.032494 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= 0.334047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246031 6.694836 2 0.317276 8.633508 3 0.334065 9.090384 Converged root to diff. -0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.801974582890978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0130 % Double Excitation Contribution (+/-): 0.8419 % / 2.1451 % ||T1||/||T2|| : 5.6990 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 | 11 | | 0.884134 | | 1 2 | 2 1 | 12 | | -0.360069 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.036069 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.048510 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.056087 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.034593 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.040442 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.045231 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.042715 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.048683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.196990 Printed all double excitations greater than 0.034566 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9417 % Double Excitation Contribution (+/-): 0.9932 % / 2.0652 % ||T1||/||T2|| : 5.6301 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 | 6 | | 0.888868 | | 2 1 | 2 2 | 7 | | -0.393250 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.043248 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.041848 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049907 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.040774 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.044006 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043866 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049812 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.039387 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.035409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.196918 Printed all double excitations greater than 0.034976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3602 % Double Excitation Contribution (+/-): 0.7163 % / 1.9234 % ||T1||/||T2|| : 6.0731 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 | 11 | | 0.319041 | | 1 2 | 2 1 | 12 | | 0.858226 | | 1 2 | 3 1 | 13 | | 0.296749 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.032495 | | 1 1 2 1 | 6 5 1 2 | 16 17 | (-) 400 | -0.042528 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | -0.050342 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (+) 405 | 0.033159 | | 1 1 2 1 | 11 5 1 2 | 21 17 | (-) 405 | -0.037142 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | 0.036255 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | -0.043876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197343 Printed all double excitations greater than 0.032495 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= 0.317276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246056 6.695528 2 0.317306 8.634339 Converged root to diff. -0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.818733920046412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0348 % Double Excitation Contribution (+/-): 0.8343 % / 2.1308 % ||T1||/||T2|| : 5.7206 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 | 11 | | 0.884229 | | 1 2 | 2 1 | 12 | | -0.360122 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.035863 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.048297 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.055936 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.040190 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.044994 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.042542 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.048517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.197013 Printed all double excitations greater than 0.034439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9644 % Double Excitation Contribution (+/-): 0.9847 % / 2.0509 % ||T1||/||T2|| : 5.6518 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 | 6 | | 0.889003 | | 2 1 | 2 2 | 7 | | -0.393238 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.043013 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.041674 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049740 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.040521 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.043763 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.043693 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049640 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.039220 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.035411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196941 Printed all double excitations greater than 0.034846 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246160 6.698358 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246161 6.698381 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.889879074188826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1222 % Double Excitation Contribution (+/-): 0.8033 % / 2.0745 % ||T1||/||T2|| : 5.8094 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 | 11 | | 0.884466 | | 1 2 | 2 1 | 12 | | -0.360667 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.035056 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.047447 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.055314 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.039136 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.044047 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.041806 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.047837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.197101 Printed all double excitations greater than 0.033928 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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= 0.336070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2477640403 