************************************************************************ *************** 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 16:43:18 2019 Host name : nazare070.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ 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 *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: 0.09 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383016 -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 16:43:19 2019 Host name : nazare070.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 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 -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 : 0.032 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 16:43:19 2019 Host name : nazare070.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.0002 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 16:43:19 2019 Host name : nazare070.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster MP2 energy : -107.1502083771084699 Iter. 1: Coupled cluster CC2 energy : -107.1498999056383354 Iter. 2: Coupled cluster CC2 energy : -107.1535610429288141 Iter. 3: Coupled cluster CC2 energy : -107.1553367117364388 Iter. 4: Coupled cluster CC2 energy : -107.1555940028348317 Iter. 5: Coupled cluster CC2 energy : -107.1556027463971077 Iter. 6: Coupled cluster CC2 energy : -107.1556233659634358 Iter. 7: Coupled cluster CC2 energy : -107.1556357234724572 Iter. 8: Coupled cluster CC2 energy : -107.1556366222940540 Iter. 9: Coupled cluster CC2 energy : -107.1556358617993965 Iter. 10: Coupled cluster CC2 energy : -107.1556353017901415 Iter. 11: Coupled cluster CC2 energy : -107.1556344848771118 Iter. 12: Coupled cluster CC2 energy : -107.1556342221054479 Iter. 13: Coupled cluster CC2 energy : -107.1556342506038817 Iter. 14: Coupled cluster CC2 energy : -107.1556342878001828 Iter. 15: Coupled cluster CC2 energy : -107.1556343267796336 Iter. 16: Coupled cluster CC2 energy : -107.1556343567124543 Iter. 17: Coupled cluster CC2 energy : -107.1556343583269637 CC2 energy converged to within 0.10D-07 is -107.155634358327 Final 2-norm of the CC vector function: 8.15779277D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9339065624 Total MP2 energy: -107.1502083771 Total CC2 energy: -107.1556343583 +--------------------------------------------+ ! 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: 3130 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1685551011 4.5866176168 2 0.2187894558 5.9535639437 3 0.2230633779 6.0698632791 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.987079257218355 @@ 1 2 -106.936844902495196 @@ 1 3 -106.932570980429873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0801 % Double Excitation Contribution : 8.9199 % ||T1||/||T2|| : 3.1954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.901070 | | 1 1 | 2 4 | 38 | | -0.274881 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.121239 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.073034 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.088698 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.068885 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.090197 | | 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.062076 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.088698 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.068885 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.090197 | | 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.062076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.190872 Printed all double excitations greater than 0.059733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0380 % Double Excitation Contribution : 7.9620 % ||T1||/||T2|| : 3.3999 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 | 49 | | -0.640563 | | 2 2 | 2 1 | 50 | | -0.212144 | | 3 3 | 1 1 | 54 | | 0.640563 | | 3 3 | 2 1 | 55 | | 0.212144 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.070085 | | 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.070085 | | 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | 0.071511 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.072471 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.073936 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.061723 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.061723 | | 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.071511 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.072471 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.073936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.191873 Printed all double excitations greater than 0.056434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.0699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0810 % Double Excitation Contribution : 9.9190 % ||T1||/||T2|| : 3.0136 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 | 49 | | 0.645965 | | 3 3 | 1 1 | 54 | | 0.645965 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | 0.068744 | | 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.068744 | | 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.073037 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.070260 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.072775 | | 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.125211 | | 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.073037 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.070260 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.072775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.189822 Printed all double excitations greater than 0.062989 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1671799268 4.5491972204 2 0.2149706673 5.8496494223 3 0.2182513676 5.9389218194 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.988454431524588 @@ 1 2 -106.940663691008609 @@ 1 3 -106.937382990678969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5717 % Double Excitation Contribution (+/-): 1.2662 % / 2.1621 % ||T1||/||T2|| : 5.3074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.919105 | | 1 1 | 2 4 | 38 | | -0.296264 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.057958 | | 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | -0.037672 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.040525 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.044539 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.043019 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.045901 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.040525 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.044539 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.043019 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.045901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.196542 Printed all double excitations greater than 0.037031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1881 % Double Excitation Contribution (+/-): 1.2991 % / 1.5128 % ||T1||/||T2|| : 5.8790 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 | 49 | | 0.648343 | | 2 2 | 2 1 | 50 | | 0.232223 | | 3 3 | 1 1 | 54 | | 0.648343 | | 3 3 | 2 1 | 55 | | 0.232223 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | (-) 1216 | -0.034476 | | 3 1 3 1 | 1 4 1 4 | 54 40 | (-) 1471 | -0.034476 | | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.035151 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.056239 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.035151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197168 Printed all double excitations greater than 0.033538 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0216 % Double Excitation Contribution (+/-): 0.8504 % / 2.1280 % ||T1||/||T2|| : 5.7074 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 | 49 | | 0.654899 | | 2 2 | 2 1 | 50 | | 0.222154 | | 3 3 | 1 1 | 54 | | -0.654899 | | 3 3 | 2 1 | 55 | | -0.222154 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | (-) 1216 | -0.035741 | | 3 1 3 1 | 1 4 1 4 | 54 40 | (-) 1471 | 0.035741 | | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.036132 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.062458 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.036132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196999 Printed all double excitations greater than 0.034516 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1533923600 4.1740184419 2 0.2346671061 6.3856167843 3 0.2453342126 6.6758835182 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.002241998360205 @@ 2 2 -106.920967252271566 @@ 2 3 -106.910300145751151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7240 % Double Excitation Contribution : 9.2760 % ||T1||/||T2|| : 3.1274 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 | 21 | | 0.897393 | | 1 2 | 2 1 | 22 | | -0.279471 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.103092 | | 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | -0.065221 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.104875 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.083382 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.103346 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.068716 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.088603 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.070053 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.090292 | | 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.061794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.190498 Printed all double excitations greater than 0.060913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4164 % Double Excitation Contribution : 8.5836 % ||T1||/||T2|| : 3.2635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.898601 | | 2 1 | 2 4 | 17 | | 0.311825 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.094191 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.065694 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.089104 | | 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.061244 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.085901 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.062533 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.087289 | | 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.061238 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.114436 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.072205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.191224 Printed all double excitations greater than 0.058596 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8238 % Double Excitation Contribution : 8.1762 % ||T1||/||T2|| : 3.3512 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 | 21 | | 0.243028 | | 1 2 | 2 1 | 22 | | 0.868696 | | 1 2 | 3 1 | 23 | | -0.282537 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | -0.063427 | | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.092934 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.065296 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.097280 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.067342 | | 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.078039 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.081198 | | 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.060579 | | 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | 0.088376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.191649 Printed all double excitations greater than 0.057188 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1531789356 4.1682108708 2 0.2338168192 6.3624793015 3 0.2415155574 6.5719726243 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.002455422679432 @@ 2 2 -106.921817539145266 @@ 2 3 -106.914118800957027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6087 % Double Excitation Contribution (+/-): 1.0800 % / 2.3113 % ||T1||/||T2|| : 5.3373 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 | 21 | | 0.920683 | | 1 2 | 2 1 | 22 | | -0.301663 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | -0.052536 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.049377 