************************************************************************ *************** 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 16:46:35 2019 Host name : nazare066.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 3.400 ******************************************************************* *********** 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 0.91696943 Isotope 1 3 : 0.00000000 0.00000000 -2.48303057 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 -2.4830305652 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9169694348 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 : 1.799203 0.000000 Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.799203 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 16.586438 0.000000 1.000000 0.000000 IC 16.586438 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 30469.41 MHz ( 1.016350 cm-1) @ Nuclear repulsion energy : 7.941176470588 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 0.80363322 2.04263176 6.81348616 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: 0.05 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 -26.383016 -2.485036 -1.599388 -0.728480 -0.183492 -0.109788 Huckel EWMO eigenvalues for symmetry : 2 -0.734363 -0.125637 Huckel EWMO eigenvalues for symmetry : 3 -0.734363 -0.125637 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:46:35 2019 Host name : nazare066.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 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 -106.842606637 1.49D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.977354 @ MULPOP Li 0.78; F -0.78; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.911580469 8.11D-01 -6.90D-02 4 1 1 0 Virial theorem: -V/T = 2.015277 @ MULPOP Li 0.57; F -0.57; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -106.933234559 1.00D-01 -2.17D-02 4 1 1 0 Virial theorem: -V/T = 2.003363 @ MULPOP Li 0.62; F -0.62; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.933865694 1.37D-02 -6.31D-04 4 1 1 0 Virial theorem: -V/T = 2.001753 @ MULPOP Li 0.63; F -0.63; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.933904847 3.01D-03 -3.92D-05 4 1 1 0 Virial theorem: -V/T = 2.001774 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 6 -106.933906523 4.43D-04 -1.68D-06 4 1 1 0 Virial theorem: -V/T = 2.001797 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 7 -106.933906560 1.06D-04 -3.62D-08 4 1 1 0 Virial theorem: -V/T = 2.001798 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 8 -106.933906562 1.84D-05 -2.65D-09 4 1 1 0 Virial theorem: -V/T = 2.001798 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 9 -106.933906562 2.19D-06 -1.03D-10 4 1 1 0 Virial theorem: -V/T = 2.001798 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 10 -106.933906562 4.66D-07 -1.41D-12 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.933906562414 4.66D-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 -26.09175456 -2.47250783 -1.34041080 -0.45377515 -0.00904494 0.08863040 0.14644305 0.27687998 0.35725169 0.53118284 0.74231284 1.69710071 2.43619784 4.18856289 4.20050110 8.35682123 2 B1 -0.43605636 0.04638610 0.17761315 0.42310259 1.76242000 4.19278332 3 B2 -0.43605636 0.04638610 0.17761315 0.42310259 1.76242000 4.19278332 4 A2 0.35725169 4.18856289 E(LUMO) : -0.00904494 au (symmetry 1) - E(HOMO) : -0.43605636 au (symmetry 2) ------------------------------------------ gap : 0.42701142 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.031 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.933906562414 @ Nuclear repulsion: 7.941176470588 @ Electronic energy: -114.875083033002 @ Final gradient norm: 0.000000465637 Date and time (Linux) : Wed Oct 9 16:46:35 2019 Host name : nazare066.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.0002 1.0011 -0.0224 0.0089 0.1456 -0.0389 0.4619 2 Li :s 0.0007 0.0048 0.0411 -0.2039 0.0436 0.1332 1.3875 3 Li :s -0.0001 -0.0031 0.0033 0.0629 -0.8571 0.3057 -1.6088 4 Li :pz 0.0007 -0.0080 0.0389 -0.1140 0.2214 -0.4151 -0.6301 5 Li :pz -0.0002 0.0035 -0.0024 0.0723 0.3846 1.0826 0.2458 6 Li :dxx -0.0002 -0.0010 -0.0068 0.0121 0.0004 0.0555 0.0113 7 Li :dyy -0.0002 -0.0010 -0.0068 0.0121 0.0004 0.0555 0.0113 8 Li :dzz 0.0002 -0.0026 0.0052 0.0217 -0.0240 -0.0753 0.1741 9 F :s 1.0005 -0.0007 -0.0092 0.0028 0.0005 -0.0034 0.0033 10 F :s 0.0032 0.0075 0.9452 0.0738 0.0230 -0.1037 0.0552 11 F :s -0.0018 0.0045 0.0317 0.0151 0.0067 -0.0091 -0.0272 12 F :pz -0.0005 -0.0065 -0.0212 0.8979 -0.0464 0.0045 0.0143 13 F :pz 0.0006 0.0010 -0.0047 0.0743 -0.0084 -0.0803 0.0415 Orbital 8 9 10 11 12 13 14 1 Li :s 0.2665 0.0000 -0.1737 -0.9149 0.3046 0.3446 -0.0000 2 Li :s 0.8318 0.0000 -0.4859 -3.9221 0.8104 1.0081 -0.0000 3 Li :s -0.8243 0.0000 0.3445 -0.3198 -0.2063 -0.1685 0.0000 4 Li :pz 0.7898 -0.0000 -1.1815 -0.1129 0.2073 0.9588 -0.0000 5 Li :pz -0.5236 0.0000 0.3392 0.0824 -0.1966 -0.2224 -0.0000 6 Li :dxx 0.2421 -0.4999 0.2160 1.0933 -0.1146 -0.2335 -0.0150 7 Li :dyy 0.2421 0.4999 0.2160 1.0933 -0.1146 -0.2335 0.0150 8 Li :dzz -0.2628 0.0000 -0.7849 1.0634 -0.1758 0.2785 0.0000 9 F :s -0.0059 0.0000 -0.0598 0.0097 -0.1079 0.7119 0.0000 10 F :s -0.1060 0.0000 0.1610 0.0840 -0.4936 2.9059 0.0000 11 F :s 0.0359 0.0000 1.0955 -0.1026 0.6049 -4.4713 -0.0000 12 F :pz 0.2307 -0.0000 -0.0969 -0.1273 -1.3522 -0.3532 0.0000 13 F :pz 0.0768 0.0000 -0.3001 -0.1127 1.7351 0.7408 -0.0000 14 F :dxx -0.0006 -0.0024 -0.0242 0.0051 -0.0314 0.1424 0.5002 15 F :dyy -0.0006 0.0024 -0.0242 0.0051 -0.0314 0.1424 -0.5002 16 F :dzz -0.0014 -0.0000 -0.0202 -0.0046 -0.0237 0.1560 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :px -0.1102 -0.0263 -1.2464 -0.3681 -0.2439 0.0552 2 Li :px -0.0046 -0.9776 0.8256 0.1024 0.0296 -0.0240 3 Li :dxz -0.0681 0.1028 0.2331 -1.0569 -0.3358 0.0688 4 F :px -0.9095 0.1034 0.1087 0.2569 -1.3854 0.0409 5 F :px -0.0559 0.0173 0.0130 0.2320 1.8427 -0.0760 6 F :dxz 0.0061 0.0001 0.0036 0.0053 0.0146 1.0016 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :py -0.1102 -0.0263 -1.2464 -0.3681 -0.2439 0.0552 2 Li :py -0.0046 -0.9776 0.8256 0.1024 0.0296 -0.0240 3 Li :dyz -0.0681 0.1028 0.2331 -1.0569 -0.3358 0.0688 4 F :py -0.9095 0.1034 0.1087 0.2569 -1.3854 0.0409 5 F :py -0.0559 0.0173 0.0130 0.2320 1.8427 -0.0760 6 F :dyz 0.0061 0.0001 0.0036 0.0053 0.0146 1.0016 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 Li :dxy -0.9999 -0.0300 2 F :dxy -0.0048 1.0003 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 16:46:35 2019 Host name : nazare066.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.0918 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4725 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 : -107.1453324986779307 Iter. 1: Coupled cluster CC2 energy : -107.1450280958503072 Iter. 2: Coupled cluster CC2 energy : -107.1486730562919831 Iter. 3: Coupled cluster CC2 energy : -107.1504453735926603 Iter. 4: Coupled cluster CC2 energy : -107.1507005959899175 Iter. 5: Coupled cluster CC2 energy : -107.1507101812208305 Iter. 6: Coupled cluster CC2 energy : -107.1507303652728496 Iter. 7: Coupled cluster CC2 energy : -107.1507425972354639 Iter. 8: Coupled cluster CC2 energy : -107.1507433280119557 Iter. 9: Coupled cluster CC2 energy : -107.1507425869807264 Iter. 10: Coupled cluster CC2 energy : -107.1507420259088263 Iter. 11: Coupled cluster CC2 energy : -107.1507412295854920 Iter. 12: Coupled cluster CC2 energy : -107.1507409682807292 Iter. 13: Coupled cluster CC2 energy : -107.1507409946232201 Iter. 14: Coupled cluster CC2 energy : -107.1507410295533731 Iter. 15: Coupled cluster CC2 energy : -107.1507410683770445 Iter. 16: Coupled cluster CC2 energy : -107.1507410971465646 Iter. 17: Coupled cluster CC2 energy : -107.1507410987487390 CC2 energy converged to within 0.10D-07 is -107.150741098749 Final 2-norm of the CC vector function: 7.94271176D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9339065624 Total MP2 energy: -107.1453324987 Total CC2 energy: -107.1507410987 +--------------------------------------------+ ! 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 0.1688124423 4.5936202279 2 0.2189338916 5.9574942407 3 0.2232076155 6.0737881847 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.981928656408286 @@ 1 2 -106.931807207154876 @@ 1 3 -106.927533483223115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0868 % Double Excitation Contribution : 8.9132 % ||T1||/||T2|| : 3.1968 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 | | 0.900939 | | 1 1 | 2 2 | 14 | | -0.275566 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.121247 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.073020 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.088649 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.068824 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.090204 | | 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.062072 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.088649 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.068824 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.090204 | | 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.062072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.190879 Printed all double excitations greater than 0.059710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0408 % Double Excitation Contribution : 7.9592 % ||T1||/||T2|| : 3.4006 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 | | -0.640783 | | 2 2 | 2 1 | 26 | | -0.211497 | | 3 3 | 1 1 | 30 | | 0.640783 | | 3 3 | 2 1 | 31 | | 0.211497 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.070113 | | 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.070113 | | 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | 0.071506 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.072376 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.073981 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.061752 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.061752 | | 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.071506 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.072376 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.073981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.191876 Printed all double excitations greater than 0.056424 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.0738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0862 % Double Excitation Contribution : 9.9138 % ||T1||/||T2|| : 3.0145 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 | | 0.646167 | | 3 3 | 1 1 | 30 | | 0.646167 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | 0.068775 | | 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.068775 | | 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.073029 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.070161 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.072818 | | 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.125199 | | 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.073029 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.070161 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.072818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.189828 Printed all double excitations greater than 0.062972 -------------------------- 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 0.1674125278 4.5555266155 2 0.2151243573 5.8538315399 3 0.2183962391 5.9428639712 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.983328570949666 @@ 1 2 -106.935616741429968 @@ 1 3 -106.932344859682999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5770 % Double Excitation Contribution (+/-): 1.2645 % / 2.1584 % ||T1||/||T2|| : 5.3117 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 | | 0.918853 | | 1 1 | 2 2 | 14 | | -0.297027 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.057928 | | 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | -0.037661 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.040505 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.044497 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.043013 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.045897 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.040505 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.044497 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.043013 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.045897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.196547 Printed all double excitations greater than 0.037002 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1883 % Double Excitation Contribution (+/-): 1.2982 % / 1.5135 % ||T1||/||T2|| : 5.8793 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 | | 0.648577 | | 2 2 | 2 1 | 26 | | 0.231519 | | 3 3 | 1 1 | 30 | | 0.648577 | | 3 3 | 2 1 | 31 | | 0.231519 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | (-) 316 | -0.034494 | | 3 1 3 1 | 1 4 1 2 | 30 16 | (-) 451 | -0.034494 | | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.035169 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.056237 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.035169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197168 Printed all double excitations greater than 0.033536 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0222 % Double Excitation Contribution (+/-): 0.8504 % / 2.1274 % ||T1||/||T2|| : 5.7081 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 | | 0.655123 | | 2 2 | 2 1 | 26 | | 0.221482 | | 3 3 | 1 1 | 30 | | -0.655123 | | 3 3 | 2 1 | 31 | | -0.221482 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | (-) 316 | -0.035755 | | 3 1 3 1 | 1 4 1 2 | 30 16 | (-) 451 | 0.035755 | | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.036149 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | -0.062454 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.036149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.197000 Printed all double excitations greater than 0.034512 ******************************************************************************* -------------------------- 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 0.1535105079 4.1772334120 2 0.2349323844 6.3928353744 3 0.2454066512 6.6778546738 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.997230590801635 @@ 2 2 -106.915808714379310 @@ 2 3 -106.905334447536546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7317 % Double Excitation Contribution : 9.2683 % ||T1||/||T2|| : 3.1288 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 | | 0.897266 | | 1 2 | 2 1 | 12 | | -0.280041 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.104794 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.083301 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.103360 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.068708 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.088533 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.103081 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.069985 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.090302 | | 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.061787 | | 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | -0.065207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.190506 Printed all double excitations greater than 0.060888 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4190 % Double Excitation Contribution : 8.5810 % ||T1||/||T2|| : 3.2640 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 | | 0.898983 | | 2 1 | 2 2 | 7 | | 0.310738 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.094201 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.065665 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.089166 | | 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.061279 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.085911 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.062513 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.087350 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.114502 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.072239 | | 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.061273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.191227 Printed all double excitations greater than 0.058587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8261 % Double Excitation Contribution : 8.1739 % ||T1||/||T2|| : 3.3517 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 | | 0.243845 | | 1 2 | 2 1 | 12 | | 0.868639 | | 1 2 | 3 1 | 13 | | -0.282189 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | 0.088370 | | 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | -0.063424 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.092879 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.065233 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.097278 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.067345 | | 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.077997 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.081200 | | 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.060581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.191652 Printed all double excitations greater than 0.057180 ******************************************************************************* -------------------------- 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 0.1532876946 4.1711703519 2 0.2340705557 