6.7420024935 2 0.3191515087 8.6845543253 3 0.3380235157 9.1980877581 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.888276016420235 @@ 3 2 -106.816888547967139 @@ 3 3 -106.798016540986310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4621 % Double Excitation Contribution : 8.5379 % ||T1||/||T2|| : 3.2730 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 | 13 | | 0.868816 | | 1 3 | 2 1 | 14 | | -0.329889 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.067565 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.088543 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.095594 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.074665 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.099866 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.112402 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.060650 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.068351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.191272 Printed all double excitations greater than 0.058439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7365 % Double Excitation Contribution : 8.2635 % ||T1||/||T2|| : 3.3319 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 | 6 | | 0.874478 | | 3 1 | 2 2 | 7 | | -0.366728 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.068640 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.086739 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.098080 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.072917 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.089265 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.100223 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.077792 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.069316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.191558 Printed all double excitations greater than 0.057493 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3262 % Double Excitation Contribution : 7.6738 % ||T1||/||T2|| : 3.4686 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 | 13 | | 0.286860 | | 1 3 | 2 1 | 14 | | 0.855602 | | 1 3 | 3 1 | 15 | | 0.279388 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.057472 | | 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.060961 | | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | 0.074442 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.086908 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.069638 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | 0.086072 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.106817 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.061055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.192173 Printed all double excitations greater than 0.055403 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= 0.338024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247760 6.741880 2 0.319143 8.684326 3 0.338018 9.197951 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.798021564310218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4557 % Double Excitation Contribution : 8.5443 % ||T1||/||T2|| : 3.2717 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 | 13 | | 0.868784 | | 1 3 | 2 1 | 14 | | -0.329875 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.067613 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.088591 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.095628 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.074710 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.099914 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.112436 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.060653 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.068388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.191265 Printed all double excitations greater than 0.058461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7304 % Double Excitation Contribution : 8.2696 % ||T1||/||T2|| : 3.3305 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 | 6 | | 0.874446 | | 3 1 | 2 2 | 7 | | -0.366714 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.068690 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.086790 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.098117 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.072964 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.089314 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.100255 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.077825 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.069329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.191552 Printed all double excitations greater than 0.057514 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3211 % Double Excitation Contribution : 7.6789 % ||T1||/||T2|| : 3.4674 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 | 13 | | 0.286855 | | 1 3 | 2 1 | 14 | | 0.855581 | | 1 3 | 3 1 | 15 | | 0.279370 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | -0.057500 | | 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.061004 | | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | 0.074484 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | 0.086939 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.069676 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | 0.086112 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | 0.106840 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.061052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.192168 Printed all double excitations greater than 0.055422 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= 0.319143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247797 6.742901 2 0.319182 8.685391 Converged root to diff. -0.000039 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.816857803042382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5159 % Double Excitation Contribution : 8.4841 % ||T1||/||T2|| : 3.2843 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 | 13 | | 