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.038748 | | 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | -0.047946 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.052886 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.040137 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.045371 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.042896 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.046287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196579 Printed all double excitations greater than 0.036831 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8922 % Double Excitation Contribution (+/-): 0.9912 % / 2.1166 % ||T1||/||T2|| : 5.5837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.916141 | | 2 1 | 2 4 | 17 | | 0.328604 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.041637 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.041609 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.044809 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.039990 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.043664 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.041356 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.044404 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.057017 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.036983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196868 Printed all double excitations greater than 0.035258 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9904 % Double Excitation Contribution (+/-): 0.9737 % / 2.0359 % ||T1||/||T2|| : 5.6769 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 | 21 | | 0.261347 | | 1 2 | 2 1 | 22 | | 0.874822 | | 1 2 | 3 1 | 23 | | -0.301014 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.043032 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.045027 | | 2 1 1 1 | 4 2 3 4 | 14 38 | (-) 1272 | 0.038938 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | -0.035641 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.040626 | | 2 1 1 1 | 2 5 3 4 | 12 41 | (+) 1372 | -0.039956 | | 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | -0.044385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.196967 Printed all double excitations greater than 0.034696 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1533923600 4.1740184419 2 0.2346671061 6.3856167843 3 0.2453342126 6.6758835182 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.002241998360205 @@ 3 2 -106.920967252271566 @@ 3 3 -106.910300145751151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7240 % Double Excitation Contribution : 9.2760 % ||T1||/||T2|| : 3.1274 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 | 23 | | 0.897393 | | 1 3 | 2 1 | 24 | | -0.279471 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.090292 | | 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.061794 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.104875 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.083382 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.103346 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.068716 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.103092 | | 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | -0.065221 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.088603 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.070053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.190498 Printed all double excitations greater than 0.060913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4164 % Double Excitation Contribution : 8.5836 % ||T1||/||T2|| : 3.2635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.898601 | | 3 1 | 2 4 | 17 | | 0.311825 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.085901 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.062533 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.087289 | | 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.061238 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.094191 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.065694 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.089104 | | 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.061244 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.114436 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.072205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.191224 Printed all double excitations greater than 0.058596 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8238 % Double Excitation Contribution : 8.1762 % ||T1||/||T2|| : 3.3512 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 | 23 | | 0.243028 | | 1 3 | 2 1 | 24 | | 0.868696 | | 1 3 | 3 1 | 25 | | -0.282537 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | 0.088376 | | 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | -0.063427 | | 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.078039 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.081198 | | 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.060579 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.092934 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.065296 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.097280 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.067342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.191649 Printed all double excitations greater than 0.057188 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1531789356 4.1682108708 2 0.2338168192 6.3624793015 3 0.2415155574 6.5719726243 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.002455422679432 @@ 3 2 -106.921817539145266 @@ 3 3 -106.914118800957027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6087 % Double Excitation Contribution (+/-): 1.0800 % / 2.3113 % ||T1||/||T2|| : 5.3373 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 | 23 | | 0.920683 | | 1 3 | 2 1 | 24 | | -0.301663 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.046287 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.049377 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.038748 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.052886 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | -0.052536 | | 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.045371 | | 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | -0.047946 | | 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.040137 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.042896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196579 Printed all double excitations greater than 0.036831 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8922 % Double Excitation Contribution (+/-): 0.9912 % / 2.1166 % ||T1||/||T2|| : 5.5837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.916141 | | 3 1 | 2 4 | 17 | | 0.328604 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.043664 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.044404 | | 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.041637 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.041609 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.044809 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.057017 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.036983 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.041356 | | 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.039990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196868 Printed all double excitations greater than 0.035258 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9904 % Double Excitation Contribution (+/-): 0.9737 % / 2.0359 % ||T1||/||T2|| : 5.6769 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 | 23 | | 0.261347 | | 1 3 | 2 1 | 24 | | 0.874822 | | 1 3 | 3 1 | 25 | | -0.301014 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | -0.044385 | | 1 1 3 1 | 1 5 1 4 | 23 41 | (-) 1383 | 0.038938 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.040626 | | 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.043032 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.045027 | | 1 1 3 1 | 4 8 1 4 | 26 44 | (+) 1488 | -0.039956 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | 0.035641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.196967 Printed all double excitations greater than 0.034696 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2187901785 5.9535836074 2 0.2204918160 5.9998875212 3 0.3159964596 8.5987010716 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.936844179868885 @@ 4 2 -106.935142542294386 @@ 4 3 -106.839637898712695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0069 % Double Excitation Contribution : 8.9931 % ||T1||/||T2|| : 3.1811 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 | 14 | | 0.636974 | | 2 3 | 2 1 | 15 | | 0.210957 | | 3 2 | 1 1 | 9 | | 0.636956 | | 3 2 | 2 1 | 10 | | 0.210950 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | 0.069698 | | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.074662 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.071616 | | 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.067535 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.063294 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | 0.069696 | | 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.067533 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.063292 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.074665 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.071618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.190795 Printed all double excitations greater than 0.059977 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4527 % Double Excitation Contribution : 8.5473 % ||T1||/||T2|| : 3.2710 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 | 14 | | -0.639279 | | 2 3 | 2 1 | 15 | | -0.209376 | | 3 2 | 1 1 | 9 | | 0.639313 | | 3 2 | 2 1 | 10 | | 0.209387 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.070039 | | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.066380 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.071349 | | 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | 0.066376 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.063529 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | 0.070042 | | 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.066379 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.063532 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | 0.066375 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.071345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.191262 Printed all double excitations greater than 0.058471 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0117 % Double Excitation Contribution : 8.9883 % ||T1||/||T2|| : 3.1821 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 | 14 | | -0.210149 | | 2 3 | 2 1 | 15 | | 0.636826 | | 3 2 | 1 1 | 9 | | -0.210122 | | 3 2 | 2 1 | 10 | | 0.636746 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 3 | 4 32 | 1718 | 0.070870 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.064025 | | 4 1 1 1 | 2 12 3 4 | 6 48 | 2008 | 0.070877 | | 3 1 2 1 | 5 8 1 3 | 13 32 | 1727 | -0.065113 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.071607 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.064032 | | 4 2 1 2 | 2 1 1 1 | 2 49 | 2022 | -0.065121 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.071615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.190800 Printed all double excitations greater than 0.059961 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2182515632 5.9389271403 2 0.2199743939 5.9858077487 3 0.3158888208 8.5957720716 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.937382795138674 @@ 4 2 -106.935659964430243 @@ 4 3 -106.839745537485143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0216 % Double Excitation Contribution (+/-): 0.8505 % / 2.1279 % ||T1||/||T2|| : 5.7075 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 | 14 | | 0.654889 | | 2 3 | 2 1 | 15 | | 0.222145 | | 3 2 | 1 1 | 9 | | 0.654912 | | 3 2 | 2 1 | 10 | | 0.222154 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | -0.035744 