6.3693838240 3 0.2415828336 6.5738033042 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.997453404168638 @@ 2 2 -106.916670543027976 @@ 2 3 -106.909158265127431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6126 % Double Excitation Contribution (+/-): 1.0786 % / 2.3088 % ||T1||/||T2|| : 5.3405 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 | | 0.920469 | | 1 2 | 2 1 | 12 | | -0.302339 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.049338 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.038705 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.052879 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.040105 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.045335 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | -0.052519 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.042890 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.046283 | | 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | -0.047921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196583 Printed all double excitations greater than 0.036810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8941 % Double Excitation Contribution (+/-): 0.9902 % / 2.1157 % ||T1||/||T2|| : 5.5854 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 | | 0.916233 | | 2 1 | 2 2 | 7 | | 0.327643 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.041628 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.041617 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.044822 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.039982 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.043654 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.041369 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.044419 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.057027 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.036989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.196870 Printed all double excitations greater than 0.035247 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9909 % Double Excitation Contribution (+/-): 0.9736 % / 2.0355 % ||T1||/||T2|| : 5.6774 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 | | 0.262231 | | 1 2 | 2 1 | 12 | | 0.874544 | | 1 2 | 3 1 | 13 | | -0.300602 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | -0.044372 | | 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.042997 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.045018 | | 1 1 2 1 | 10 5 1 2 | 20 17 | (-) 404 | 0.038906 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (+) 406 | -0.035634 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.040617 | | 4 1 3 1 | 2 7 1 2 | 24 19 | (+) 456 | -0.039938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.196968 Printed all double excitations greater than 0.034694 ******************************************************************************* -------------------------- 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 0.1535105079 4.1772334120 2 0.2349323844 6.3928353744 3 0.2454066512 6.6778546738 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.997230590801635 @@ 3 2 -106.915808714379310 @@ 3 3 -106.905334447536546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7317 % Double Excitation Contribution : 9.2683 % ||T1||/||T2|| : 3.1288 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 | | 0.897266 | | 1 3 | 2 1 | 14 | | -0.280041 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.088533 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.069985 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.090302 | | 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.061787 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.104794 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.083301 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.103360 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.068708 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.103081 | | 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | -0.065207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.190506 Printed all double excitations greater than 0.060888 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4190 % Double Excitation Contribution : 8.5810 % ||T1||/||T2|| : 3.2640 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 | | 0.898983 | | 3 1 | 2 2 | 7 | | 0.310738 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.085911 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.062513 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.087350 | | 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.061273 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.094201 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.065665 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.089166 | | 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.061279 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.114502 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.072239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.191227 Printed all double excitations greater than 0.058587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8261 % Double Excitation Contribution : 8.1739 % ||T1||/||T2|| : 3.3517 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 | | 0.243845 | | 1 3 | 2 1 | 14 | | 0.868639 | | 1 3 | 3 1 | 15 | | -0.282189 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | 0.088370 | | 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | -0.063424 | | 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.077997 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.081200 | | 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.060581 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.092879 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.065233 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.097278 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.067345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.191652 Printed all double excitations greater than 0.057180 ******************************************************************************* -------------------------- 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 0.1532876946 4.1711703519 2 0.2340705557 6.3693838240 3 0.2415828336 6.5738033042 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.997453404168638 @@ 3 2 -106.916670543027976 @@ 3 3 -106.909158265127431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6126 % Double Excitation Contribution (+/-): 1.0786 % / 2.3088 % ||T1||/||T2|| : 5.3405 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 | | 0.920469 | | 1 3 | 2 1 | 14 | | -0.302339 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.045335 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.046283 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.049338 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.038705 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.052879 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | -0.052519 | | 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | -0.047921 | | 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.040105 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.042890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196583 Printed all double excitations greater than 0.036810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8941 % Double Excitation Contribution (+/-): 0.9902 % / 2.1157 % ||T1||/||T2|| : 5.5854 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 | | 0.916233 | | 3 1 | 2 2 | 7 | | 0.327643 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.043654 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.044419 | | 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.041628 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.041617 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.044822 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.057027 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.036989 | | 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.039982 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.041369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.196870 Printed all double excitations greater than 0.035247 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9909 % Double Excitation Contribution (+/-): 0.9736 % / 2.0355 % ||T1||/||T2|| : 5.6774 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 | | 0.262231 | | 1 3 | 2 1 | 14 | | 0.874544 | | 1 3 | 3 1 | 15 | | -0.300602 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | -0.044372 | | 4 1 2 1 | 1 8 1 2 | 11 20 | (-) 467 | 0.038906 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.040617 | | 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.042997 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.045018 | | 1 1 3 1 | 8 10 1 2 | 20 22 | (+) 524 | -0.039938 | | 2 1 3 2 | 1 10 1 1 | 10 20 | (+) 1092 | 0.035634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.196968 Printed all double excitations greater than 0.034694 ******************************************************************************* -------------------------- 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 0.2189346226 5.9575141338 2 0.2206334614 6.0037418883 3 0.3161931975 8.6040545818 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.931806476098927 @@ 4 2 -106.930107637328774 @@ 4 3 -106.834547901246836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0103 % Double Excitation Contribution : 8.9897 % ||T1||/||T2|| : 3.1818 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 | | 0.637196 | | 2 3 | 2 1 | 11 | | 0.210314 | | 3 2 | 1 1 | 5 | | 0.637176 | | 3 2 | 2 1 | 6 | | 0.210307 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.074658 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.071654 | | 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.067531 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | 0.069724 | | 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.067528 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.063327 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | 0.069726 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.063329 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.074660 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.071657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.190799 Printed all double excitations greater than 0.059966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4555 % Double Excitation Contribution : 8.5445 % ||T1||/||T2|| : 3.2716 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 | | -0.639495 | | 2 3 | 2 1 | 11 | | -0.208722 | | 3 2 | 1 1 | 5 | | 0.639533 | | 3 2 | 2 1 | 6 | | 0.208734 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.066375 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.071387 | | 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | 0.066371 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | 0.070070 | | 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.066375 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.063566 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.070066 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.063563 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | 0.066371 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.071383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.191265 Printed all double excitations greater than 0.058462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0158 % Double Excitation Contribution : 8.9842 % ||T1||/||T2|| : 3.1829 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 | | -0.209508 | | 2 3 | 2 1 | 11 | | 0.637027 | | 3 2 | 1 1 | 5 | | -0.209483 | | 3 2 | 2 1 | 6 | | 0.636954 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 2 2 2 | 4 14 | 762 | 0.070904 | | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.071647 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.064062 | | 2 1 3 1 | 4 2 1 2 | 13 14 | 771 | -0.065113 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.064069 | | 3 2 2 2 | 2 2 1 1 | 6 26 | 932 | 0.070911 | | 3 2 2 2 | 2 3 1 1 | 6 27 | 946 | -0.065121 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.071655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.190804 Printed all double excitations greater than 0.059947 ******************************************************************************* -------------------------- 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 0.2183964457 5.9428695947 2 0.2201228972 5.9898487296 3 0.3160860191 8.6011381090 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.932344653025126 @@ 4 2 -106.930618201531516 @@ 4 3 -106.834655079655064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0223 % Double Excitation Contribution (+/-): 0.8504 % / 2.1273 % ||T1||/||T2|| : 5.7081 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 | | 0.655116 | | 2 3 | 2 1 | 11 | | 0.221475 | | 3 2 | 1 1 | 5 | | 0.655133 | | 3 2 | 2 1 | 6 | | 0.221481 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.036395 | | 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | -0.035759 | | 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | -0.035758 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.036394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.197000 Printed all double excitations greater than 0.034512 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8508 % Double Excitation Contribution (+/-): 0.8738 % / 2.2754 % ||T1||/||T2|| : 5.5456 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 | | 0.657830 | | 2 3 | 2 1 | 11 | | 0.215371 | | 3 2 | 1 1 | 5 | | -0.657794 | | 3 2 | 2 1 | 6 | | -0.215360 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | (-) 737 | -0.037795 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.036981 | | 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | 0.036014 | | 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | -0.036015 | | 2 1 3 1 | 5 12 1 2 | 14 24 | (-) 912 | 0.037797 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.036983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196826 Printed all double excitations greater than 0.035492 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6441 % Double Excitation Contribution (+/-): 1.0659 % / 2.2901 % ||T1||/||T2|| : 5.3664 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 | | -0.220520 | | 2 3 | 2 1 | 11 | | 0.653607 | | 3 2 | 1 1 | 5 | | -0.220584 | | 3 2 | 2 1 | 6 | | 0.653806 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 12 1 1 | 2 12 | (+) 732 | 0.008454 | | 4 1 1 1 | 2 12 1 1 | 2 12 | (-) 732 | -0.009025 | | 4 1 1 1 | 1 1 1 2 | 1 13 | (+) 745 | -0.007690 | | 4 1 1 1 | 1 1 1 2 | 1 13 | (-) 745 | 0.008733 | | 4 1 1 1 | 1 2 1 2 | 1 14 | (+) 759 | -0.014451 | | 4 1 1 1 | 1 2 1 2 | 1 14 | (-) 759 | 0.016673 | | 4 1 1 1 | 2 2 2 2 | 4 14 | (+) 762 | 0.032174 | | 4 1 1 1 | 2 2 2 2 | 4 14 | (-) 762 | -0.036310 | | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.036178 | | 4 1 1 1 | 2 3 1 2 | 2 15 | (-) 774 | -0.024506 | | 4 1 1 1 | 2 3 2 2 | 4 15 | (-) 776 | 0.030781 | | 4 1 1 1 | 2 12 2 2 | 4 24 | (+) 902 | 0.008452 | | 4 1 1 1 | 2 12 2 2 | 4 24 | (-) 902 | -0.009024 | | 3 1 2 1 | 3 12 1 1 | 7 12 | (-) 737 | -0.013826 | | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.011646 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.013915 | | 3 1 2 1 | 4 1 1 2 | 8 13 | (+) 752 | 0.012006 | | 3 1 2 1 | 4 1 1 2 | 8 13 | (-) 752 | -0.014189 | | 3 1 2 1 | 2 2 1 2 | 6 14 | (+) 764 | -0.009454 | | 3 1 2 1 | 2 2 1 2 | 6 14 | (-) 764 | 0.009882 | | 3 1 2 1 | 3 2 1 2 | 7 14 | (+) 765 | -0.010447 | | 3 1 2 1 | 3 2 1 2 | 7 14 | (-) 765 | 0.011875 | | 3 1 2 1 | 4 2 1 2 | 8 14 | (+) 766 | -0.022030 | | 3 1 2 1 | 4 2 1 2 | 8 14 | (-) 766 | 0.023369 | | 3 1 2 1 | 1 3 1 2 | 5 15 | (-) 777 | 0.023141 | | 3 1 2 1 | 2 3 1 2 | 6 15 | (+) 778 | -0.028401 | | 3 1 2 1 | 2 3 1 2 | 6 15 | (-) 778 | 0.032288 | | 3 1 2 1 | 3 3 1 2 | 7 15 | (+) 779 | 0.021205 | | 3 1 2 1 | 3 3 1 2 | 7 15 | (-) 779 | -0.021990 | | 3 1 2 1 | 5 12 1 2 | 9 24 | (-) 907 | -0.012274 | | 2 1 3 1 | 3 11 1 1 | 12 11 | (+) 728 | -0.012747 | | 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | 0.013068 | | 2 1 3 1 | 1 12 1 1 | 10 12 | (-) 740 | 0.009547 | | 2 1 3 1 | 3 12 1 1 | 12 12 | (-) 742 | -0.012274 | | 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.034844 | | 2 1 3 1 | 4 12 1 1 | 13 12 | (-) 743 | -0.009995 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (+) 744 | 0.012171 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.012133 | | 2 1 3 1 | 2 1 1 2 | 11 13 | (+) 755 | 0.008947 | | 2 1 3 1 | 2 1 1 2 | 11 13 | (-) 755 | -0.010245 | | 2 1 3 1 | 4 2 1 2 | 13 14 | (-) 771 | 0.034345 | | 2 1 3 1 | 5 2 1 2 | 14 14 | (-) 772 | 0.025408 | | 2 1 3 1 | 5 11 1 2 | 14 23 | (+) 898 | -0.012739 | | 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | 0.013060 | | 2 1 3 1 | 1 12 1 2 | 10 24 | (-) 908 | -0.009990 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.012128 | | 2 1 3 1 | 3 12 1 2 | 12 24 | (-) 910 | 0.008731 | | 2 1 3 1 | 5 12 1 2 | 14 24 | (-) 912 | -0.013827 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.011641 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.013910 | | 4 2 1 2 | 1 1 2 1 | 3 25 | (-) 915 | 0.009545 | | 4 2 1 2 | 1 2 2 1 | 3 26 | (+) 929 | -0.014445 | | 4 2 1 2 | 1 2 2 1 | 3 26 | (-) 929 | 0.016666 | | 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.034831 | | 4 2 1 2 | 1 3 1 1 | 1 27 | (-) 941 | 0.030771 | | 4 2 1 2 | 2 3 1 1 | 2 27 | (-) 942 | 0.023136 | | 4 2 1 2 | 1 3 2 1 | 3 27 | (-) 943 | 0.032277 | | 4 2 1 2 | 2 3 2 1 | 4 27 | (-) 944 | -0.021984 | | 3 2 2 2 | 2 2 1 1 | 6 26 | (+) 932 | 0.032166 | | 3 2 2 2 | 2 2 1 1 | 6 26 | (-) 932 | -0.036300 | | 3 2 2 2 | 4 2 1 1 | 8 26 | (+) 934 | -0.009450 | | 3 2 2 2 | 4 2 1 1 | 8 26 | (-) 934 | 0.009878 | | 3 2 2 2 | 5 2 1 1 | 9 26 | (+) 935 | -0.010443 | | 3 2 2 2 | 5 2 1 1 | 9 26 | (-) 935 | 0.011870 | | 3 2 2 2 | 2 3 1 1 | 6 27 | (-) 946 | 0.034334 | | 3 2 2 2 | 3 3 1 1 | 7 27 | (-) 947 | 0.025402 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.036166 | | 3 2 2 2 | 5 3 1 1 | 9 27 | (-) 949 | -0.024499 | | 3 2 2 2 | 3 5 1 1 | 7 29 | (+) 975 | -0.012167 | | 3 2 2 2 | 4 5 1 1 | 8 29 | (+) 976 | 0.028389 | | 2 2 3 2 | 1 1 1 1 | 10 25 | (+) 922 | 0.012002 | | 2 2 3 2 | 1 1 1 1 | 10 25 | (-) 922 | -0.014185 | | 2 2 3 2 | 4 1 1 1 | 13 25 | (+) 925 | 0.008944 | | 2 2 3 2 | 4 1 1 1 | 13 25 | (-) 925 | -0.010242 | | 2 2 3 2 | 1 2 1 1 | 10 26 | (+) 936 | -0.022023 | | 2 2 3 2 | 1 2 1 1 | 10 26 | (-) 936 | 0.023362 | | 2 3 3 3 | 4 2 1 1 | 13 31 | (+) 1009 | 0.007689 | | 2 3 3 3 | 5 2 1 1 | 14 31 | (+) 1010 | -0.021199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.196615 Printed all double excitations greater than 0.007328 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 : -107.1507410987487390 Iter. 1: Coupled cluster CCSD energy : -107.1411524172764018 Iter. 2: Coupled cluster CCSD energy : -107.1436164062914855 Iter. 3: Coupled cluster CCSD energy : -107.1453026068485030 Iter. 4: Coupled cluster CCSD energy : -107.1451022337653995 Iter. 5: Coupled cluster CCSD energy : -107.1449811376940886 Iter. 6: Coupled cluster CCSD energy : -107.1449287117542610 Iter. 7: Coupled cluster CCSD energy : -107.1449065343326907 Iter. 8: Coupled cluster CCSD energy : -107.1449018454584916 Iter. 9: Coupled cluster CCSD energy : -107.1449034882787288 Iter. 10: Coupled cluster CCSD energy : -107.1449039985622989 Iter. 11: Coupled cluster CCSD energy : -107.1449045074590742 Iter. 12: Coupled cluster CCSD energy : -107.1449045018746489 CCSD energy converged to within 0.10D-07 is -107.144904501875 Final 2-norm of the CC vector function: 4.67922781D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9339065624 Total RSTAR energy: -107.1507410987 Total CCSD energy: -107.1449045019 +--------------------------------------------+ ! 