0.869085 | | 1 3 | 2 1 | 14 | | -0.329971 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.067108 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.088083 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.095276 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.074276 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.099470 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.112111 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.060689 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.068027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.191328 Printed all double excitations greater than 0.058255 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7905 % Double Excitation Contribution : 8.2095 % ||T1||/||T2|| : 3.3438 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 | 6 | | 0.874774 | | 3 1 | 2 2 | 7 | | -0.366749 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.068174 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.086269 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.097753 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.072478 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.088804 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.099893 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.077472 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.069345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.191615 Printed all double excitations greater than 0.057305 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.247797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247942 6.746846 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.247942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247942 6.746845 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 -106.888098051093294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7264 % Double Excitation Contribution : 8.2736 % ||T1||/||T2|| : 3.3297 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 | 13 | | 0.870061 | | 1 3 | 2 1 | 14 | | -0.330495 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.065259 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.086210 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.093961 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.072763 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.097919 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.110974 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.060810 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.066785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.191548 Printed all double excitations greater than 0.057528 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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= 0.331629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2460406481 6.6951066074 2 0.3172845677 8.6337522752 3 0.3340474960 9.0898947584 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.889999408575861 @@ 3 2 -106.818755489013952 @@ 3 3 -106.801992560688234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0162 % Double Excitation Contribution (+/-): 0.8410 % / 2.1428 % ||T1||/||T2|| : 5.7021 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 | 13 | | 0.884132 | | 1 3 | 2 1 | 14 | | -0.360120 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.045194 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.048658 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.036031 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.048479 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.056066 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.034569 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.042699 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.040412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.196994 Printed all double excitations greater than 0.034547 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9449 % Double Excitation Contribution (+/-): 0.9920 % / 2.0631 % ||T1||/||T2|| : 5.6331 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 | 6 | | 0.888890 | | 3 1 | 2 2 | 7 | | -0.393249 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.043973 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049790 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.043211 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041824 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049882 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.039366 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.035402 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.040743 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.043843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.196921 Printed all double excitations greater than 0.034958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3603 % Double Excitation Contribution (+/-): 0.7163 % / 1.9234 % ||T1||/||T2|| : 6.0731 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 | 13 | | 0.319084 | | 1 3 | 2 1 | 14 | | 0.858209 | | 1 3 | 3 1 | 15 | | 0.296756 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | -0.037143 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.043877 | | 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.032496 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | -0.042529 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.050343 | | 2 1 3 2 | 5 8 1 1 | 14 18 | (+) 1068 | -0.033159 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.036255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197343 Printed all double excitations greater than 0.032494 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= 0.334047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246031 6.694836 2 0.317276 8.633508 3 0.334065 9.090384 Converged root to diff. -0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.801974582890978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0130 % Double Excitation Contribution (+/-): 0.8419 % / 