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.036375 | | 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | -0.035745 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.036374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196999 Printed all double excitations greater than 0.034516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8500 % Double Excitation Contribution (+/-): 0.8739 % / 2.2762 % ||T1||/||T2|| : 5.5449 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 | 14 | | 0.657605 | | 2 3 | 2 1 | 15 | | 0.216064 | | 3 2 | 1 1 | 9 | | -0.657565 | | 3 2 | 2 1 | 10 | | -0.216052 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | -0.036001 | | 3 1 2 1 | 1 5 1 3 | 9 29 | (-) 1669 | -0.037797 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.036961 | | 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | 0.035999 | | 2 1 3 1 | 3 9 1 4 | 16 45 | (-) 1964 | 0.037799 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.036963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196825 Printed all double excitations greater than 0.035497 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6418 % Double Excitation Contribution (+/-): 1.0668 % / 2.2915 % ||T1||/||T2|| : 5.3645 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 | 14 | | -0.221176 | | 2 3 | 2 1 | 15 | | 0.653371 | | 3 2 | 1 1 | 9 | | -0.221263 | | 3 2 | 2 1 | 10 | | 0.653633 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 2 3 | 4 29 | (+) 1664 | 0.008477 | | 4 1 1 1 | 2 5 2 3 | 4 29 | (-) 1664 | -0.009050 | | 4 1 1 1 | 1 8 1 3 | 1 32 | (+) 1715 | -0.014388 | | 4 1 1 1 | 1 8 1 3 | 1 32 | (-) 1715 | 0.016599 | | 4 1 1 1 | 2 8 2 3 | 4 32 | (+) 1718 | 0.032165 | | 4 1 1 1 | 2 8 2 3 | 4 32 | (-) 1718 | -0.036294 | | 4 1 1 1 | 2 8 3 3 | 6 32 | (+) 1720 | -0.009448 | | 4 1 1 1 | 2 8 3 3 | 6 32 | (-) 1720 | 0.009877 | | 4 1 1 1 | 1 8 4 3 | 7 32 | (+) 1721 | -0.010427 | | 4 1 1 1 | 1 8 4 3 | 7 32 | (-) 1721 | 0.011851 | | 4 1 1 1 | 2 8 4 3 | 8 32 | (+) 1722 | -0.022024 | | 4 1 1 1 | 2 8 4 3 | 8 32 | (-) 1722 | 0.023362 | | 4 1 1 1 | 1 9 1 3 | 1 33 | (-) 1733 | 0.023150 | | 4 1 1 1 | 2 9 1 3 | 2 33 | (+) 1734 | -0.028389 | | 4 1 1 1 | 2 9 1 3 | 2 33 | (-) 1734 | 0.032272 | | 4 1 1 1 | 1 9 2 3 | 3 33 | (+) 1735 | 0.021196 | | 4 1 1 1 | 1 9 2 3 | 3 33 | (-) 1735 | -0.021982 | | 4 1 1 1 | 2 9 1 4 | 2 45 | (+) 1950 | -0.012773 | | 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | 0.013099 | | 4 1 1 1 | 2 9 3 4 | 6 45 | (+) 1954 | 0.008475 | | 4 1 1 1 | 2 9 3 4 | 6 45 | (-) 1954 | -0.009047 | | 4 1 1 1 | 1 10 1 4 | 1 46 | (-) 1967 | 0.009570 | | 4 1 1 1 | 1 12 2 4 | 3 48 | (+) 2005 | -0.014381 | | 4 1 1 1 | 1 12 2 4 | 3 48 | (-) 2005 | 0.016591 | | 4 1 1 1 | 2 12 3 4 | 6 48 | (+) 2008 | 0.032153 | | 4 1 1 1 | 2 12 3 4 | 6 48 | (-) 2008 | -0.036282 | | 4 1 1 1 | 2 12 4 4 | 8 48 | (+) 2010 | -0.009444 | | 4 1 1 1 | 2 12 4 4 | 8 48 | (-) 2010 | 0.009872 | | 3 1 2 1 | 1 5 1 3 | 9 29 | (-) 1669 | -0.013869 | | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.011683 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.013953 | | 3 1 2 1 | 4 5 1 3 | 12 29 | (-) 1672 | 0.009572 | | 3 1 2 1 | 4 7 1 3 | 12 31 | (+) 1708 | 0.012009 | | 3 1 2 1 | 4 7 1 3 | 12 31 | (-) 1708 | -0.014193 | | 3 1 2 1 | 5 8 1 3 | 13 32 | (-) 1727 | 0.034352 | | 3 1 2 1 | 3 9 1 4 | 11 45 | (-) 1959 | -0.012312 | | 3 1 2 1 | 4 9 1 4 | 12 45 | (-) 1960 | -0.010022 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.012160 | | 3 1 2 1 | 1 12 1 4 | 9 48 | (+) 2011 | -0.010421 | | 3 1 2 1 | 1 12 1 4 | 9 48 | (-) 2011 | 0.011845 | | 3 1 2 1 | 2 12 1 4 | 10 48 | (+) 2012 | -0.022015 | | 3 1 2 1 | 2 12 1 4 | 10 48 | (-) 2012 | 0.023353 | | 2 1 3 1 | 5 4 1 3 | 18 28 | (+) 1660 | -0.012782 | | 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | 0.013109 | | 2 1 3 1 | 1 5 1 3 | 14 29 | (-) 1674 | -0.012312 | | 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.034879 | | 2 1 3 1 | 2 5 1 3 | 15 29 | (-) 1675 | -0.010028 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (+) 1676 | 0.012198 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.012167 | | 2 1 3 1 | 4 5 1 3 | 17 29 | (+) 1677 | -0.007713 | | 2 1 3 1 | 4 5 1 3 | 17 29 | (-) 1677 | 0.008756 | | 2 1 3 1 | 2 7 1 3 | 15 31 | (+) 1711 | 0.008943 | | 2 1 3 1 | 2 7 1 3 | 15 31 | (-) 1711 | -0.010242 | | 2 1 3 1 | 1 8 1 3 | 14 32 | (-) 1728 | 0.025419 | | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.036161 | | 2 1 3 1 | 3 8 1 3 | 16 32 | (-) 1730 | -0.024497 | | 2 1 3 1 | 5 8 1 3 | 18 32 | (-) 1732 | 0.030788 | | 2 1 3 1 | 1 9 1 4 | 14 45 | (-) 1962 | 0.008753 | | 2 1 3 1 | 3 9 1 4 | 16 45 | (-) 1964 | -0.013869 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.011678 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.013946 | | 2 1 3 1 | 1 11 1 4 | 14 47 | (+) 1998 | 0.012003 | | 2 1 3 1 | 1 11 1 4 | 14 47 | (-) 1998 | -0.014187 | | 2 1 3 1 | 4 11 1 4 | 17 47 | (+) 2001 | 0.008940 | | 2 1 3 1 | 4 11 1 4 | 17 47 | (-) 2001 | -0.010238 | | 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.034862 | | 2 1 3 1 | 2 12 1 4 | 15 48 | (-) 2017 | 0.030775 | | 2 1 3 1 | 3 12 1 4 | 16 48 | (-) 2018 | 0.023142 | | 2 1 3 1 | 4 12 1 4 | 17 48 | (-) 2019 | 0.032258 | | 2 1 3 1 | 5 12 1 4 | 18 48 | (-) 2020 | -0.021974 | | 4 2 1 2 | 2 1 1 1 | 2 49 | (-) 2022 | 0.034339 | | 4 2 1 2 | 1 1 2 1 | 3 49 | (-) 2023 | 0.025410 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.036145 | | 4 2 1 2 | 1 1 3 1 | 5 49 | (-) 2025 | -0.024487 | | 4 2 1 2 | 1 4 1 1 | 1 52 | (+) 2075 | -0.012193 | | 4 2 1 2 | 2 4 1 1 | 2 52 | (+) 2076 | 0.028375 | | 4 3 1 3 | 1 2 3 1 | 5 55 | (+) 2133 | 0.007710 | | 4 3 1 3 | 2 2 3 1 | 6 55 | (+) 2134 | -0.021188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.196613 Printed all double excitations greater than 0.007330 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster RSTAR energy : -107.1556343583269637 Iter. 1: Coupled cluster CCSD energy : -107.1457751151560984 Iter. 2: Coupled cluster CCSD energy : -107.1482655110551008 Iter. 3: Coupled cluster CCSD energy : -107.1499664569049770 Iter. 4: Coupled cluster CCSD energy : -107.1497643417304602 Iter. 5: Coupled cluster CCSD energy : -107.1496426473359520 Iter. 6: Coupled cluster CCSD energy : -107.1495894003288356 Iter. 7: Coupled cluster CCSD energy : -107.1495669776934818 Iter. 8: Coupled cluster CCSD energy : -107.1495622009878019 Iter. 9: Coupled cluster CCSD energy : -107.1495638958246701 Iter. 10: Coupled cluster CCSD energy : -107.1495644145970658 Iter. 11: Coupled cluster CCSD energy : -107.1495649396060088 Iter. 12: Coupled cluster CCSD energy : -107.1495649379804007 CCSD energy converged to within 0.10D-07 is -107.149564937980 Final 2-norm of the CC vector function: 4.79650088D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9339065624 Total RSTAR energy: -107.1556343583 Total CCSD energy: -107.1495649380 +--------------------------------------------+ ! 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: 3130 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 0.2097503665 5.7075978101 2 0.2516595564 6.8480048803 3 0.2704996370 7.3606695504 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.939814571513452 @@ 1 2 -106.897905381543694 @@ 1 3 -106.879065301006122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2488 % Double Excitation Contribution : 4.7512 % ||T1||/||T2|| : 4.4774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.900408 | | 1 1 | 2 4 | 38 | | -0.329959 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.083418 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.069518 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.062648 | | 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.051622 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.062648 | | 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.051622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.195191 Printed all double excitations greater than 0.043595 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2727 % Double Excitation Contribution : 4.7273 % ||T1||/||T2|| : 4.4893 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 | 49 | | -0.636024 | | 2 2 | 2 1 | 50 | | -0.249291 | | 3 3 | 1 1 | 54 | | 0.636024 | | 3 3 | 2 1 | 55 | | 0.249291 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.044812 | | 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.044812 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.049130 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.062332 | | 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | -0.047915 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.049130 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.062332 | | 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | 0.047915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195215 Printed all double excitations greater than 0.043485 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0255 % Double Excitation Contribution : 4.9745 % ||T1||/||T2|| : 4.3706 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 | 49 | | 0.659745 | | 3 3 | 1 1 | 54 | | 0.659745 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.044734 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.058846 | | 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | 0.048890 | | 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.063129 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.044981 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.044981 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.044734 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.058846 | | 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | 0.048890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.194962 Printed all double excitations greater than 0.044607 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 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 0.2051142125 5.5814416443 2 0.2438348086 6.6350826609 3 0.2488398138 6.7712757800 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.944450725443474 @@ 1 2 -106.905730129369772 @@ 1 3 -106.900725124181719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3934 % Double Excitation Contribution (+/-): 0.4861 % / 1.1205 % ||T1||/||T2|| : 7.8258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.897169 | | 1 1 | 2 4 | 38 | | -0.350681 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.037090 | | 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | -0.034561 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.026750 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.031432 | | 2 1 2 1 | 4 1 1 4 | 52 37 | (-) 1363 | 0.025820 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.026750 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.031432 | | 3 1 3 1 | 4 1 1 4 | 57 37 | (-) 1633 | 0.025820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.198387 Printed all double excitations greater than 0.025350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5537 % Double Excitation Contribution (+/-): 0.5572 % / 0.8891 % ||T1||/||T2|| : 8.2549 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 | 49 | | 0.628543 | | 2 2 | 2 1 | 50 | | 0.269789 | | 3 3 | 1 1 | 54 | | 0.628543 | | 3 3 | 2 1 | 55 | | 0.269789 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.024251 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.026953 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.024251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.198548 Printed all double excitations greater than 0.024052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4711 % Double Excitation Contribution (+/-): 0.3548 % / 1.1741 % ||T1||/||T2|| : 8.0254 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 | 49 | | 0.641039 | | 2 2 | 2 1 | 50 | | 0.261376 | | 3 3 | 1 1 | 54 | | -0.641039 | | 3 3 | 2 1 | 55 | | -0.261376 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.025298 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.031569 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.024883 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.024883 