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 0.2099916805 5.7141642991 2 0.2518125954 6.8521692812 3 0.2706223591 7.3640089885 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.934912821368698 @@ 1 2 -106.893091906515508 @@ 1 3 -106.874282142803239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2548 % Double Excitation Contribution : 4.7452 % ||T1||/||T2|| : 4.4804 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 | | 0.900163 | | 1 1 | 2 2 | 14 | | -0.330828 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.083442 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.069494 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.062684 | | 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.051629 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.062684 | | 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.051629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.195197 Printed all double excitations greater than 0.043567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2736 % Double Excitation Contribution : 4.7264 % ||T1||/||T2|| : 4.4897 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 | | -0.636373 | | 2 2 | 2 1 | 26 | | -0.248392 | | 3 3 | 1 1 | 30 | | 0.636373 | | 3 3 | 2 1 | 31 | | 0.248392 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.044859 | | 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.044859 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.049089 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.062392 | | 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | -0.047962 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.049089 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.062392 | | 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | 0.047962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195216 Printed all double excitations greater than 0.043481 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0261 % Double Excitation Contribution : 4.9739 % ||T1||/||T2|| : 4.3709 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 | | 0.660001 | | 3 3 | 1 1 | 30 | | 0.660001 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.044682 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.058895 | | 2 2 2 2 | 4 1 1 1 | 28 25 | 403 | 0.048928 | | 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.063189 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.045027 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.045027 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.044682 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.058895 | | 3 3 3 3 | 4 1 1 1 | 33 30 | 558 | 0.048928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.194963 Printed all double excitations greater than 0.044605 -------------------------- 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 0.2053178201 5.5869820882 2 0.2440144683 6.6399714495 3 0.2490022484 6.7756958507 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.939586681762890 @@ 1 2 -106.900890033583735 @@ 1 3 -106.895902253463589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3965 % Double Excitation Contribution (+/-): 0.4857 % / 1.1178 % ||T1||/||T2|| : 7.8336 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 | | 0.896723 | | 1 1 | 2 2 | 14 | | -0.351580 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.037062 | | 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | -0.034540 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.026770 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.031444 | | 2 1 2 1 | 4 1 1 2 | 28 13 | (-) 391 | 0.025819 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.026770 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.031444 | | 3 1 3 1 | 4 1 1 2 | 33 13 | (-) 541 | 0.025819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.198390 Printed all double excitations greater than 0.025326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5542 % Double Excitation Contribution (+/-): 0.5565 % / 0.8893 % ||T1||/||T2|| : 8.2562 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 | | 0.628907 | | 2 2 | 2 1 | 26 | | 0.268835 | | 3 3 | 1 1 | 30 | | 0.628907 | | 3 3 | 2 1 | 31 | | 0.268835 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.024281 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.026991 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.024281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.198549 Printed all double excitations greater than 0.024048 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4718 % Double Excitation Contribution (+/-): 0.3541 % / 1.1741 % ||T1||/||T2|| : 8.0273 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 | | 0.641411 | | 2 2 | 2 1 | 26 | | 0.260457 | | 3 3 | 1 1 | 30 | | -0.641411 | | 3 3 | 2 1 | 31 | | -0.260457 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.025328 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | -0.031606 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | -0.024911 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | -0.024911 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.025328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198466 Printed all double excitations greater than 0.024724 ******************************************************************************* -------------------------- 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 0.1923762023 5.2348227540 2 0.2691622937 7.3242785900 3 0.2783899860 7.5753768697 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.952528299561621 @@ 2 2 -106.875742208125729 @@ 2 3 -106.866514515858910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0187 % Double Excitation Contribution : 4.9813 % ||T1||/||T2|| : 4.3675 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 | | 0.899639 | | 1 2 | 2 1 | 12 | | -0.331149 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.054741 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.050578 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.080470 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.067714 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.066039 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.063496 | | 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.051952 | | 4 1 3 1 | 2 3 1 2 | 24 15 | 360 | -0.053768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.194955 Printed all double excitations greater than 0.044637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1948 % Double Excitation Contribution : 4.8052 % ||T1||/||T2|| : 4.4509 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 | | 0.893597 | | 2 1 | 2 2 | 7 | | 0.366817 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.049551 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.064101 | | 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.051545 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.061570 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.078304 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.068134 | | 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.050852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.195136 Printed all double excitations greater than 0.043842 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3092 % Double Excitation Contribution : 4.6908 % ||T1||/||T2|| : 4.5076 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 | | 0.297927 | | 1 2 | 2 1 | 12 | | 0.849325 | | 1 2 | 3 1 | 13 | | -0.334455 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | 0.055672 | | 2 1 1 1 | 5 5 2 2 | 10 17 | 394 | -0.051539 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.050892 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.075558 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.065855 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.056569 | | 4 1 3 1 | 1 5 1 2 | 23 17 | 407 | 0.050426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195253 Printed all double excitations greater than 0.043316 ******************************************************************************* -------------------------- 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 0.1901003427 5.1728934635 2 0.2666203175 7.2551078965 3 0.2732520392 7.4355662252 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.954804159179261 @@ 2 2 -106.878284184417780 @@ 2 3 -106.871652462659313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3604 % Double Excitation Contribution (+/-): 0.4217 % / 1.2179 % ||T1||/||T2|| : 7.7453 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 | | 0.901771 | | 1 2 | 2 1 | 12 | | -0.362025 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.025893 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.039661 | | 2 1 1 1 | 3 4 2 2 | 8 16 | (-) 368 | -0.033857 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | -0.032704 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.026699 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.032045 | | 1 1 2 1 | 3 4 1 2 | 13 16 | (-) 373 | -0.026120 | | 4 1 3 1 | 2 3 1 2 | 24 15 | (-) 360 | 0.026967 | | 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | -0.026661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198354 Printed all double excitations greater than 0.025609 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4521 % Double Excitation Contribution (+/-): 0.3952 % / 1.1528 % ||T1||/||T2|| : 7.9751 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 | | 0.888835 | | 2 1 | 2 2 | 7 | | 0.385252 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.030926 | | 2 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025404 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.025917 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.030828 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.038097 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | 0.034054 | | 1 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198446 Printed all double excitations greater than 0.024883 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4610 % Double Excitation Contribution (+/-): 0.3914 % / 1.1476 % ||T1||/||T2|| : 7.9985 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 | | 0.328027 | | 1 2 | 2 1 | 12 | | 0.831668 | | 1 2 | 3 1 | 13 | | -0.347388 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | -0.027656 | | 2 1 1 1 | 5 5 2 2 | 10 17 | (-) 394 | 0.025367 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.034242 | | 1 1 2 1 | 8 5 1 2 | 18 17 | (-) 402 | -0.031648 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.028068 | | 4 1 3 1 | 1 5 1 2 | 23 17 | (-) 407 | -0.024849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.198455 Printed all double excitations greater than 0.024812 ******************************************************************************* -------------------------- 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 0.1923762023 5.2348227540 2 0.2691622937 7.3242785900 3 0.2783899860 7.5753768697 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.952528299561621 @@ 3 2 -106.875742208125729 @@ 3 3 -106.866514515858910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0187 % Double Excitation Contribution : 4.9813 % ||T1||/||T2|| : 4.3675 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 | | 0.899639 | | 1 3 | 2 1 | 14 | | -0.331149 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.063496 | | 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.051952 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.054741 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.050578 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.080470 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.067714 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.066039 | | 1 1 3 1 | 8 6 1 2 | 20 18 | 428 | -0.053768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.194955 Printed all double excitations greater than 0.044637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1948 % Double Excitation Contribution : 4.8052 % ||T1||/||T2|| : 4.4509 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 | | 0.893597 | | 3 1 | 2 2 | 7 | | 0.366817 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.061570 | | 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.050852 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.049551 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.064101 | | 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.051545 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.078304 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.068134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.195136 Printed all double excitations greater than 0.043842 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3092 % Double Excitation Contribution : 4.6908 % ||T1||/||T2|| : 4.5076 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 | | 0.297927 | | 1 3 | 2 1 | 14 | | 0.849325 | | 1 3 | 3 1 | 15 | | -0.334455 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | 0.055672 | | 3 1 1 1 | 1 8 2 2 | 6 20 | 462 | -0.051539 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.056569 | | 1 1 3 1 | 2 8 1 2 | 14 20 | 470 | 0.050426 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.050892 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.075558 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.065855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195253 Printed all double excitations greater than 0.043316 ******************************************************************************* -------------------------- 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 0.1901003427 5.1728934635 2 0.2666203175 7.2551078965 3 0.2732520392 7.4355662252 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.954804159179261 @@ 3 2 -106.878284184417780 @@ 3 3 -106.871652462659313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3604 % Double Excitation Contribution (+/-): 0.4217 % / 1.2179 % ||T1||/||T2|| : 7.7453 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 | | 0.901771 | | 1 3 | 2 1 | 14 | | -0.362025 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.032045 | | 3 1 1 1 | 4 7 1 2 | 4 19 | (-) 436 | -0.026120 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.025893 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.039661 | | 3 1 1 1 | 4 7 2 2 | 9 19 | (-) 441 | -0.033857 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | -0.032704 | | 1 1 3 1 | 8 6 1 2 | 20 18 | (-) 428 | 0.026967 | | 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | -0.026661 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.026699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198354 Printed all double excitations greater than 0.025609 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4521 % Double Excitation Contribution (+/-): 0.3952 % / 1.1528 % ||T1||/||T2|| : 7.9751 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 | | 0.888835 | | 3 1 | 2 2 | 7 | | 0.385252 