2.1451 % ||T1||/||T2|| : 5.6990 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 | 13 | | 0.884134 | | 1 3 | 2 1 | 14 | | -0.360069 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.045231 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.048683 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.036069 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.048510 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.056087 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.034593 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.042715 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.040442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.196990 Printed all double excitations greater than 0.034566 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9417 % Double Excitation Contribution (+/-): 0.9932 % / 2.0652 % ||T1||/||T2|| : 5.6301 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 | 6 | | 0.888868 | | 3 1 | 2 2 | 7 | | -0.393250 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.044006 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049812 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.043248 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041848 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049907 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.039387 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.035409 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.040774 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.043866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.196918 Printed all double excitations greater than 0.034976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3602 % Double Excitation Contribution (+/-): 0.7163 % / 1.9234 % ||T1||/||T2|| : 6.0731 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 | 13 | | 0.319041 | | 1 3 | 2 1 | 14 | | 0.858226 | | 1 3 | 3 1 | 15 | | 0.296749 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 2 8 1 2 | 12 20 | (-) 468 | -0.037142 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | -0.043876 | | 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.032495 | | 1 1 3 1 | 5 8 1 2 | 17 20 | (-) 473 | -0.042528 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | -0.050342 | | 2 1 3 2 | 5 8 1 1 | 14 18 | (+) 1068 | -0.033159 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | -0.036255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197343 Printed all double excitations greater than 0.032495 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= 0.317276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246056 6.695528 2 0.317306 8.634339 Converged root to diff. -0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.818733920046412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0348 % Double Excitation Contribution (+/-): 0.8343 % / 2.1308 % ||T1||/||T2|| : 5.7206 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 | 13 | | 0.884229 | | 1 3 | 2 1 | 14 | | -0.360122 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.044994 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.048517 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.035863 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.048297 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.055936 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.042542 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.040190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.197013 Printed all double excitations greater than 0.034439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9644 % Double Excitation Contribution (+/-): 0.9847 % / 2.0509 % ||T1||/||T2|| : 5.6518 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 | 6 | | 0.889003 | | 3 1 | 2 2 | 7 | | -0.393238 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.043763 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.049640 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.043013 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.041674 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.049740 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.039220 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.035411 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.040521 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.043693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196941 Printed all double excitations greater than 0.034846 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246160 6.698358 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246161 6.698381 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.889879074188826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1222 % Double Excitation Contribution (+/-): 0.8033 % / 2.0745 % ||T1||/||T2|| : 5.8094 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 | 13 | | 0.884466 | | 1 3 | 2 1 | 14 | | -0.360667 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.044047 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.047837 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.035056 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.047447 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.055314 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.041806 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.039136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.197101 Printed all double excitations greater than 0.033928 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1066 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= 0.416201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3148119801 8.5664697448 2 0.3164110180 8.6099817782 3 0.4169023212 11.3444892390 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.821228076587488 @@ 4 2 -106.819629038731193 @@ 4 3 -106.719137735545559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8700 % Double Excitation Contribution : 8.1300 % ||T1||/||T2|| : 3.3616 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 | 10 | | 0.620787 | | 2 3 | 2 1 | 11 | | -0.254562 | | 3 2 | 1 1 | 5 | | 0.620787 | | 3 2 | 2 1 | 6 | | -0.254562 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.067180 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.077954 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.061232 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.067611 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.061232 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.067611 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.067180 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.077954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.191698 Printed all double excitations greater than 0.057026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1095 % Double Excitation Contribution : 7.8905 % ||T1||/||T2|| : 3.4166 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 | 10 | | -0.622303 | | 2 3 | 2 1 | 11 | | 0.253318 | | 3 2 | 1 1 | 5 | | 0.622303 | | 3 2 | 2 1 | 6 | | -0.253318 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.066112 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.077445 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.061342 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.067723 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.061342 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.067723 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.066112 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.077445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.191947 Printed all double excitations greater than 0.056180 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0241 % Double Excitation Contribution : 7.9759 % ||T1||/||T2|| : 3.3967 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 | 10 | | 0.262313 | | 2 3 | 2 1 | 11 | | 0.619316 | | 3 2 | 1 1 | 5 | | 0.262310 | | 3 2 | 2 1 | 6 | | 0.619309 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.075969 | | 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | 0.064649 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.065883 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | 0.068480 | | 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | 0.064650 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.065884 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | 0.068480 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.075970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.191858 Printed all double excitations greater than 0.056483 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= 0.416902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314811 8.566456 2 0.316411 8.609971 3 0.416902 11.344488 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.719137778856748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8700 % Double Excitation Contribution : 8.1300 % ||T1||/||T2|| : 3.3616 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 | 10 | | 0.620787 | | 2 3 | 2 1 | 11 | | -0.254563 | | 3 2 | 1 1 | 5 | | 0.620787 | | 3 2 | 2 1 | 6 | | -0.254563 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.067180 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.077954 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.061232 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.067611 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.061232 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.067611 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.067180 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.077954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.191698 Printed all double excitations greater than 0.057026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1095 % Double Excitation Contribution : 7.8905 % ||T1||/||T2|| : 3.4166 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 | 10 | | -0.622303 | | 2 3 | 2 1 | 11 | | 0.253318 | | 3 2 | 1 1 | 5 | | 0.622303 | | 3 2 | 2 1 | 6 | | -0.253318 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.066112 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.077445 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.061342 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.067723 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.061342 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.067723 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.066112 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.077445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.191947 Printed all double excitations greater than 0.056180 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0241 % Double Excitation Contribution : 7.9759 % ||T1||/||T2|| : 3.3967 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 | 10 | | 0.262315 | | 2 3 | 2 1 | 11 | | 0.619316 | | 3 2 | 1 1 | 5 | | 0.262312 | | 3 2 | 2 1 | 6 | | 0.619308 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.075969 | | 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | 0.064649 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.065883 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | 0.068479 | | 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | 0.064650 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.065884 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | 0.068480 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.075970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.191858 Printed all double excitations greater than 0.056483 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= 0.316411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314899 8.568826 2 0.316486 8.612026 Converged root to diff. -0.000076 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.819553901656192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1157 % Double Excitation Contribution : 7.8843 % ||T1||/||T2|| : 3.4181 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 | 10 | | 0.621743 | | 2 3 | 2 1 | 11 | | -0.254642 | | 3 2 | 1 1 | 5 | | 0.621743 | | 3 2 | 2 1 | 6 | | -0.254642 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.065737 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.076921 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.059604 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.066470 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.059604 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.066470 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.065737 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.076921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.191954 Printed all double excitations greater than 0.056158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3631 % Double Excitation Contribution : 7.6369 % ||T1||/||T2|| : 3.4777 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 | 10 | | -0.623266 | | 2 3 | 2 1 | 11 | | 0.253435 | | 3 2 | 1 1 | 5 | | 0.623266 | | 3 2 | 2 1 | 6 | | -0.253435 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.064610 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.076399 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.059670 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.066554 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | -0.059670 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.066554 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | -0.064610 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.076399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.192211 Printed all double excitations greater than 0.055270 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.314899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314903 8.568959 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.821136616120114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1201 % Double Excitation Contribution : 7.8799 % ||T1||/||T2|| : 3.4191 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 | 10 | | 0.621741 | | 2 3 | 2 1 | 11 | | -0.254679 | | 3 2 | 1 1 | 5 | | 0.621741 | | 3 2 | 2 1 | 6 | | -0.254679 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.065716 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.076898 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.059584 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.066452 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.059584 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.066452 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.065716 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.076898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.191958 Printed all double excitations greater than 0.056142 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2118 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= 0.413418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3119324232 8.4881130154 2 0.3159521367 8.5974949848 3 0.4146446870 11.2830558874 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.824107633495871 @@ 4 2 -106.820087919962091 @@ 4 3 -106.721395369742609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4724 % Double Excitation Contribution (+/-): 0.5630 % / 1.9645 % ||T1||/||T2|| : 6.2100 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 | 10 | | 0.630319 | | 2 3 | 2 1 | 11 | | -0.276302 | | 3 2 | 1 1 | 5 | | 0.630319 | | 3 2 | 2 1 | 6 | | -0.276302 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.033316 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.039101 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.033514 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.033514 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.033316 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.039101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197456 Printed all double excitations greater than 0.031797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3422 % Double Excitation Contribution (+/-): 0.5981 % / 2.0597 % ||T1||/||T2|| : 6.0519 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 | 10 | | 0.638689 | | 2 3 | 2 1 | 11 | | -0.262210 | | 3 2 | 1 1 | 5 | | -0.638689 | | 3 2 | 2 1 | 6 | | 0.262210 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.034534 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040109 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.034112 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.034112 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.034534 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.040109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197324 Printed all double excitations greater than 0.032605 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2759 % Double Excitation Contribution (+/-): 0.7180 % / 2.0060 % ||T1||/||T2|| : 5.9758 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 | 10 | | 0.286217 | | 2 3 | 2 1 | 11 | | 0.626746 | | 3 2 | 1 1 | 5 | | 0.286217 | | 3 2 | 2 1 | 6 | | 0.626746 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.037656 | | 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.033732 | | 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.033732 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.037656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197257 Printed all double excitations greater than 0.033009 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= 0.414645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311942 8.488366 2 0.315961 8.597748 3 0.414654 11.283310 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.721386036104377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4724 % Double Excitation Contribution (+/-): 0.5630 % / 1.9645 % ||T1||/||T2|| : 6.2100 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 | 10 | | 0.630314 | | 2 3 | 2 1 | 11 | | -0.276312 | | 3 2 | 1 1 | 5 | | 0.630314 | | 3 2 | 2 1 | 6 | | -0.276312 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.033316 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.039101 