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.025298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198465 Printed all double excitations greater than 0.024729 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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 0.1922718267 5.2319825479 2 0.2688987918 7.3171083384 3 0.2783327317 7.5738188995 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.957293111324631 @@ 2 2 -106.880666146140129 @@ 2 3 -106.871232206318780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0155 % Double Excitation Contribution : 4.9845 % ||T1||/||T2|| : 4.3660 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 | 21 | | 0.899893 | | 1 2 | 2 1 | 22 | | -0.330431 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.066033 | | 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | -0.053782 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.054722 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.050589 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.080431 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.067706 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.063461 | | 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.051941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.194952 Printed all double excitations greater than 0.044652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1931 % Double Excitation Contribution : 4.8069 % ||T1||/||T2|| : 4.4501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.893042 | | 2 1 | 2 4 | 17 | | 0.368178 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.049497 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.064021 | | 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.051491 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.061487 | | 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.050798 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.078215 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.068088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.195134 Printed all double excitations greater than 0.043849 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3098 % Double Excitation Contribution : 4.6902 % ||T1||/||T2|| : 4.5079 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 | 21 | | 0.296765 | | 1 2 | 2 1 | 22 | | 0.849433 | | 1 2 | 3 1 | 23 | | -0.335001 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | -0.051538 | | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.050886 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.075537 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.065846 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.056547 | | 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.050414 | | 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | 0.055647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.195254 Printed all double excitations greater than 0.043314 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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 0.1900112425 5.1704689226 2 0.2663570781 7.2479447890 3 0.2731905502 7.4338930250 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.959553695526509 @@ 2 2 -106.883207859888500 @@ 2 3 -106.876374387742771 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3583 % Double Excitation Contribution (+/-): 0.4225 % / 1.2192 % ||T1||/||T2|| : 7.7404 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 | 21 | | 0.902142 | | 1 2 | 2 1 | 22 | | -0.361203 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | -0.032709 | | 2 1 1 1 | 4 12 3 3 | 14 36 | (-) 1204 | 0.026978 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.025890 | | 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | -0.026671 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.039652 | | 1 1 2 1 | 2 12 1 3 | 22 36 | (-) 1212 | -0.033858 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.026683 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.032030 | | 1 1 2 1 | 7 12 1 3 | 27 36 | (-) 1217 | -0.026118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198352 Printed all double excitations greater than 0.025625 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4505 % Double Excitation Contribution (+/-): 0.3959 % / 1.1536 % ||T1||/||T2|| : 7.9709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.888768 | | 2 1 | 2 4 | 17 | | 0.386694 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.030904 | | 2 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025390 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.025886 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.030803 | | 2 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025351 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.038082 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.034052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.198444 Printed all double excitations greater than 0.024896 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4611 % Double Excitation Contribution (+/-): 0.3915 % / 1.1473 % ||T1||/||T2|| : 7.9990 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 | 21 | | 0.327010 | | 1 2 | 2 1 | 22 | | 0.832167 | | 1 2 | 3 1 | 23 | | -0.348109 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 4 | 4 38 | (-) 1262 | 0.025377 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.034249 | | 2 1 1 1 | 2 2 3 4 | 12 38 | (-) 1270 | -0.031659 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.028072 | | 2 1 1 1 | 2 2 4 4 | 17 38 | (-) 1275 | -0.024855 | | 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | -0.027653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.198455 Printed all double excitations greater than 0.024810 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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 0.1922718267 5.2319825479 2 0.2688987918 7.3171083384 3 0.2783327317 7.5738188995 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.957293111324631 @@ 3 2 -106.880666146140129 @@ 3 3 -106.871232206318780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0155 % Double Excitation Contribution : 4.9845 % ||T1||/||T2|| : 4.3660 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 | 23 | | 0.899893 | | 1 3 | 2 1 | 24 | | -0.330431 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.063461 | | 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.051941 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.054722 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.050589 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.080431 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.067706 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.066033 | | 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | -0.053782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.194952 Printed all double excitations greater than 0.044652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1931 % Double Excitation Contribution : 4.8069 % ||T1||/||T2|| : 4.4501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.893042 | | 3 1 | 2 4 | 17 | | 0.368178 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.061487 | | 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.050798 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.049497 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.064021 | | 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.051491 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.078215 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.068088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.195134 Printed all double excitations greater than 0.043849 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3098 % Double Excitation Contribution : 4.6902 % ||T1||/||T2|| : 4.5079 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 | 23 | | 0.296765 | | 1 3 | 2 1 | 24 | | 0.849433 | | 1 3 | 3 1 | 25 | | -0.335001 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | 0.055647 | | 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | -0.051538 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.056547 | | 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.050414 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.050886 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.075537 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.065846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.195254 Printed all double excitations greater than 0.043314 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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 0.1900112425 5.1704689226 2 0.2663570781 7.2479447890 3 0.2731905502 7.4338930250 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.959553695526523 @@ 3 2 -106.883207859888500 @@ 3 3 -106.876374387742771 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3583 % Double Excitation Contribution (+/-): 0.4225 % / 1.2192 % ||T1||/||T2|| : 7.7404 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 | 23 | | 0.902142 | | 1 3 | 2 1 | 24 | | -0.361203 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.032030 | | 3 1 1 1 | 2 4 1 4 | 2 40 | (-) 1328 | -0.026118 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.025890 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.039652 | | 3 1 1 1 | 2 4 2 4 | 7 40 | (-) 1333 | -0.033858 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | -0.032709 | | 1 1 3 1 | 6 3 1 4 | 28 39 | (-) 1320 | 0.026978 | | 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | -0.026671 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.026683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198352 Printed all double excitations greater than 0.025625 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4505 % Double Excitation Contribution (+/-): 0.3959 % / 1.1536 % ||T1||/||T2|| : 7.9709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.888768 | | 3 1 | 2 4 | 17 | | 0.386694 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.030803 | | 3 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025351 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.030904 | | 3 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025390 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.038082 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.034052 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.025886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.198444 Printed all double excitations greater than 0.024896 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4611 % Double Excitation Contribution (+/-): 0.3915 % / 1.1473 % ||T1||/||T2|| : 7.9990 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 | 23 | | 0.327010 | | 1 3 | 2 1 | 24 | | 0.832167 | | 1 3 | 3 1 | 25 | | -0.348109 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | -0.027653 | | 3 1 1 1 | 3 5 4 4 | 18 41 | (-) 1378 | 0.025377 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.028072 | | 1 1 3 1 | 4 5 1 4 | 26 41 | (-) 1386 | -0.024855 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.034249 | | 1 1 3 1 | 9 5 1 4 | 31 41 | (-) 1391 | -0.031659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.198455 Printed all double excitations greater than 0.024810 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 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 0.2516591022 6.8479925186 2 0.2528932881 6.8815764264 3 0.3535642158 9.6209717191 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.897905835826379 @@ 4 2 -106.896671649886599 @@ 4 3 -106.796000722178590 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9223 % Double Excitation Contribution : 5.0777 % ||T1||/||T2|| : 4.3236 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 | 14 | | 0.634856 | | 2 3 | 2 1 | 15 | | 0.248826 | | 3 2 | 1 1 | 9 | | 0.634856 | | 3 2 | 2 1 | 10 | | 0.248826 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 1 4 | 1 46 | 1967 | 0.047442 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.056324 | | 3 1 2 1 | 4 5 1 3 | 12 29 | 1672 | 0.047442 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.045892 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.045892 