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.030828 | | 3 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.025364 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.030926 | | 4 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.025404 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.038097 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | 0.034054 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.025917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198446 Printed all double excitations greater than 0.024883 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4610 % Double Excitation Contribution (+/-): 0.3914 % / 1.1476 % ||T1||/||T2|| : 7.9985 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 | | 0.328027 | | 1 3 | 2 1 | 14 | | 0.831668 | | 1 3 | 3 1 | 15 | | -0.347388 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | -0.027656 | | 3 1 1 1 | 1 8 2 2 | 6 20 | (-) 462 | 0.025367 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.028068 | | 1 1 3 1 | 2 8 1 2 | 14 20 | (-) 470 | -0.024849 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.034242 | | 1 1 3 1 | 7 8 1 2 | 19 20 | (-) 475 | -0.031648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.198455 Printed all double excitations greater than 0.024812 ******************************************************************************* -------------------------- 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 0.2518120910 6.8521555558 2 0.2530466025 6.8857483239 3 0.3537606750 9.6263176446 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.893092410914861 @@ 4 2 -106.891857899364439 @@ 4 3 -106.791143826919694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9230 % Double Excitation Contribution : 5.0770 % ||T1||/||T2|| : 4.3239 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 | | 0.635204 | | 2 3 | 2 1 | 11 | | 0.247928 | | 3 2 | 1 1 | 5 | | 0.635204 | | 3 2 | 2 1 | 6 | | 0.247928 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.056384 | | 2 1 3 1 | 1 12 1 1 | 10 12 | 740 | 0.047486 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.045942 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.045942 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.056384 | | 4 2 1 2 | 1 1 2 1 | 3 25 | 915 | 0.047486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.194857 Printed all double excitations greater than 0.045065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1924 % Double Excitation Contribution : 4.8076 % ||T1||/||T2|| : 4.4498 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 | | -0.636494 | | 2 3 | 2 1 | 11 | | -0.247544 | | 3 2 | 1 1 | 5 | | 0.636495 | | 3 2 | 2 1 | 6 | | 0.247544 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.055522 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | 0.044920 | | 2 1 3 1 | 1 12 1 1 | 10 12 | 740 | 0.047311 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.045713 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.044920 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.045713 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.055522 | | 4 2 1 2 | 1 1 2 1 | 3 25 | 915 | -0.047311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195133 Printed all double excitations greater than 0.043852 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0787 % Double Excitation Contribution : 4.9213 % ||T1||/||T2|| : 4.3954 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 | | -0.261497 | | 2 3 | 2 1 | 11 | | 0.631320 | | 3 2 | 1 1 | 5 | | -0.261487 | | 3 2 | 2 1 | 6 | | 0.631295 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 2 2 2 | 4 14 | 762 | 0.046302 | | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.056376 | | 4 1 1 1 | 2 3 1 2 | 2 15 | 774 | 0.046799 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.046244 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.046246 | | 3 2 2 2 | 2 2 1 1 | 6 26 | 932 | 0.046304 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.056379 | | 3 2 2 2 | 5 3 1 1 | 9 27 | 949 | 0.046801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195017 Printed all double excitations greater than 0.044368 ******************************************************************************* -------------------------- 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 0.2489975934 6.7755691815 2 0.2525665944 6.8726866384 3 0.3528766335 9.6022616523 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.895906908471062 @@ 4 2 -106.892337907489193 @@ 4 3 -106.792027868396787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4717 % Double Excitation Contribution (+/-): 0.3541 % / 1.1742 % ||T1||/||T2|| : 8.0271 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 | | 0.641405 | | 2 3 | 2 1 | 11 | | 0.260467 | | 3 2 | 1 1 | 5 | | 0.641405 | | 3 2 | 2 1 | 6 | | 0.260467 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.027842 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.027842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198466 Printed all double excitations greater than 0.024725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3957 % Double Excitation Contribution (+/-): 0.3628 % / 1.2415 % ||T1||/||T2|| : 7.8315 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 | | 0.646665 | | 2 3 | 2 1 | 11 | | 0.252249 | | 3 2 | 1 1 | 5 | | -0.646665 | | 3 2 | 2 1 | 6 | | -0.252249 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.028559 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.028559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198389 Printed all double excitations greater than 0.025332 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3509 % Double Excitation Contribution (+/-): 0.4214 % / 1.2277 % ||T1||/||T2|| : 7.7227 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 | | -0.276551 | | 2 3 | 2 1 | 11 | | 0.636144 | | 3 2 | 1 1 | 5 | | -0.276555 | | 3 2 | 2 1 | 6 | | 0.636153 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.027755 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.027754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.025683 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 : -107.1449045018746489 Iter. 1: Coupled cluster CC3 energy : -107.1494711591491722 Iter. 2: Coupled cluster CC3 energy : -107.1488534412988258 Iter. 3: Coupled cluster CC3 energy : -107.1490356603831628 Iter. 4: Coupled cluster CC3 energy : -107.1491156233580426 Iter. 5: Coupled cluster CC3 energy : -107.1491399664398898 Iter. 6: Coupled cluster CC3 energy : -107.1491386004608728 Iter. 7: Coupled cluster CC3 energy : -107.1491379599146114 Iter. 8: Coupled cluster CC3 energy : -107.1491379929200747 Iter. 9: Coupled cluster CC3 energy : -107.1491379168078879 Iter. 10: Coupled cluster CC3 energy : -107.1491380167012437 Iter. 11: Coupled cluster CC3 energy : -107.1491380333112744 Iter. 12: Coupled cluster CC3 energy : -107.1491380154851498 Iter. 13: Coupled cluster CC3 energy : -107.1491380144741328 CC3 energy converged to within 0.10D-07 is -107.149138014474 Final 2-norm of the CC vector function: 2.15557186D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9339065624 Total RSTAR energy: -107.1449045019 Total CC3 energy: -107.1491380145 +--------------------------------------------+ ! 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= 0.270622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2046749949 5.5694899251 2 0.2505762653 6.8185270291 3 0.2627618621 7.1501139841 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.944463019547698 @@ 1 2 -106.898561749170256 @@ 1 3 -106.886376152420056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4956 % Double Excitation Contribution : 10.5044 % ||T1||/||T2|| : 2.9189 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 | | 0.876653 | | 1 1 | 2 2 | 14 | | -0.310594 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.131448 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.068318 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.094514 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.079132 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.102255 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.094514 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.079132 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.102255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.189204 Printed all double excitations greater than 0.064821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2123 % Double Excitation Contribution : 8.7877 % ||T1||/||T2|| : 3.2217 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 | | -0.620848 | | 2 2 | 2 1 | 26 | | -0.247878 | | 3 3 | 1 1 | 30 | | 0.620848 | | 3 3 | 2 1 | 31 | | 0.247878 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.073445 | | 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.073445 | | 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | 0.065573 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.080627 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.085581 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.062388 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.062388 | | 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.065573 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.080627 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.085581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.191010 Printed all double excitations greater than 0.059288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3044 % Double Excitation Contribution : 11.6956 % ||T1||/||T2|| : 2.7478 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 | | 0.631630 | | 2 2 | 2 1 | 26 | | 0.190199 | | 3 3 | 1 1 | 30 | | 0.631630 | | 3 3 | 2 1 | 31 | | 0.190199 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | 0.072817 | | 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.072817 | | 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.070109 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.080230 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.084439 | | 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.133368 | | 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | -0.074492 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.072798 | | 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | -0.074492 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.072798 | | 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.070109 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.080230 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.084439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.187941 Printed all double excitations greater than 0.068398 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= 0.262762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204736 5.571148 2 0.250606 6.819341 3 0.262842 7.152287 Converged root to diff. -0.000080 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.886296305926777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5492 % Double Excitation Contribution : 10.4508 % ||T1||/||T2|| : 2.9272 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 | | 0.876910 | | 1 1 | 2 2 | 14 | | -0.310676 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.131129 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.068352 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.094053 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.078826 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.102008 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.094053 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.078826 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.102008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.189261 Printed all double excitations greater than 0.064655 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2422 % Double Excitation Contribution : 8.7578 % ||T1||/||T2|| : 3.2278 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 | | -0.620932 | | 2 2 | 2 1 | 26 | | -0.247955 | | 3 3 | 1 1 | 30 | | 0.620932 | | 3 3 | 2 1 | 31 | | 0.247955 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.073267 | | 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.073267 | | 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | 0.065376 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.080424 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.085459 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.062251 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.062251 | | 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.065376 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.080424 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.085459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.191042 Printed all double excitations greater than 0.059187 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3675 % Double Excitation Contribution : 11.6325 % ||T1||/||T2|| : 2.7562 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 | | 0.631856 | | 2 2 | 2 1 | 26 | | 0.190243 | | 3 3 | 1 1 | 30 | | 0.631856 | | 3 3 | 2 1 | 31 | | 0.190243 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | 0.072589 | | 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.072589 | | 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | -0.069859 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | -0.079975 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | -0.084286 | | 3 2 3 2 | 1 1 1 1 | 30 25 | 460 | -0.132766 | | 3 2 3 2 | 2 1 1 1 | 31 25 | 490 | -0.074194 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | -0.072625 | | 3 2 3 2 | 1 2 1 1 | 30 26 | 461 | -0.074194 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.072625 | | 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.069859 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.079975 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.084286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.188008 Printed all double excitations greater than 0.068213 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= 0.250606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204839 5.573954 2 0.250651 6.820551 Converged root to diff. -0.000044 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.898487372966272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6294 % Double Excitation Contribution : 10.3706 % ||T1||/||T2|| : 2.9398 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 | | 0.877288 | | 1 1 | 2 2 | 14 | | -0.310882 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.130655 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.068413 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.093370 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.078351 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.101626 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.093370 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.078351 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.101626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.189346 Printed all double excitations greater than 0.064407 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2873 % Double Excitation Contribution : 8.7127 % ||T1||/||T2|| : 3.2369 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 | | -0.621084 | | 2 2 | 2 1 | 26 | | -0.248020 | | 3 3 | 1 1 | 30 | | 0.621084 | | 3 3 | 2 1 | 31 | | 0.248020 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | 316 | -0.072992 | | 3 1 3 1 | 1 4 1 2 | 30 16 | 451 | 0.072992 | | 2 2 2 2 | 1 1 1 1 | 25 25 | 325 | 0.065080 | | 2 2 2 2 | 2 1 1 1 | 26 25 | 350 | 0.080121 | | 2 2 2 2 | 3 1 1 1 | 27 25 | 376 | 0.085274 | | 3 2 3 2 | 3 1 1 1 | 32 25 | 521 | 0.062054 | | 3 2 3 2 | 1 3 1 1 | 30 27 | 462 | -0.062054 | | 3 3 3 3 | 1 1 1 1 | 30 30 | 465 | -0.065080 | | 3 3 3 3 | 2 1 1 1 | 31 30 | 495 | -0.080121 | | 3 3 3 3 | 3 1 1 1 | 32 30 | 526 | -0.085274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.191089 Printed all double excitations greater than 0.059034 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.204839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.205187 5.583434 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.205187 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.205186 5.583392 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.943952125237217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9151 % Double Excitation Contribution : 10.0849 % ||T1||/||T2|| : 2.9859 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 | | 0.878384 | | 1 1 | 2 2 | 14 | | -0.312149 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | 0.128906 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | -0.068576 | | 2 1 2 1 | 1 1 1 2 | 25 13 | 313 | -0.090878 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | -0.076643 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | -0.100233 | | 3 1 3 1 | 1 1 1 2 | 30 13 | 448 | -0.090878 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | -0.076643 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | -0.100233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.189647 Printed all double excitations greater than 0.063514 -------------------------- 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= 0.249002 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2020143050 5.4970888700 2 0.2448891744 6.6637734133 3 0.2490150228 6.7760434599 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.947123709447823 @@ 