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.033513 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.033513 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.033316 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.039101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197456 Printed all double excitations greater than 0.031797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3422 % Double Excitation Contribution (+/-): 0.5981 % / 2.0597 % ||T1||/||T2|| : 6.0519 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 | 10 | | 0.638689 | | 2 3 | 2 1 | 11 | | -0.262210 | | 3 2 | 1 1 | 5 | | -0.638689 | | 3 2 | 2 1 | 6 | | 0.262210 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.034534 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040109 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.034112 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.034112 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.034534 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.040109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197324 Printed all double excitations greater than 0.032605 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2759 % Double Excitation Contribution (+/-): 0.7180 % / 2.0060 % ||T1||/||T2|| : 5.9758 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 | 10 | | 0.286230 | | 2 3 | 2 1 | 11 | | 0.626740 | | 3 2 | 1 1 | 5 | | 0.286230 | | 3 2 | 2 1 | 6 | | 0.626741 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.037656 | | 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.033732 | | 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.033732 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.037656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197257 Printed all double excitations greater than 0.033010 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= 0.315961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311951 8.488610 2 0.316012 8.599117 Converged root to diff. -0.000050 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.820028300608314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5607 % Double Excitation Contribution (+/-): 0.5418 % / 1.8975 % ||T1||/||T2|| : 6.3242 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 | 10 | | 0.630659 | | 2 3 | 2 1 | 11 | | -0.276309 | | 3 2 | 1 1 | 5 | | 0.630659 | | 3 2 | 2 1 | 6 | | -0.276309 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.032538 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.038549 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.032912 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.032912 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.032538 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.038549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.197546 Printed all double excitations greater than 0.031237 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4328 % Double Excitation Contribution (+/-): 0.5751 % / 1.9921 % ||T1||/||T2|| : 6.1606 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 | 10 | | 0.639073 | | 2 3 | 2 1 | 11 | | -0.262143 | | 3 2 | 1 1 | 5 | | -0.639073 | | 3 2 | 2 1 | 6 | | 0.262143 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | 0.033766 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.039550 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | 0.033510 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.033510 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.033766 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.039550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.197416 Printed all double excitations greater than 0.032045 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311969 8.489104 Converged root to diff. -0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.824071216503810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5644 % Double Excitation Contribution (+/-): 0.5409 % / 1.8947 % ||T1||/||T2|| : 6.3292 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 | 10 | | 0.630651 | | 2 3 | 2 1 | 11 | | -0.276353 | | 3 2 | 1 1 | 5 | | 0.630651 | | 3 2 | 2 1 | 6 | | -0.276353 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.032511 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.038527 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.032888 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.032888 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.032511 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.038527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.197549 Printed all double excitations greater than 0.031213 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9250041520 Total MP2 energy: -107.1325200535 Total CC2 energy: -107.1362788499 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2132311 | 5.80231 | 46798.822 | 92.32 | | ^1A1 | 2 | 0.2874501 | 7.82191 | 63087.997 | 93.27 | | ^1A1 | 3 | 0.2955336 | 8.04188 | 64862.129 | 92.01 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2123409 | 5.77809 | 46603.430 | 96.87 | | ^3A1 | 2 | 0.2807434 | 7.63942 | 61616.045 | 97.75 | | ^3A1 | 3 | 0.2855170 | 7.76931 | 62663.745 | 97.58 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2176510 | 5.92258 | 47768.863 | 92.40 | | ^1B1 | 2 | 0.2844202 | 7.73947 | 62423.007 | 92.52 | | ^1B1 | 3 | 0.3084056 | 8.39214 | 67687.195 | 93.03 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2170662 | 5.90667 | 47640.521 | 97.31 | | ^3B1 | 2 | 0.2831838 | 7.70582 | 62151.653 | 97.11 | | ^3B1 | 3 | 0.3049596 | 8.29837 | 66930.900 | 97.49 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2176510 | 5.92258 | 47768.863 | 92.40 | | ^1B2 | 2 | 0.2844202 | 7.73947 | 62423.007 | 92.52 | | ^1B2 | 3 | 0.3084056 | 8.39214 | 67687.195 | 93.03 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2170662 | 5.90667 | 47640.521 | 97.31 | | ^3B2 | 2 | 0.2831838 | 7.70582 | 62151.653 | 97.11 | | ^3B2 | 3 | 0.3049596 | 8.29837 | 66930.900 | 97.49 