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.056324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.194856 Printed all double excitations greater than 0.045068 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1918 % Double Excitation Contribution : 4.8082 % ||T1||/||T2|| : 4.4495 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 | 14 | | -0.636144 | | 2 3 | 2 1 | 15 | | -0.248452 | | 3 2 | 1 1 | 9 | | 0.636144 | | 3 2 | 2 1 | 10 | | 0.248453 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.044873 | | 4 1 1 1 | 1 10 1 4 | 1 46 | 1967 | -0.047266 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.055462 | | 3 1 2 1 | 4 5 1 3 | 12 29 | 1672 | 0.047266 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.045662 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | 0.044873 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.045662 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.055462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195133 Printed all double excitations greater than 0.043855 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6210 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 | 14 | | -0.262390 | | 2 3 | 2 1 | 15 | | 0.630998 | | 3 2 | 1 1 | 9 | | -0.262379 | | 3 2 | 2 1 | 10 | | 0.630970 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 3 | 4 32 | 1718 | 0.046245 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.046191 | | 4 1 1 1 | 2 12 3 4 | 6 48 | 2008 | 0.046248 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.056312 | | 2 1 3 1 | 3 8 1 3 | 16 32 | 1730 | 0.046760 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.046193 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.056315 | | 4 2 1 2 | 1 1 3 1 | 5 49 | 2025 | 0.046762 | +=============================================================================+ 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: 4418 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 0.2488351793 6.7711496683 2 0.2524071180 6.8683470659 3 0.3526808392 9.5969338182 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.900729758701971 @@ 4 2 -106.897157819955780 @@ 4 3 -106.796884098807041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4711 % Double Excitation Contribution (+/-): 0.3547 % / 1.1742 % ||T1||/||T2|| : 8.0253 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 | 14 | | 0.641033 | | 2 3 | 2 1 | 15 | | 0.261385 | | 3 2 | 1 1 | 9 | | 0.641034 | | 3 2 | 2 1 | 10 | | 0.261385 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.027811 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.027811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198465 Printed all double excitations greater than 0.024730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3950 % Double Excitation Contribution (+/-): 0.3634 % / 1.2416 % ||T1||/||T2|| : 7.8299 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 | 14 | | 0.646298 | | 2 3 | 2 1 | 15 | | 0.253188 | | 3 2 | 1 1 | 9 | | -0.646298 | | 3 2 | 2 1 | 10 | | -0.253188 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.028528 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.028528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198389 Printed all double excitations greater than 0.025337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3497 % Double Excitation Contribution (+/-): 0.4224 % / 1.2278 % ||T1||/||T2|| : 7.7199 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 | 14 | | -0.277455 | | 2 3 | 2 1 | 15 | | 0.635802 | | 3 2 | 1 1 | 9 | | -0.277460 | | 3 2 | 2 1 | 10 | | 0.635813 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.027720 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.027719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198343 Printed all double excitations greater than 0.025693 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster RSTAR energy : -107.1495649379804007 Iter. 1: Coupled cluster CC3 energy : -107.1541694734035701 Iter. 2: Coupled cluster CC3 energy : -107.1535475922798639 Iter. 3: Coupled cluster CC3 energy : -107.1537321351763410 Iter. 4: Coupled cluster CC3 energy : -107.1538125642730250 Iter. 5: Coupled cluster CC3 energy : -107.1538369799975072 Iter. 6: Coupled cluster CC3 energy : -107.1538356146219542 Iter. 7: Coupled cluster CC3 energy : -107.1538349776724459 Iter. 8: Coupled cluster CC3 energy : -107.1538349993035268 Iter. 9: Coupled cluster CC3 energy : -107.1538349211128462 Iter. 10: Coupled cluster CC3 energy : -107.1538350229002390 Iter. 11: Coupled cluster CC3 energy : -107.1538350388850489 Iter. 12: Coupled cluster CC3 energy : -107.1538350204374268 Iter. 13: Coupled cluster CC3 energy : -107.1538350194299056 CC3 energy converged to within 0.10D-07 is -107.153835019430 Final 2-norm of the CC vector function: 2.19695300D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9339065624 Total RSTAR energy: -107.1495649380 Total CC3 energy: -107.1538350194 +--------------------------------------------+ ! 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: 3130 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= 0.270500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2043973445 5.5619346715 2 0.2504159156 6.8141636915 3 0.2626178082 7.1461940782 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.949437674972216 @@ 1 2 -106.903419103836370 @@ 1 3 -106.891217211270714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4739 % Double Excitation Contribution : 10.5261 % ||T1||/||T2|| : 2.9155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.876794 | | 1 1 | 2 4 | 38 | | -0.309697 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.131533 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.068353 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.094649 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.079287 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.102300 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.094649 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.079287 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.102300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.189181 Printed all double excitations greater than 0.064888 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2028 % Double Excitation Contribution : 8.7972 % ||T1||/||T2|| : 3.2198 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 | 49 | | -0.620321 | | 2 2 | 2 1 | 50 | | -0.249095 | | 3 3 | 1 1 | 54 | | 0.620321 | | 3 3 | 2 1 | 55 | | 0.249095 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.073422 | | 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.073422 | | 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | 0.065574 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.080802 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.085538 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.062332 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.062332 | | 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.065574 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.080802 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.085538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.191000 Printed all double excitations greater than 0.059320 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2878 % Double Excitation Contribution : 11.7122 % ||T1||/||T2|| : 2.7456 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 | 49 | | 0.631189 | | 2 2 | 2 1 | 50 | | 0.191387 | | 3 3 | 1 1 | 54 | | 0.631189 | | 3 3 | 2 1 | 55 | | 0.191387 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | 0.072781 | | 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.072781 | | 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.070124 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.080428 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.084402 | | 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.133401 | | 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | -0.074679 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.072762 | | 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | -0.074679 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.072762 | | 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.070124 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.080428 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.084402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.187923 Printed all double excitations greater than 0.068446 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= 0.262618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204459 5.563604 2 0.250443 6.814904 3 0.262698 7.148380 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 -106.891136877925078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5278 % Double Excitation Contribution : 10.4722 % ||T1||/||T2|| : 2.9239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.877053 | | 1 1 | 2 4 | 38 | | -0.309780 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.131212 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.068387 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.094185 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.078979 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.102052 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.094185 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.078979 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.102052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.189238 Printed all double excitations greater than 0.064722 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2327 % Double Excitation Contribution : 8.7673 % ||T1||/||T2|| : 3.2258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | -0.620424 | | 2 2 | 2 1 | 50 | | -0.249131 | | 3 3 | 1 1 | 54 | | 0.620424 | | 3 3 | 2 1 | 55 | | 0.249131 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.073241 | | 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.073241 | | 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | 0.065374 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.080604 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.085414 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.062201 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.062201 | | 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.065374 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.080604 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.085414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.191032 Printed all double excitations greater than 0.059219 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3511 % Double Excitation Contribution : 11.6489 % ||T1||/||T2|| : 2.7540 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 | 49 | | 0.631416 | | 2 2 | 2 1 | 50 | | 0.191431 | | 3 3 | 1 1 | 54 | | 0.631416 | | 3 3 | 2 1 | 55 | | 0.191431 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | 0.072552 | | 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.072552 | | 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.069873 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.080171 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.084249 | | 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.132798 | | 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | -0.074378 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.072589 | | 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | -0.074378 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.072589 | | 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.069873 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.080171 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.084249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.187991 Printed all double excitations greater than 0.068261 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= 0.250443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204562 5.566427 2 0.250487 6.816111 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 -106.903347526446595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6083 % Double Excitation