1 2 -106.904248840080072 @@ 1 3 -106.900122991659529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0136 % Double Excitation Contribution (+/-): 1.5189 % / 2.4675 % ||T1||/||T2|| : 4.9077 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 | | 0.894235 | | 1 1 | 2 2 | 14 | | -0.335669 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.059252 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.046265 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.046723 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.047347 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.051549 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.046265 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.046723 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.047347 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.051549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.195973 Printed all double excitations greater than 0.039932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9737 % Double Excitation Contribution (+/-): 1.4797 % / 1.5466 % ||T1||/||T2|| : 5.6607 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 | | 0.626195 | | 2 2 | 2 1 | 26 | | 0.268867 | | 3 3 | 1 1 | 30 | | 0.626195 | | 3 3 | 2 1 | 31 | | 0.268867 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | (-) 316 | -0.035754 | | 3 1 3 1 | 1 4 1 2 | 30 16 | (-) 451 | -0.035754 | | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.034906 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.058399 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.035329 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.035329 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.034906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.196950 Printed all double excitations greater than 0.034793 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8238 % Double Excitation Contribution (+/-): 0.7803 % / 2.3959 % ||T1||/||T2|| : 5.5212 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 | | 0.635410 | | 2 2 | 2 1 | 26 | | 0.260790 | | 3 3 | 1 1 | 30 | | -0.635410 | | 3 3 | 2 1 | 31 | | -0.260790 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | (-) 316 | -0.037276 | | 3 1 3 1 | 1 4 1 2 | 30 16 | (-) 451 | 0.037276 | | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.036278 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | -0.062403 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | -0.037814 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | -0.037803 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | -0.037814 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | -0.037803 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.036278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196798 Printed all double excitations greater than 0.035644 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= 0.249015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202014 5.497092 2 0.244889 6.663776 3 0.249015 6.776046 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.900122887182675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0136 % Double Excitation Contribution (+/-): 1.5189 % / 2.4675 % ||T1||/||T2|| : 4.9077 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 | | 0.894235 | | 1 1 | 2 2 | 14 | | -0.335669 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.059252 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.046265 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.046723 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.047347 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.051549 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.046265 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.046723 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.047347 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.051549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.195973 Printed all double excitations greater than 0.039932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9737 % Double Excitation Contribution (+/-): 1.4797 % / 1.5466 % ||T1||/||T2|| : 5.6607 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 | | 0.626195 | | 2 2 | 2 1 | 26 | | 0.268867 | | 3 3 | 1 1 | 30 | | 0.626195 | | 3 3 | 2 1 | 31 | | 0.268867 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | (-) 316 | -0.035754 | | 3 1 3 1 | 1 4 1 2 | 30 16 | (-) 451 | -0.035754 | | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.034906 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.058399 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.035329 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.035329 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.034906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.196950 Printed all double excitations greater than 0.034793 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8238 % Double Excitation Contribution (+/-): 0.7803 % / 2.3959 % ||T1||/||T2|| : 5.5212 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 | | 0.635410 | | 2 2 | 2 1 | 26 | | 0.260790 | | 3 3 | 1 1 | 30 | | -0.635410 | | 3 3 | 2 1 | 31 | | -0.260790 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | (-) 316 | -0.037276 | | 3 1 3 1 | 1 4 1 2 | 30 16 | (-) 451 | 0.037276 | | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.036278 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (-) 460 | -0.062403 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (-) 490 | -0.037814 | | 3 2 3 2 | 3 1 1 1 | 32 25 | (-) 521 | -0.037803 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (-) 461 | -0.037814 | | 3 2 3 2 | 1 3 1 1 | 30 27 | (-) 462 | -0.037803 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | 0.036278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196798 Printed all double excitations greater than 0.035644 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= 0.244889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202050 5.498050 2 0.244904 6.664169 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.904234288027510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0251 % Double Excitation Contribution (+/-): 1.5140 % / 2.4609 % ||T1||/||T2|| : 4.9151 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 | | 0.894295 | | 1 1 | 2 2 | 14 | | -0.335667 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.059162 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.046155 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.046612 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.047284 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.051486 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.046155 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.046612 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.047284 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.051486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.195985 Printed all double excitations greater than 0.039874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9801 % Double Excitation Contribution (+/-): 1.4759 % / 1.5440 % ||T1||/||T2|| : 5.6669 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 | | 0.626223 | | 2 2 | 2 1 | 26 | | 0.268854 | | 3 3 | 1 1 | 30 | | 0.626223 | | 3 3 | 2 1 | 31 | | 0.268854 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 2 | 25 16 | (-) 316 | -0.035708 | | 3 1 3 1 | 1 4 1 2 | 30 16 | (-) 451 | -0.035708 | | 2 2 2 2 | 3 1 1 1 | 27 25 | (-) 376 | -0.034870 | | 3 2 3 2 | 1 1 1 1 | 30 25 | (+) 460 | -0.058284 | | 3 2 3 2 | 2 1 1 1 | 31 25 | (+) 490 | -0.035273 | | 3 2 3 2 | 1 2 1 1 | 30 26 | (+) 461 | -0.035273 | | 3 3 3 3 | 3 1 1 1 | 32 30 | (-) 526 | -0.034870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.196957 Printed all double excitations greater than 0.034756 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202289 5.504560 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202291 5.504620 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 -106.946846928220907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1447 % Double Excitation Contribution (+/-): 1.4570 % / 2.3983 % ||T1||/||T2|| : 4.9939 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 | | 0.894570 | | 1 1 | 2 2 | 14 | | -0.336380 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | 0.058392 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (+) 313 | -0.044864 | | 2 1 2 1 | 1 1 1 2 | 25 13 | (-) 313 | -0.045486 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | -0.046560 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | -0.050815 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (+) 448 | -0.044864 | | 3 1 3 1 | 1 1 1 2 | 30 13 | (-) 448 | -0.045486 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | -0.046560 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | -0.050815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.196107 Printed all double excitations greater than 0.039270 ******************************************************************************* -------------------------- 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= 0.278390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1882595131 5.1228019415 2 0.2672458037 7.2721282431 3 0.2782427744 7.5713710371 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.960878501397417 @@ 2 2 -106.881892210768825 @@ 2 3 -106.870895240099912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4016 % Double Excitation Contribution : 10.5984 % ||T1||/||T2|| : 2.9044 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 | | 0.874219 | | 1 2 | 2 1 | 12 | | -0.314051 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.099611 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.086099 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.116936 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.066486 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.094637 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.112922 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.079967 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.102493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.189105 Printed all double excitations greater than 0.065111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4750 % Double Excitation Contribution : 9.5250 % ||T1||/||T2|| : 3.0820 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 | | 0.868410 | | 2 1 | 2 2 | 7 | | 0.364757 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.090907 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.073927 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.097085 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.087353 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.071906 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.095149 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.116499 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.067502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.190237 Printed all double excitations greater than 0.061725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7221 % Double Excitation Contribution : 9.2779 % ||T1||/||T2|| : 3.1270 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 | | 0.277661 | | 1 2 | 2 1 | 12 | | 0.832468 | | 1 2 | 3 1 | 13 | | -0.323224 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | 0.091716 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.089144 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.072938 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.105074 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.065160 | | 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.080401 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.065108 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.086825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.190496 Printed all double excitations greater than 0.060919 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= 0.278243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188260 5.122829 2 0.267246 7.272144 3 0.278243 7.571382 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.870894843015492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4016 % Double Excitation Contribution : 10.5984 % ||T1||/||T2|| : 2.9044 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 | | 0.874218 | | 1 2 | 2 1 | 12 | | -0.314053 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.099611 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.086099 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.116936 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.066486 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.094637 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.112922 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.079967 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.102493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.189105 Printed all double excitations greater than 0.065111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4750 % Double Excitation Contribution : 9.5250 % ||T1||/||T2|| : 3.0820 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 | | 0.868410 | | 2 1 | 2 2 | 7 | | 0.364757 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.090907 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.073927 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.097085 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.087353 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.071906 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.095149 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.116499 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.067502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.190237 Printed all double excitations greater than 0.061725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7221 % Double Excitation Contribution : 9.2779 % ||T1||/||T2|| : 3.1270 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 | | 0.277662 | | 1 2 | 2 1 | 12 | | 0.832467 | | 1 2 | 3 1 | 13 | | -0.323225 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | 390 | 0.091716 | | 1 1 2 1 | 5 5 1 2 | 15 17 | 399 | -0.089144 | | 1 1 2 1 | 6 5 1 2 | 16 17 | 400 | -0.072938 | | 1 1 2 1 | 7 5 1 2 | 17 17 | 401 | -0.105074 | | 1 1 2 1 | 8 5 1 2 | 18 17 | 402 | 0.065159 | | 1 1 2 1 | 10 5 1 2 | 20 17 | 404 | -0.080401 | | 1 1 2 1 | 11 5 1 2 | 21 17 | 405 | -0.065108 | | 1 1 2 1 | 12 5 1 2 | 22 17 | 406 | -0.086825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.190496 Printed all double excitations greater than 0.060919 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= 0.267246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188334 5.124825 2 0.267292 7.273393 Converged root to diff. -0.000046 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.881845743738722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4699 % Double Excitation Contribution : 10.5301 % ||T1||/||T2|| : 2.9149 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 | | 0.874561 | | 1 2 | 2 1 | 12 | | -0.314165 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.099119 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.085750 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.116634 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.066532 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.094037 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.112477 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.079552 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.102162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.189177 Printed all double excitations greater than 0.064900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5274 % Double Excitation Contribution : 9.4726 % ||T1||/||T2|| : 3.0914 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 | | 0.868667 | | 2 1 | 2 2 | 7 | | 0.364854 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.090469 | | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.073602 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.096820 | | 2 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.086866 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.071565 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.094879 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | 0.116175 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | -0.067526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.190292 Printed all double excitations greater than 0.061555 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.188334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188835 5.138457 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.188835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188832 5.138391 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.960305616840088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9114 % Double Excitation Contribution : 10.0886 % ||T1||/||T2|| : 2.9853 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 | | 0.876512 | | 1 2 | 2 1 | 12 | | -0.315595 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | 365 | -0.095908 | | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | -0.083492 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | -0.114650 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.066775 | | 2 1 1 1 | 5 4 2 2 | 10 16 | 370 | -0.090048 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | 0.109538 