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2874509 | 7.82194 | 63088.184 | 92.64 | | ^1A2 | 2 | 0.2889441 | 7.86257 | 63415.909 | 92.96 | | ^1A2 | 3 | 0.3896840 | 10.60384 | 85525.761 | 92.85 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2855173 | 7.76932 | 62663.796 | 97.58 | | ^3A2 | 2 | 0.2883952 | 7.84763 | 63295.434 | 97.43 | | ^3A2 | 3 | 0.3874811 | 10.54390 | 85042.265 | 97.51 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9230477234 2 ^1A1 -106.8488287831 3 ^1A1 -106.8407452406 1 ^3A1 -106.9239379974 2 ^3A1 -106.8555354907 3 ^3A1 -106.8507618151 1 ^1B1 -106.9186278924 2 ^1B1 -106.8518586979 3 ^1B1 -106.8278732957 1 ^3B1 -106.9192126608 2 ^3B1 -106.8530950784 3 ^3B1 -106.8313192267 1 ^1B2 -106.9186278924 2 ^1B2 -106.8518586979 3 ^1B2 -106.8278732957 1 ^3B2 -106.9192126608 2 ^3B2 -106.8530950784 3 ^3B2 -106.8313192267 1 ^1A2 -106.8488279290 2 ^1A2 -106.8473347072 3 ^1A2 -106.7465948054 1 ^3A2 -106.8507615855 2 ^3A2 -106.8478836318 3 ^3A2 -106.7487977770 Total SCF energy: -106.9250041520 Total RSTAR energy: -107.1362788499 Total CCSD energy: -107.1326079516 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2530935 | 6.88703 | 55547.607 | 95.50 | | ^1A1 | 2 | 0.3137293 | 8.53701 | 68855.626 | 95.48 | | ^1A1 | 3 | 0.3320972 | 9.03682 | 72886.904 | 95.32 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2511211 | 6.83335 | 55114.716 | 98.37 | | ^3A1 | 2 | 0.3029895 | 8.24476 | 66498.518 | 98.72 | | ^3A1 | 3 | 0.3098877 | 8.43247 | 68012.495 | 98.60 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2482599 | 6.75550 | 54486.751 | 95.22 | | ^1B1 | 2 | 0.3200819 | 8.70987 | 70249.853 | 95.52 | | ^1B1 | 3 | 0.3360695 | 9.14492 | 73758.737 | 95.49 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2455034 | 6.68049 | 53881.767 | 98.46 | | ^3B1 | 2 | 0.3175380 | 8.64065 | 69691.542 | 98.48 | | ^3B1 | 3 | 0.3316286 | 9.02407 | 72784.068 | 98.55 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2482599 | 6.75550 | 54486.751 | 95.22 | | ^1B2 | 2 | 0.3200819 | 8.70987 | 70249.853 | 95.52 | | ^1B2 | 3 | 0.3360695 | 9.14492 | 73758.737 | 95.49 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2455034 | 6.68049 | 53881.767 | 98.46 | | ^3B2 | 2 | 0.3175380 | 8.64065 | 69691.542 | 98.48 | | ^3B2 | 3 | 0.3316286 | 9.02407 | 72784.068 | 98.55 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3137294 | 8.53701 | 68855.648 | 95.17 | | ^1A2 | 2 | 0.3151526 | 8.57574 | 69168.010 | 95.46 | | ^1A2 | 3 | 0.4162008 | 11.32540 | 91345.508 | 95.26 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3098827 | 8.43234 | 68011.391 | 98.60 | | ^3A2 | 2 | 0.3145038 | 8.55808 | 69025.612 | 98.52 | | ^3A2 | 3 | 0.4134178 | 11.24967 | 90734.711 | 98.52 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.8795144305 2 ^1A1 -106.8188786335 3 ^1A1 -106.8005107806 1 ^3A1 -106.8814868252 2 ^3A1 -106.8296184068 3 ^3A1 -106.8227202193 1 ^1B1 -106.8843480428 2 ^1B1 -106.8125260659 3 ^1B1 -106.7965384127 1 ^3B1 -106.8871045570 2 ^3B1 -106.8150699207 3 ^3B1 -106.8009793324 1 ^1B2 -106.8843480428 2 ^1B2 -106.8125260659 3 ^1B2 -106.7965384127 1 ^3B2 -106.8871045570 2 ^3B2 -106.8150699207 3 ^3B2 -106.8009793324 1 ^1A2 -106.8188785329 2 ^1A2 -106.8174553058 3 ^1A2 -106.7164071909 1 ^3A2 -106.8227252514 2 ^3A2 -106.8181041204 3 ^3A2 -106.7191901860 Total SCF energy: -106.9250041520 Total RSTAR energy: -107.1326079516 Total CC3 energy: -107.1360400567 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2502992 | 6.81099 | 54934.320 | 91.37 | | ^1A1 | 2 | 0.3149012 | 8.56890 | 69112.822 | 92.74 | | ^1A1 | 3 | 0.3305561 | 8.99489 | 72548.681 | 91.23 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2487944 | 6.77004 | 54604.049 | 96.47 | | ^3A1 | 2 | 0.3059598 | 8.32559 | 67150.416 | 97.76 | | ^3A1 | 3 | 0.3119767 | 8.48932 | 68470.973 | 97.57 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2479420 | 6.74685 | 54416.980 | 91.73 | | ^1B1 | 2 | 0.3191823 | 8.68539 | 70052.407 | 91.79 | | ^1B1 | 3 | 0.3380185 | 9.19795 | 74186.483 | 92.32 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2461610 | 6.69838 | 54026.090 | 97.12 | | ^3B1 | 2 | 0.3173061 | 8.63434 | 69640.647 | 96.96 | | ^3B1 | 3 | 0.3340655 | 9.09038 | 73318.896 | 97.36 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2479420 | 6.74685 | 54416.980 | 91.73 | | ^1B2 | 2 | 0.3191823 | 8.68539 | 70052.407 | 91.79 | | ^1B2 | 3 | 0.3380185 | 9.19795 | 74186.483 | 92.32 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2461610 | 6.69838 | 54026.090 | 97.12 | | ^3B2 | 2 | 0.3173061 | 8.63434 | 69640.647 | 96.96 | | ^3B2 | 3 | 0.3340655 | 9.09038 | 73318.896 | 97.36 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3149034 | 8.56896 | 69113.316 | 92.12 | | ^1A2 | 2 | 0.3164862 | 8.61203 | 69460.682 | 92.36 | | ^1A2 | 3 | 0.4169023 | 11.34449 | 91499.473 | 92.02 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3119688 | 8.48910 | 68469.246 | 97.56 | | ^3A2 | 2 | 0.3160118 | 8.59912 | 69356.563 | 97.43 | | ^3A2 | 3 | 0.4146540 | 11.28331 | 91006.037 | 97.28 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.8857408762 2 ^1A1 -106.8211388656 3 ^1A1 -106.8054839403 1 ^3A1 -106.8872456999 2 ^3A1 -106.8300802471 3 ^3A1 -106.8240633435 1 ^1B1 -106.8880980511 2 ^1B1 -106.8168578030 3 ^1B1 -106.7980215643 1 ^3B1 -106.8898790742 2 ^3B1 -106.8187339200 3 ^3B1 -106.8019745829 1 ^1B2 -106.8880980511 2 ^1B2 -106.8168578030 3 ^1B2 -106.7980215643 1 ^3B2 -106.8898790742 2 ^3B2 -106.8187339200 3 ^3B2 -106.8019745829 1 ^1A2 -106.8211366161 2 ^1A2 -106.8195539017 3 ^1A2 -106.7191377789 1 ^3A2 -106.8240712165 2 ^3A2 -106.8200283006 3 ^3A2 -106.7213860361 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 563.799 95.991 Date and time (Linux) : Wed Oct 9 16:47:23 2019 Host name : nazare079.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 9 minutes 24 seconds Total wall time used in DALTON: 1 minute 36 seconds Date and time (Linux) : Wed Oct 9 16:47:23 2019 Host name : nazare079.cluster