Contribution : 10.3917 % ||T1||/||T2|| : 2.9365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.877433 | | 1 1 | 2 4 | 38 | | -0.309986 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.130738 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.068448 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.093499 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.078502 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.101669 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.093499 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.078502 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.101669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.189323 Printed all double excitations greater than 0.064472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2781 % Double Excitation Contribution : 8.7219 % ||T1||/||T2|| : 3.2350 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 | 49 | | -0.620585 | | 2 2 | 2 1 | 50 | | -0.249174 | | 3 3 | 1 1 | 54 | | 0.620585 | | 3 3 | 2 1 | 55 | | 0.249174 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | 1216 | -0.072967 | | 3 1 3 1 | 1 4 1 4 | 54 40 | 1471 | 0.072967 | | 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | 0.065078 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.080298 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.085228 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.062004 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.062004 | | 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.065078 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.080298 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.085228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.191079 Printed all double excitations greater than 0.059066 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.204562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204913 5.575971 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.204913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204912 5.575928 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 -106.948923415323605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8953 % Double Excitation Contribution : 10.1047 % ||T1||/||T2|| : 2.9827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.878537 | | 1 1 | 2 4 | 38 | | -0.311255 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.128982 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.068612 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.090995 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.076785 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | -0.100271 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.090995 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.076785 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | -0.100271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.189626 Printed all double excitations greater than 0.063576 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 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= 0.248840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2017801609 5.4907174842 2 0.2447091611 6.6588750020 3 0.2488478478 6.7714943963 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.952054858528200 @@ 1 2 -106.909125858345092 @@ 1 3 -106.904987171631433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0014 % Double Excitation Contribution (+/-): 1.5224 % / 2.4761 % ||T1||/||T2|| : 4.8999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.894612 | | 1 1 | 2 4 | 38 | | -0.334697 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.059366 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.046317 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.046810 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.047369 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.051586 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.046317 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.046810 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.047369 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.051586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.195961 Printed all double excitations greater than 0.039993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9717 % Double Excitation Contribution (+/-): 1.4823 % / 1.5460 % ||T1||/||T2|| : 5.6588 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 | 49 | | 0.625711 | | 2 2 | 2 1 | 50 | | 0.270031 | | 3 3 | 1 1 | 54 | | 0.625711 | | 3 3 | 2 1 | 55 | | 0.270031 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | (-) 1216 | -0.035734 | | 3 1 3 1 | 1 4 1 4 | 54 40 | (-) 1471 | -0.035734 | | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.034877 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.058392 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.035401 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.035401 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.034877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.196948 Printed all double excitations greater than 0.034804 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8208 % Double Excitation Contribution (+/-): 0.7809 % / 2.3984 % ||T1||/||T2|| : 5.5185 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 | 49 | | 0.634943 | | 2 2 | 2 1 | 50 | | 0.261898 | | 3 3 | 1 1 | 54 | | -0.634943 | | 3 3 | 2 1 | 55 | | -0.261898 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | (-) 1216 | -0.037266 | | 3 1 3 1 | 1 4 1 4 | 54 40 | (-) 1471 | 0.037266 | | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.036253 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.062406 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | -0.037894 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.037784 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | -0.037894 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.037784 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.036253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196795 Printed all double excitations greater than 0.035661 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= 0.248848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201780 5.490720 2 0.244709 6.658877 3 0.248848 6.771496 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 -106.904987105948905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0014 % Double Excitation Contribution (+/-): 1.5224 % / 2.4761 % ||T1||/||T2|| : 4.8999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.894612 | | 1 1 | 2 4 | 38 | | -0.334697 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.059366 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.046317 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.046810 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.047369 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.051586 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.046317 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.046810 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.047369 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.051586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.195961 Printed all double excitations greater than 0.039993 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9717 % Double Excitation Contribution (+/-): 1.4823 % / 1.5460 % ||T1||/||T2|| : 5.6588 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 | 49 | | 0.625711 | | 2 2 | 2 1 | 50 | | 0.270031 | | 3 3 | 1 1 | 54 | | 0.625711 | | 3 3 | 2 1 | 55 | | 0.270031 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | (-) 1216 | -0.035734 | | 3 1 3 1 | 1 4 1 4 | 54 40 | (-) 1471 | -0.035734 | | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.034877 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.058392 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.035401 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.035401 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.034877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.196948 Printed all double excitations greater than 0.034804 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8208 % Double Excitation Contribution (+/-): 0.7809 % / 2.3984 % ||T1||/||T2|| : 5.5185 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 | 49 | | 0.634943 | | 2 2 | 2 1 | 50 | | 0.261898 | | 3 3 | 1 1 | 54 | | -0.634943 | | 3 3 | 2 1 | 55 | | -0.261898 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | (-) 1216 | -0.037266 | | 3 1 3 1 | 1 4 1 4 | 54 40 | (-) 1471 | 0.037266 | | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.036253 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.062406 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | -0.037894 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.037784 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | -0.037894 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.037784 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.036253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196795 Printed all double excitations greater than 0.035661 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= 0.244709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201816 5.491691 2 0.244724 6.659277 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.909111086889340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0130 % Double Excitation Contribution (+/-): 1.5175 % / 2.4695 % ||T1||/||T2|| : 4.9073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.894673 | | 1 1 | 2 4 | 38 | | -0.334695 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.059275 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.046206 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.046698 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.047306 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.051522 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.046206 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.046698 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.047306 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.051522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.195972 Printed all double excitations greater than 0.039935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9781 % Double Excitation Contribution (+/-): 1.4785 % / 1.5434 % ||T1||/||T2|| : 5.6649 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 | 49 | | 0.625739 | | 2 2 | 2 1 | 50 | | 0.270018 | | 3 3 | 1 1 | 54 | | 0.625739 | | 3 3 | 2 1 | 55 | | 0.270018 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 4 1 4 | 49 40 | (-) 1216 | -0.035687 | | 3 1 3 1 | 1 4 1 4 | 54 40 | (-) 1471 | -0.035687 | | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.034841 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.058276 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.035344 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.035344 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.034841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.196955 Printed all double excitations greater than 0.034767 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.201816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202057 5.498244 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202059 5.498305 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 -106.951776038080652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1332 % Double Excitation Contribution (+/-): 1.4602 % / 2.4066 % ||T1||/||T2|| : 4.9861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.894953 | | 1 1 | 2 4 | 38 | | -0.335409 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.058502 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.044910 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | -0.045567 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | -0.046579 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | -0.050849 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.044910 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | -0.045567 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | -0.046579 