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | -0.076763 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | -0.099878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.189643 Printed all double excitations greater than 0.063525 ******************************************************************************* -------------------------- 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= 0.273252 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1870483575 5.0898447231 2 0.2657251436 7.2307489755 3 0.2737082372 7.4479800041 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.962089656925329 @@ 2 2 -106.883412870919614 @@ 2 3 -106.875429777265296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0744 % Double Excitation Contribution (+/-): 1.1871 % / 2.7385 % ||T1||/||T2|| : 4.9471 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 | | 0.896661 | | 1 2 | 2 1 | 12 | | -0.344374 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.049938 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.043133 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.059144 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.045996 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.048379 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | -0.057366 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.040957 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.047370 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.052489 | | 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | -0.050529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.196035 Printed all double excitations greater than 0.039626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6078 % Double Excitation Contribution (+/-): 0.9965 % / 2.3956 % ||T1||/||T2|| : 5.3366 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 | | 0.884186 | | 2 1 | 2 2 | 7 | | 0.386492 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.042417 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.040451 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.048269 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.042298 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.044213 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.043840 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.048333 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.058685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196579 Printed all double excitations greater than 0.036836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6240 % Double Excitation Contribution (+/-): 1.0256 % / 2.3504 % ||T1||/||T2|| : 5.3499 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 | | 0.304917 | | 1 2 | 2 1 | 12 | | 0.834452 | | 1 2 | 3 1 | 13 | | -0.341664 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | -0.046217 | | 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.041590 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.049344 | | 1 1 2 1 | 10 5 1 2 | 20 17 | (-) 404 | 0.040348 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.043743 | | 4 1 3 1 | 2 7 1 2 | 24 19 | (+) 456 | -0.040164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.196595 Printed all double excitations greater than 0.036748 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= 0.273708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187053 5.089962 2 0.265729 7.230855 3 0.273712 7.448090 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.875425734074511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0744 % Double Excitation Contribution (+/-): 1.1871 % / 2.7385 % ||T1||/||T2|| : 4.9471 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 | | 0.896660 | | 1 2 | 2 1 | 12 | | -0.344375 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.049938 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.043133 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.059144 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.045996 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.048379 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | -0.057366 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.040957 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.047370 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.052489 | | 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | -0.050529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.196035 Printed all double excitations greater than 0.039626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6078 % Double Excitation Contribution (+/-): 0.9965 % / 2.3956 % ||T1||/||T2|| : 5.3366 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 | | 0.884186 | | 2 1 | 2 2 | 7 | | 0.386492 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.042417 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.040451 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.048269 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.042298 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.044213 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.043840 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.048333 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.058685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196579 Printed all double excitations greater than 0.036836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6240 % Double Excitation Contribution (+/-): 1.0256 % / 2.3504 % ||T1||/||T2|| : 5.3499 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 | | 0.304920 | | 1 2 | 2 1 | 12 | | 0.834451 | | 1 2 | 3 1 | 13 | | -0.341664 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 2 2 | 6 17 | (-) 390 | -0.046217 | | 1 1 2 1 | 5 5 1 2 | 15 17 | (-) 399 | 0.041590 | | 1 1 2 1 | 7 5 1 2 | 17 17 | (-) 401 | 0.049344 | | 1 1 2 1 | 10 5 1 2 | 20 17 | (-) 404 | 0.040348 | | 1 1 2 1 | 12 5 1 2 | 22 17 | (-) 406 | 0.043743 | | 4 1 3 1 | 2 7 1 2 | 24 19 | (+) 456 | -0.040164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.196595 Printed all double excitations greater than 0.036748 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= 0.265729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187093 5.091060 2 0.265753 7.231495 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.883385460555203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0949 % Double Excitation Contribution (+/-): 1.1798 % / 2.7253 % ||T1||/||T2|| : 4.9606 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 | | 0.896752 | | 1 2 | 2 1 | 12 | | -0.344423 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.049751 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.042997 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.059034 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.045759 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.048164 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | -0.057204 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.040807 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.047243 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.052366 | | 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | -0.050362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.196056 Printed all double excitations greater than 0.039523 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6229 % Double Excitation Contribution (+/-): 0.9914 % / 2.3857 % ||T1||/||T2|| : 5.3489 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 | | 0.884297 | | 2 1 | 2 2 | 7 | | 0.386419 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.042244 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | -0.040352 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.048177 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (+) 200 | -0.042114 | | 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.044044 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.043740 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.048237 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | -0.058568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196594 Printed all double excitations greater than 0.036754 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187535 5.103084 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187539 5.103192 Converged root to diff. -0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.961599171080735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2912 % Double Excitation Contribution (+/-): 1.1097 % / 2.5991 % ||T1||/||T2|| : 5.0954 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 | | 0.897304 | | 1 2 | 2 1 | 12 | | -0.345620 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 4 1 2 | 5 16 | (-) 365 | 0.047934 | | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | 0.041686 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | 0.057937 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (+) 370 | -0.043441 | | 2 1 1 1 | 5 4 2 2 | 10 16 | (-) 370 | 0.046121 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | -0.055596 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | 0.039374 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | -0.045943 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | 0.051154 | | 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | -0.048765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196256 Printed all double excitations greater than 0.038516 ******************************************************************************* -------------------------- 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= 0.278390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1882595131 5.1228019415 2 0.2672458037 7.2721282431 3 0.2782427744 7.5713710371 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.960878501397417 @@ 3 2 -106.881892210768825 @@ 3 3 -106.870895240099912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4016 % Double Excitation Contribution : 10.5984 % ||T1||/||T2|| : 2.9044 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 | | 0.874219 | | 1 3 | 2 1 | 14 | | -0.314051 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.094637 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.079967 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.102493 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.099611 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.086099 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.116936 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.066486 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.112922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.189105 Printed all double excitations greater than 0.065111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4750 % Double Excitation Contribution : 9.5250 % ||T1||/||T2|| : 3.0820 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 | | 0.868410 | | 3 1 | 2 2 | 7 | | 0.364757 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.087353 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.071906 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.095149 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.090907 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.073927 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.097085 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.116499 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.067502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.190237 Printed all double excitations greater than 0.061725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7221 % Double Excitation Contribution : 9.2779 % ||T1||/||T2|| : 3.1270 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 | | 0.277661 | | 1 3 | 2 1 | 14 | | 0.832468 | | 1 3 | 3 1 | 15 | | -0.323224 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | 0.091716 | | 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.080401 | | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.065108 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.086825 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.089144 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.072938 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.105074 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.065160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.190496 Printed all double excitations greater than 0.060919 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= 0.278243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188260 5.122829 2 0.267246 7.272144 3 0.278243 7.571382 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.870894843015492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4016 % Double Excitation Contribution : 10.5984 % ||T1||/||T2|| : 2.9044 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 | | 0.874218 | | 1 3 | 2 1 | 14 | | -0.314053 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.094637 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.079967 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.102493 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.099611 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.086099 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.116936 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.066486 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.112922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.189105 Printed all double excitations greater than 0.065111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4750 % Double Excitation Contribution : 9.5250 % ||T1||/||T2|| : 3.0820 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 | | 0.868410 | | 3 1 | 2 2 | 7 | | 0.364757 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.087353 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.071906 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.095149 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.090907 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.073927 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.097085 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.116499 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.067502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.190237 Printed all double excitations greater than 0.061725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7221 % Double Excitation Contribution : 9.2779 % ||T1||/||T2|| : 3.1270 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 | | 0.277662 | | 1 3 | 2 1 | 14 | | 0.832467 | | 1 3 | 3 1 | 15 | | -0.323225 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | 458 | 0.091716 | | 4 1 2 1 | 1 8 1 2 | 11 20 | 467 | -0.080401 | | 4 1 2 1 | 2 8 1 2 | 12 20 | 468 | -0.065108 | | 1 1 3 1 | 1 8 1 2 | 13 20 | 469 | -0.086825 | | 1 1 3 1 | 4 8 1 2 | 16 20 | 472 | -0.089144 | | 1 1 3 1 | 5 8 1 2 | 17 20 | 473 | -0.072938 | | 1 1 3 1 | 6 8 1 2 | 18 20 | 474 | -0.105074 | | 1 1 3 1 | 7 8 1 2 | 19 20 | 475 | 0.065159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.190496 Printed all double excitations greater than 0.060919 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= 0.267246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188334 5.124825 2 0.267292 7.273393 Converged root to diff. -0.000046 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.881845743738722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4699 % Double Excitation Contribution : 10.5301 % ||T1||/||T2|| : 2.9149 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 | | 0.874561 | | 1 3 | 2 1 | 14 | | -0.314165 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.094037 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.079552 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.102162 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.099119 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.085750 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.116634 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.066532 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.112477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.189177 Printed all double excitations greater than 0.064900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5274 % Double Excitation Contribution : 9.4726 % ||T1||/||T2|| : 3.0914 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 | | 0.868667 | | 3 1 | 2 2 | 7 | | 0.364854 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 195 | -0.086866 | | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | -0.071565 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | -0.094879 | | 3 1 1 1 | 3 9 2 1 | 8 9 | 200 | -0.090469 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | -0.073602 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | -0.096820 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | 0.116175 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | -0.067526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.190292 Printed all double excitations greater than 0.061555 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.188334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188835 5.138457 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.188835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188832 5.138391 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.960305616840088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9114 % Double Excitation Contribution : 10.0886 % ||T1||/||T2|| : 2.9853 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 | | 0.876512 | | 1 3 | 2 1 | 14 | | -0.315595 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | 433 | -0.090048 | | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | -0.076763 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | -0.099878 | | 3 1 1 1 | 1 7 2 2 | 6 19 | 438 | -0.095908 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | -0.083492 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | -0.114650 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.066775 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | 0.109538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.189643 Printed all double excitations greater than 0.063525 ******************************************************************************* -------------------------- 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= 0.273252 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1870483575 5.0898447231 2 0.2657251436 7.2307489755 3 0.2737082372 7.4479800041 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.962089656925329 @@ 3 2 -106.883412870919614 @@ 3 3 -106.875429777265296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0744 % Double Excitation Contribution (+/-): 1.1871 % / 2.7385 % ||T1||/||T2|| : 4.9471 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 | | 0.896661 | | 1 3 | 2 1 | 14 | | -0.344374 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.048379 | | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.040957 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.052489 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.049938 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.043133 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.059144 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | -0.057366 | | 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | -0.050529 | | 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.045996 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.047370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.196035 Printed all double excitations greater than 0.039626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6078 % Double Excitation Contribution (+/-): 0.9965 % / 2.3956 % ||T1||/||T2|| : 5.3366 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 | | 0.884186 | | 3 1 | 2 2 | 7 | | 0.386492 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.044213 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.048333 | | 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.042417 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.040451 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.048269 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.058685 | | 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.042298 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.043840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196579 Printed all double excitations greater than 0.036836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6240 % Double Excitation Contribution (+/-): 1.0256 % / 2.3504 % ||T1||/||T2|| : 5.3499 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 | | 0.304917 | | 1 3 | 2 1 | 14 | | 0.834452 | | 1 3 | 3 1 | 15 | | -0.341664 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | -0.046217 | | 4 1 2 1 | 1 8 1 2 | 11 20 | (-) 467 | 0.040348 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.043743 | | 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.041590 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.049344 | | 1 1 3 1 | 8 10 1 2 | 20 22 | (+) 524 | -0.040164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.196595 Printed all double excitations greater than 0.036748 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= 0.273708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187053 5.089962 2 0.265729 7.230855 3 0.273712 7.448090 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.875425734074511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0744 % Double Excitation Contribution (+/-): 1.1871 % / 2.7385 % ||T1||/||T2|| : 4.9471 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 | | 0.896660 | | 1 3 | 2 1 | 14 | | -0.344375 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.048379 | | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.040957 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.052489 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.049938 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.043133 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.059144 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | -0.057366 | | 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | -0.050529 | | 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.045996 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.047370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.196035 Printed all double excitations greater than 0.039626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6078 % Double Excitation Contribution (+/-): 0.9965 % / 2.3956 % ||T1||/||T2|| : 5.3366 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 | | 0.884186 | | 3 1 | 2 2 | 7 | | 0.386492 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.044213 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.048333 | | 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.042417 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.040451 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.048269 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.058685 | | 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.042298 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.043840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196579 Printed all double excitations greater than 0.036836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6240 % Double Excitation Contribution (+/-): 1.0256 % / 2.3504 % ||T1||/||T2|| : 5.3499 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 | | 0.304920 | | 1 3 | 2 1 | 14 | | 0.834451 | | 1 3 | 3 1 | 15 | | -0.341664 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 8 1 2 | 2 20 | (-) 458 | -0.046217 | | 4 1 2 1 | 1 8 1 2 | 11 20 | (-) 467 | 0.040348 | | 1 1 3 1 | 1 8 1 2 | 13 20 | (-) 469 | 0.043743 | | 1 1 3 1 | 4 8 1 2 | 16 20 | (-) 472 | 0.041590 | | 1 1 3 1 | 6 8 1 2 | 18 20 | (-) 474 | 0.049344 | | 1 1 3 1 | 8 10 1 2 | 20 22 | (+) 524 | -0.040164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.196595 Printed all double excitations greater than 0.036748 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= 0.265729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187093 5.091060 2 0.265753 7.231495 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.883385460555203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0949 % Double Excitation Contribution (+/-): 1.1798 % / 2.7253 % ||T1||/||T2|| : 4.9606 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 | | 0.896752 | | 1 3 | 2 1 | 14 | | -0.344423 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.048164 | | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.040807 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.052366 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.049751 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.042997 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.059034 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | -0.057204 | | 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | -0.050362 | | 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.045759 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.047243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.196056 Printed all double excitations greater than 0.039523 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6229 % Double Excitation Contribution (+/-): 0.9914 % / 2.3857 % ||T1||/||T2|| : 5.3489 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 | | 0.884297 | | 3 1 | 2 2 | 7 | | 0.386419 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 195 | 0.044044 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | 0.048237 | | 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 200 | 0.042244 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | -0.040352 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | 0.048177 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | -0.058568 | | 4 2 1 1 | 2 3 2 2 | 4 8 | (+) 918 | 0.042114 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | 0.043740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196594 Printed all double excitations greater than 0.036754 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187535 5.103084 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187539 5.103192 Converged root to diff. -0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.961599171080735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2912 % Double Excitation Contribution (+/-): 1.1097 % / 2.5991 % ||T1||/||T2|| : 5.0954 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 | | 0.897304 | | 1 3 | 2 1 | 14 | | -0.345620 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 7 1 2 | 1 19 | (-) 433 | 0.046121 | | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | 0.039374 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | 0.051154 | | 3 1 1 1 | 1 7 2 2 | 6 19 | (-) 438 | 0.047934 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | 0.041686 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | 0.057937 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | -0.055596 | | 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | -0.048765 | | 4 1 1 2 | 1 7 2 1 | 3 17 | (+) 1043 | 0.043441 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | 0.045943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196256 Printed all double excitations greater than 0.038516 ******************************************************************************* -------------------------- 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= 0.353761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2502307218 6.8091243123 2 0.2517643248 6.8508557725 3 0.3510932676 9.5537337984 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.898907292664134 @@ 4 2 -106.897373689674353 @@ 4 3 -106.798044746867902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9203 % Double Excitation Contribution : 10.0797 % ||T1||/||T2|| : 2.9868 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 | | 0.616317 | | 2 3 | 2 1 | 11 | | 0.246438 | | 3 2 | 1 1 | 5 | | 0.616317 | | 3 2 | 2 1 | 6 | | 0.246438 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.068374 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.079584 | | 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.066518 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | 0.075105 | | 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.066518 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.070385 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | 0.075105 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.070385 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.068374 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.079584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.189653 Printed all double excitations greater than 0.063497 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1158 % Double Excitation Contribution : 9.8842 % ||T1||/||T2|| : 3.0195 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 | | -0.617823 | | 2 3 | 2 1 | 11 | | -0.245093 | | 3 2 | 1 1 | 5 | | 0.617824 | | 3 2 | 2 1 | 6 | | 0.245094 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.066670 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.079108 | | 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | 0.066670 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | 0.075135 | | 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.066670 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.070542 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.075135 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.070542 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | 0.066670 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.079108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.189859 Printed all double excitations greater than 0.062878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9887 % Double Excitation Contribution : 10.0113 % ||T1||/||T2|| : 2.9981 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 | | -0.255471 | | 2 3 | 2 1 | 11 | | 0.613982 | | 3 2 | 1 1 | 5 | | -0.255461 | | 3 2 | 2 1 | 6 | | 0.613957 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 2 2 2 | 4 14 | 762 | 0.075438 | | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.078946 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.070046 | | 2 1 3 1 | 4 2 1 2 | 13 14 | 771 | -0.064332 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.070049 | | 3 2 2 2 | 2 2 1 1 | 6 26 | 932 | 0.075441 | | 3 2 2 2 | 2 3 1 1 | 6 27 | 946 | -0.064334 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.078949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.189725 Printed all double excitations greater than 0.063281 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= 0.351093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250246 6.809543 2 0.251782 6.851331 3 0.351113 9.554266 Converged root to diff. -0.000020 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.798025194608385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9337 % Double Excitation Contribution : 10.0663 % ||T1||/||T2|| : 2.9890 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 | | 0.616367 | | 2 3 | 2 1 | 11 | | 0.246452 | | 3 2 | 1 1 | 5 | | 0.616367 | | 3 2 | 2 1 | 6 | | 0.246452 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.068300 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.079539 | | 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.066441 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | 0.075044 | | 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.066441 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.070341 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | 0.075044 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.070341 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.068300 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.079539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.189667 Printed all double excitations greater than 0.063455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1297 % Double Excitation Contribution : 9.8703 % ||T1||/||T2|| : 3.0218 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 | | -0.617872 | | 2 3 | 2 1 | 11 | | -0.245122 | | 3 2 | 1 1 | 5 | | 0.617872 | | 3 2 | 2 1 | 6 | | 0.245122 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.066594 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.079062 | | 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | 0.066594 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | 0.075067 | | 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.066594 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.070499 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.075067 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.070499 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | 0.066594 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.079062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.189873 Printed all double excitations greater than 0.062834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0027 % Double Excitation Contribution : 9.9973 % ||T1||/||T2|| : 3.0005 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 | | -0.255507 | | 2 3 | 2 1 | 11 | | 0.614024 | | 3 2 | 1 1 | 5 | | -0.255497 | | 3 2 | 2 1 | 6 | | 0.614000 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 2 2 2 | 4 14 | 762 | 0.075379 | | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | -0.078907 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | -0.070005 | | 2 1 3 1 | 4 2 1 2 | 13 14 | 771 | -0.064264 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | -0.070008 | | 3 2 2 2 | 2 2 1 1 | 6 26 | 932 | 0.075382 | | 3 2 2 2 | 2 3 1 1 | 6 27 | 946 | -0.064267 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | -0.078910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.189740 Printed all double excitations greater than 0.063237 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= 0.251782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250652 6.820577 2 0.252161 6.861638 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= 0.252161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250650 6.820536 2 0.252157 6.861531 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.896981392658205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3998 % Double Excitation Contribution : 9.6002 % ||T1||/||T2|| : 3.0686 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 | | 0.618070 | | 2 3 | 2 1 | 11 | | 0.246790 | | 3 2 | 1 1 | 5 | | 0.618070 | | 3 2 | 2 1 | 6 | | 0.246790 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.065896 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.078009 | | 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.063712 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | 0.072664 | | 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.063712 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.068647 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | 0.072664 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.068647 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.065896 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.078009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.190158 Printed all double excitations greater than 0.061968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6092 % Double Excitation Contribution : 9.3908 % ||T1||/||T2|| : 3.1062 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 | | -0.619572 | | 2 3 | 2 1 | 11 | | -0.245561 | | 3 2 | 1 1 | 5 | | 0.619572 | | 3 2 | 2 1 | 6 | | 0.245561 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.063786 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.077511 | | 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | 0.063786 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | 0.072716 | | 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.063786 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.068783 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | -0.072716 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.068783 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | 0.063786 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.077511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.190378 Printed all double excitations greater than 0.061289 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250653 6.820618 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.898484899710439 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4044 % Double Excitation Contribution : 9.5956 % ||T1||/||T2|| : 3.0694 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 | | 0.618076 | | 2 3 | 2 1 | 11 | | 0.246811 | | 3 2 | 1 1 | 5 | | 0.618076 | | 3 2 | 2 1 | 6 | | 0.246811 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 12 1 1 | 7 12 | 737 | -0.065848 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.077993 | | 3 1 2 1 | 5 12 1 2 | 9 24 | 907 | -0.063677 | | 2 1 3 1 | 3 11 1 1 | 12 11 | 728 | 0.072638 | | 2 1 3 1 | 3 12 1 1 | 12 12 | 742 | -0.063677 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.068630 | | 2 1 3 1 | 5 11 1 2 | 14 23 | 898 | 0.072638 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | -0.068631 | | 2 1 3 1 | 5 12 1 2 | 14 24 | 912 | -0.065848 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | -0.077993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.190162 Printed all double excitations greater than 0.061954 ******************************************************************************* -------------------------- 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= 0.352877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2486872964 6.7671255704 2 0.2515245752 6.8443318552 3 0.3506040330 9.5404210472 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.900450718077096 @@ 4 2 -106.897613439230781 @@ 4 3 -106.798533981485548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6268 % Double Excitation Contribution (+/-): 0.8330 % / 2.5402 % ||T1||/||T2|| : 5.3521 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 | | 0.634860 | | 2 3 | 2 1 | 11 | | 0.260419 | | 3 2 | 1 1 | 5 | | 0.634860 | | 3 2 | 2 1 | 6 | | 0.260418 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040527 | | 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | -0.038579 | | 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | -0.038579 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.040527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.196598 Printed all double excitations greater than 0.036733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5159 % Double Excitation Contribution (+/-): 0.8642 % / 2.6199 % ||T1||/||T2|| : 5.2632 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 | | 0.639212 | | 2 3 | 2 1 | 11 | | 0.253653 | | 3 2 | 1 1 | 5 | | -0.639212 | | 3 2 | 2 1 | 6 | | -0.253653 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.041282 | | 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | 0.038986 | | 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | -0.038986 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.041282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.196485 Printed all double excitations greater than 0.037332 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1984 % Double Excitation Contribution (+/-): 1.1718 % / 2.6298 % ||T1||/||T2|| : 5.0304 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 | | -0.270391 | | 2 3 | 2 1 | 11 | | 0.630902 | | 3 2 | 1 1 | 5 | | -0.270394 | | 3 2 | 2 1 | 6 | | 0.630910 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 2 2 2 | 4 14 | (-) 762 | -0.039023 | | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.040035 | | 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.041592 | | 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.041592 | | 3 2 2 2 | 2 2 1 1 | 6 26 | (-) 932 | -0.039023 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.040034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196162 Printed all double excitations greater than 0.038995 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= 0.350604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248700 6.767478 2 0.251529 6.844456 3 0.350623 9.540945 Converged root to diff. -0.000019 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.798514710355306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6314 % Double Excitation Contribution (+/-): 0.8318 % / 2.5368 % ||T1||/||T2|| : 5.3559 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 | | 0.634874 | | 2 3 | 2 1 | 11 | | 0.260435 | | 3 2 | 1 1 | 5 | | 0.634874 | | 3 2 | 2 1 | 6 | | 0.260435 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.040505 | | 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | -0.038548 | | 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | -0.038548 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.040505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196603 Printed all double excitations greater than 0.036708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5203 % Double Excitation Contribution (+/-): 0.8629 % / 2.6168 % ||T1||/||T2|| : 5.2667 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 | | 0.639223 | | 2 3 | 2 1 | 11 | | 0.253677 | | 3 2 | 1 1 | 5 | | -0.639224 | | 3 2 | 2 1 | 6 | | -0.253677 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.041257 | | 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | 0.038952 | | 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | -0.038952 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.041257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.196489 Printed all double excitations greater than 0.037308 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2039 % Double Excitation Contribution (+/-): 1.1698 % / 2.6263 % ||T1||/||T2|| : 5.0342 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 | | -0.270427 | | 2 3 | 2 1 | 11 | | 0.630909 | | 3 2 | 1 1 | 5 | | -0.270430 | | 3 2 | 2 1 | 6 | | 0.630918 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 2 2 2 | 4 14 | (-) 762 | -0.038996 | | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | 0.040016 | | 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.041545 | | 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.041544 | | 3 2 2 2 | 2 2 1 1 | 6 26 | (-) 932 | -0.038995 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | 0.040015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196167 Printed all double excitations greater than 0.038967 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= 0.251529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249012 6.775950 2 0.251902 6.854599 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= 0.251902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249015 6.776033 2 0.251905 6.854681 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.897233117683797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8194 % Double Excitation Contribution (+/-): 0.7815 % / 2.3991 % ||T1||/||T2|| : 5.5173 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 | | 0.635499 | | 2 3 | 2 1 | 11 | | 0.260562 | | 3 2 | 1 1 | 5 | | 0.635499 | | 3 2 | 2 1 | 6 | | 0.260562 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.039639 | | 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | -0.037313 | | 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | -0.037313 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.039639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.196794 Printed all double excitations greater than 0.035668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7098 % Double Excitation Contribution (+/-): 0.8099 % / 2.4803 % ||T1||/||T2|| : 5.4215 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 | | 0.639862 | | 2 3 | 2 1 | 11 | | 0.253822 | | 3 2 | 1 1 | 5 | | -0.639862 | | 3 2 | 2 1 | 6 | | -0.253822 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.040384 | | 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | 0.037681 | | 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | -0.037681 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.040384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196682 Printed all double excitations greater than 0.036278 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249016 6.776073 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.900121917860091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8233 % Double Excitation Contribution (+/-): 0.7805 % / 2.3962 % ||T1||/||T2|| : 5.5208 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 | | 0.635513 | | 2 3 | 2 1 | 11 | | 0.260566 | | 3 2 | 1 1 | 5 | | 0.635513 | | 3 2 | 2 1 | 6 | | 0.260566 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | 0.039612 | | 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | -0.037284 | | 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | -0.037284 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.039612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.196798 Printed all double excitations greater than 0.035647 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9339065624 Total MP2 energy: -107.1453324987 Total CC2 energy: -107.1507410987 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1688124 | 4.59362 | 37050.048 | 91.09 | | ^1A1 | 2 | 0.2189339 | 5.95749 | 48050.435 | 92.04 | | ^1A1 | 3 | 0.2232076 | 6.07379 | 48988.409 | 90.09 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1674125 | 4.55553 | 36742.802 | 96.58 | | ^3A1 | 2 | 0.2151244 | 5.85383 | 47214.339 | 97.19 | | ^3A1 | 3 | 0.2183962 | 5.94286 | 47932.434 | 97.02 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1535105 | 4.17723 | 33691.662 | 90.73 | | ^1B1 | 2 | 0.2349324 | 6.39284 | 51561.698 | 91.42 | | ^1B1 | 3 | 0.2454067 | 6.67785 | 53860.534 | 91.83 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1532877 | 4.17117 | 33642.760 | 96.61 | | ^3B1 | 2 | 0.2340706 | 6.36938 | 51372.548 | 96.89 | | ^3B1 | 3 | 0.2415828 | 6.57380 | 53021.303 | 96.99 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1535105 | 4.17723 | 33691.662 | 90.73 | | ^1B2 | 2 | 0.2349324 | 6.39284 | 51561.698 | 91.42 | | ^1B2 | 3 | 0.2454067 | 6.67785 | 53860.534 | 91.83 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1532877 | 4.17117 | 33642.760 | 96.61 | | ^3B2 | 2 | 0.2340706 | 6.36938 | 51372.548 | 96.89 | | ^3B2 | 3 | 0.2415828 | 6.57380 | 53021.303 | 96.99 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2189346 | 5.95751 | 48050.595 | 91.01 | | ^1A2 | 2 | 0.2206335 | 6.00374 | 48423.447 | 91.46 | | ^1A2 | 3 | 0.3161932 | 8.60405 | 69396.385 | 91.02 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2183964 | 5.94287 | 47932.479 | 97.02 | | ^3A2 | 2 | 0.2201229 | 5.98985 | 48311.391 | 96.85 | | ^3A2 | 3 | 0.3160860 | 8.60114 | 69372.862 | 96.64 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9819286564 2 ^1A1 -106.9318072072 3 ^1A1 -106.9275334832 1 ^3A1 -106.9833285709 2 ^3A1 -106.9356167414 3 ^3A1 -106.9323448597 1 ^1B1 -106.9972305908 2 ^1B1 -106.9158087144 3 ^1B1 -106.9053344475 1 ^3B1 -106.9974534042 2 ^3B1 -106.9166705430 3 ^3B1 -106.9091582651 1 ^1B2 -106.9972305908 2 ^1B2 -106.9158087144 3 ^1B2 -106.9053344475 1 ^3B2 -106.9974534042 2 ^3B2 -106.9166705430 3 ^3B2 -106.9091582651 1 ^1A2 -106.9318064761 2 ^1A2 -106.9301076373 3 ^1A2 -106.8345479012 1 ^3A2 -106.9323446530 2 ^3A2 -106.9306182015 3 ^3A2 -106.8346550797 Total SCF energy: -106.9339065624 Total RSTAR energy: -107.1507410987 Total CCSD energy: -107.1449045019 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2099917 | 5.71416 | 46087.846 | 95.25 | | ^1A1 | 2 | 0.2518126 | 6.85217 | 55266.476 | 95.27 | | ^1A1 | 3 | 0.2706224 | 7.36401 | 59394.742 | 95.03 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2053178 | 5.58698 | 45062.052 | 98.40 | | ^3A1 | 2 | 0.2440145 | 6.63997 | 53554.985 | 98.55 | | ^3A1 | 3 | 0.2490022 | 6.77570 | 54649.676 | 98.47 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1923762 | 5.23482 | 42221.696 | 95.02 | | ^1B1 | 2 | 0.2691623 | 7.32428 | 59074.295 | 95.19 | | ^1B1 | 3 | 0.2783900 | 7.57538 | 61099.539 | 95.31 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1901003 | 5.17289 | 41722.202 | 98.36 | | ^3B1 | 2 | 0.2666203 | 7.25511 | 58516.395 | 98.45 | | ^3B1 | 3 | 0.2732520 | 7.43557 | 59971.890 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1923762 | 5.23482 | 42221.696 | 95.02 | | ^1B2 | 2 | 0.2691623 | 7.32428 | 59074.295 | 95.19 | | ^1B2 | 3 | 0.2783900 | 7.57538 | 61099.539 | 95.31 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1901003 | 5.17289 | 41722.202 | 98.36 | | ^3B2 | 2 | 0.2666203 | 7.25511 | 58516.395 | 98.45 | | ^3B2 | 3 | 0.2732520 | 7.43557 | 59971.890 | 98.46 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2518121 | 6.85216 | 55266.365 | 94.92 | | ^1A2 | 2 | 0.2530466 | 6.88575 | 55537.309 | 95.19 | | ^1A2 | 3 | 0.3537607 | 9.62632 | 77641.493 | 95.08 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2489976 | 6.77557 | 54648.655 | 98.47 | | ^3A2 | 2 | 0.2525666 | 6.87269 | 55431.960 | 98.40 | | ^3A2 | 3 | 0.3528766 | 9.60226 | 77447.468 | 98.35 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9349128214 2 ^1A1 -106.8930919065 3 ^1A1 -106.8742821428 1 ^3A1 -106.9395866818 2 ^3A1 -106.9008900336 3 ^3A1 -106.8959022535 1 ^1B1 -106.9525282996 2 ^1B1 -106.8757422081 3 ^1B1 -106.8665145159 1 ^3B1 -106.9548041592 2 ^3B1 -106.8782841844 3 ^3B1 -106.8716524627 1 ^1B2 -106.9525282996 2 ^1B2 -106.8757422081 3 ^1B2 -106.8665145159 1 ^3B2 -106.9548041592 2 ^3B2 -106.8782841844 3 ^3B2 -106.8716524627 1 ^1A2 -106.8930924109 2 ^1A2 -106.8918578994 3 ^1A2 -106.7911438269 1 ^3A2 -106.8959069085 2 ^3A2 -106.8923379075 3 ^3A2 -106.7920278684 Total SCF energy: -106.9339065624 Total RSTAR energy: -107.1449045019 Total CC3 energy: -107.1491380145 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2051859 | 5.58339 | 45033.097 | 89.92 | | ^1A1 | 2 | 0.2506506 | 6.82055 | 55011.457 | 91.29 | | ^1A1 | 3 | 0.2628417 | 7.15229 | 57687.087 | 88.37 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2022911 | 5.50462 | 44397.761 | 96.14 | | ^3A1 | 2 | 0.2449037 | 6.66417 | 53750.155 | 96.98 | | ^3A1 | 3 | 0.2490151 | 6.77605 | 54652.503 | 96.82 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1888324 | 5.13839 | 41443.920 | 89.91 | | ^1B1 | 2 | 0.2672923 | 7.27339 | 58663.872 | 90.53 | | ^1B1 | 3 | 0.2782432 | 7.57138 | 61067.317 | 90.72 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1875388 | 5.10319 | 41160.018 | 96.29 | | ^3B1 | 2 | 0.2657526 | 7.23149 | 58325.943 | 96.62 | | ^3B1 | 3 | 0.2737123 | 7.44809 | 60072.901 | 96.62 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1888324 | 5.13839 | 41443.920 | 89.91 | | ^1B2 | 2 | 0.2672923 | 7.27339 | 58663.872 | 90.53 | | ^1B2 | 3 | 0.2782432 | 7.57138 | 61067.317 | 90.72 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1875388 | 5.10319 | 41160.018 | 96.29 | | ^3B2 | 2 | 0.2657526 | 7.23149 | 58325.943 | 96.62 | | ^3B2 | 3 | 0.2737123 | 7.44809 | 60072.901 | 96.62 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2506531 | 6.82062 | 55011.999 | 90.40 | | ^1A2 | 2 | 0.2521566 | 6.86153 | 55341.981 | 90.61 | | ^1A2 | 3 | 0.3511128 | 9.55427 | 77060.356 | 90.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2490161 | 6.77607 | 54652.716 | 96.82 | | ^3A2 | 2 | 0.2519049 | 6.85468 | 55286.734 | 96.71 | | ^3A2 | 3 | 0.3506233 | 9.54095 | 76952.920 | 96.20 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9439521252 2 ^1A1 -106.8984873730 3 ^1A1 -106.8862963059 1 ^3A1 -106.9468469282 2 ^3A1 -106.9042342880 3 ^3A1 -106.9001228872 1 ^1B1 -106.9603056168 2 ^1B1 -106.8818457437 3 ^1B1 -106.8708948430 1 ^3B1 -106.9615991711 2 ^3B1 -106.8833854606 3 ^3B1 -106.8754257341 1 ^1B2 -106.9603056168 2 ^1B2 -106.8818457437 3 ^1B2 -106.8708948430 1 ^3B2 -106.9615991711 2 ^3B2 -106.8833854606 3 ^3B2 -106.8754257341 1 ^1A2 -106.8984848997 2 ^1A2 -106.8969813927 3 ^1A2 -106.7980251946 1 ^3A2 -106.9001219179 2 ^3A2 -106.8972331177 3 ^3A2 -106.7985147104 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 587.144 97.313 Date and time (Linux) : Wed Oct 9 16:48:13 2019 Host name : nazare066.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 9 minutes 47 seconds Total wall time used in DALTON: 1 minute 37 seconds Date and time (Linux) : Wed Oct 9 16:48:13 2019 Host name : nazare066.cluster