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | -0.050849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.196095 Printed all double excitations greater than 0.039328 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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= 0.278333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1881332576 5.1193663546 2 0.2669640298 7.2644607840 3 0.2782025899 7.5702775620 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.965701761854675 @@ 2 2 -106.886870989669646 @@ 2 3 -106.875632429528537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3840 % Double Excitation Contribution : 10.6160 % ||T1||/||T2|| : 2.9017 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 | 21 | | 0.874382 | | 1 2 | 2 1 | 22 | | -0.313295 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.113024 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.099718 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.086249 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.116974 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.066484 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.094748 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.080119 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.102530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.189086 Printed all double excitations greater than 0.065164 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4608 % Double Excitation Contribution : 9.5392 % ||T1||/||T2|| : 3.0795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.867657 | | 2 1 | 2 4 | 17 | | 0.366379 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.090929 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.074013 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.097030 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.087365 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.071975 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.095088 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.116473 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.067457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.190222 Printed all double excitations greater than 0.061771 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7132 % Double Excitation Contribution : 9.2868 % ||T1||/||T2|| : 3.1254 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 | 21 | | 0.276419 | | 1 2 | 2 1 | 22 | | 0.832458 | | 1 2 | 3 1 | 23 | | -0.323831 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.089230 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.073066 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.105101 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.065149 | | 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.080481 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.065229 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.086845 | | 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | 0.091757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.190487 Printed all double excitations greater than 0.060949 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= 0.278203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188134 5.119390 2 0.266965 7.264475 3 0.278203 7.570287 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 -106.875632076814512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3840 % Double Excitation Contribution : 10.6160 % ||T1||/||T2|| : 2.9017 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 | 21 | | 0.874381 | | 1 2 | 2 1 | 22 | | -0.313297 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.113024 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.099718 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.086249 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.116974 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.066484 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.094748 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.080119 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.102530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.189086 Printed all double excitations greater than 0.065164 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4608 % Double Excitation Contribution : 9.5392 % ||T1||/||T2|| : 3.0795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.867657 | | 2 1 | 2 4 | 17 | | 0.366379 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.090929 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.074013 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.097030 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.087365 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.071975 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.095088 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.116473 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.067457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.190222 Printed all double excitations greater than 0.061771 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7132 % Double Excitation Contribution : 9.2868 % ||T1||/||T2|| : 3.1254 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 | 21 | | 0.276420 | | 1 2 | 2 1 | 22 | | 0.832458 | | 1 2 | 3 1 | 23 | | -0.323831 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.089230 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.073066 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | -0.105101 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.065149 | | 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.080481 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.065229 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | -0.086845 | | 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | 0.091757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.190487 Printed all double excitations greater than 0.060949 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= 0.266965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188209 5.121438 2 0.267012 7.265755 Converged root to diff. -0.000047 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.886823433125784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4539 % Double Excitation Contribution : 10.5461 % ||T1||/||T2|| : 2.9124 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 | 21 | | 0.874732 | | 1 2 | 2 1 | 22 | | -0.313411 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.112570 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.099215 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.085892 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.116665 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.066530 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.094134 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.079695 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.102192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.189160 Printed all double excitations greater than 0.064950 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5144 % Double Excitation Contribution : 9.4856 % ||T1||/||T2|| : 3.0891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.867916 | | 2 1 | 2 4 | 17 | | 0.366484 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.090481 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.073680 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.096759 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.086867 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.071625 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.094813 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.116142 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.067481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.190278 Printed all double excitations greater than 0.061598 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.188209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188711 5.135098 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.188711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188709 5.135032 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 -106.965126076704607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8953 % Double Excitation Contribution : 10.1047 % ||T1||/||T2|| : 2.9827 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 | 21 | | 0.876683 | | 1 2 | 2 1 | 22 | | -0.314841 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.109633 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.096004 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.083632 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | -0.114683 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.066773 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.090145 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.076902 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | -0.099910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.189626 Printed all double excitations greater than 0.063576 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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= 0.273191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1869376812 5.0868330675 2 0.2654503160 7.2232705386 3 0.2736666168 7.4468474541 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.966897338191657 @@ 2 2 -106.888384703381647 @@ 2 3 -106.880168402671131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0656 % Double Excitation Contribution (+/-): 1.1903 % / 2.7441 % ||T1||/||T2|| : 4.9413 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 | 21 | | 0.896985 | | 1 2 | 2 1 | 22 | | -0.343493 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | -0.057431 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.050005 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.043222 | | 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | -0.050606 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.059178 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.046058 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.048444 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.041042 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.047389 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.052517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.196026 Printed all double excitations greater than 0.039671 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6018 % Double Excitation Contribution (+/-): 0.9984 % / 2.3997 % ||T1||/||T2|| : 5.3317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.883754 | | 2 1 | 2 4 | 17 | | 0.388130 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.042436 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.040433 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.048259 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.042315 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.044235 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.043818 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.048321 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.058702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.196572 Printed all double excitations greater than 0.036868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6216 % Double Excitation Contribution (+/-): 1.0261 % / 2.3523 % ||T1||/||T2|| : 5.3478 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 | 21 | | 0.303643 | | 1 2 | 2 1 | 22 | | 0.834734 | | 1 2 | 3 1 | 23 | | -0.342404 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.041645 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.049373 | | 2 1 1 1 | 4 2 3 4 | 14 38 | (-) 1272 | 0.040403 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.043769 | | 2 1 1 1 | 2 5 3 4 | 12 41 | (+) 1372 | -0.040191 | | 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | -0.046251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.196593 Printed all double excitations greater than 0.036761 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= 0.273667 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186942 5.086956 2 0.265454 7.223381 3 0.273671 7.446962 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 -106.880164183144885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0656 % Double Excitation Contribution (+/-): 1.1903 % / 2.7441 % ||T1||/||T2|| : 4.9413 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 | 21 | | 0.896984 | | 1 2 | 2 1 | 22 | | -0.343495 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | -0.057431 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.050005 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.043222 | | 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | -0.050606 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.059178 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.046058 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.048444 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.041042 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.047389 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.052516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.196026 Printed all double excitations greater than 0.039671 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6018 % Double Excitation Contribution (+/-): 0.9984 % / 2.3997 % ||T1||/||T2|| : 5.3317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.883754 | | 2 1 | 2 4 | 17 | | 0.388130 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.042436 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.040433 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.048259 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.042315 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.044235 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.043818 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.048321 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.058702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.196572 Printed all double excitations greater than 0.036868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6216 % Double Excitation Contribution (+/-): 1.0261 % / 2.3523 % ||T1||/||T2|| : 5.3478 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 | 21 | | 0.303646 | | 1 2 | 2 1 | 22 | | 0.834733 | | 1 2 | 3 1 | 23 | | -0.342404 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.041645 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | 0.049372 | | 2 1 1 1 | 4 2 3 4 | 14 38 | (-) 1272 | 0.040403 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | 0.043769 | | 2 1 1 1 | 2 5 3 4 | 12 41 | (+) 1372 | -0.040190 | | 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | -0.046251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.196593 Printed all double excitations greater than 0.036761 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= 0.265454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186984 5.088087 2 0.265478 7.224024 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 -106.888357009334882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0867 % Double Excitation Contribution (+/-): 1.1828 % / 2.7304 % ||T1||/||T2|| : 4.9552 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 | 21 | | 0.897079 | | 1 2 | 2 1 | 22 | | -0.343544 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | -0.057264 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.049812 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.043081 | | 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | -0.050435 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.059065 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.045814 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.048223 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.040887 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.047259 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.052390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.196048 Printed all double excitations greater than 0.039564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6173 % Double Excitation Contribution (+/-): 0.9932 % / 2.3896 % ||T1||/||T2|| : 5.3443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.883863 | | 2 1 | 2 4 | 17 | | 0.388067 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.042258 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | -0.040332 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.048164 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (+) 924 | -0.042125 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.044062 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.043715 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.048222 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.058581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.196588 Printed all double excitations greater than 0.036784 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.186984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187427 5.100145 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187431 5.100252 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 -106.966404185060441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2831 % Double Excitation Contribution (+/-): 1.1126 % / 2.6043 % ||T1||/||T2|| : 5.0896 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 | 21 | | 0.897634 | | 1 2 | 2 1 | 22 | | -0.344740 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | -0.055657 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.047995 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.041770 | | 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | -0.048837 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | 0.057969 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (+) 1214 | -0.043496 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.046180 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.039453 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | -0.045960 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | 0.051179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196248 Printed all double excitations greater than 0.038558 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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= 0.278333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1881332576 5.1193663546 2 0.2669640298 7.2644607840 3 0.2782025899 7.5702775620 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.965701761854675 @@ 3 2 -106.886870989669646 @@ 3 3 -106.875632429528537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3840 % Double Excitation Contribution : 10.6160 % ||T1||/||T2|| : 2.9017 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 | 23 | | 0.874382 | | 1 3 | 2 1 | 24 | | -0.313295 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.102530 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.099718 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.086249 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.116974 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.066484 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.113024 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.094748 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.080119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.189086 Printed all double excitations greater than 0.065164 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4608 % Double Excitation Contribution : 9.5392 % ||T1||/||T2|| : 3.0795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.867657 | | 3 1 | 2 4 | 17 | | 0.366379 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.087365 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.071975 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.095088 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.090929 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.074013 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.097030 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.116473 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.067457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.190222 Printed all double excitations greater than 0.061771 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7132 % Double Excitation Contribution : 9.2868 % ||T1||/||T2|| : 3.1254 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 | 23 | | 0.276419 | | 1 3 | 2 1 | 24 | | 0.832458 | | 1 3 | 3 1 | 25 | | -0.323831 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | 0.091757 | | 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.080481 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.065229 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.086845 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.089230 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.073066 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.105101 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.065149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.190487 Printed all double excitations greater than 0.060949 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= 0.278203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188134 5.119390 2 0.266965 7.264475 3 0.278203 7.570287 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 -106.875632076814512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3840 % Double Excitation Contribution : 10.6160 % ||T1||/||T2|| : 2.9017 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 | 23 | | 0.874381 | | 1 3 | 2 1 | 24 | | -0.313297 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.102530 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.099718 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.086249 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.116974 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.066484 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.113024 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.094748 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.080119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.189086 Printed all double excitations greater than 0.065164 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4608 % Double Excitation Contribution : 9.5392 % ||T1||/||T2|| : 3.0795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.867657 | | 3 1 | 2 4 | 17 | | 0.366379 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.087365 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.071975 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.095088 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.090929 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.074013 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.097030 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.116473 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.067457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.190222 Printed all double excitations greater than 0.061771 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7132 % Double Excitation Contribution : 9.2868 % ||T1||/||T2|| : 3.1254 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 | 23 | | 0.276420 | | 1 3 | 2 1 | 24 | | 0.832458 | | 1 3 | 3 1 | 25 | | -0.323831 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | 0.091757 | | 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.080481 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.065229 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | -0.086845 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.089230 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.073066 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | -0.105101 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.065149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.190487 Printed all double excitations greater than 0.060949 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= 0.266965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188209 5.121438 2 0.267012 7.265755 Converged root to diff. -0.000047 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.886823433125784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4539 % Double Excitation Contribution : 10.5461 % ||T1||/||T2|| : 2.9124 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 | 23 | | 0.874732 | | 1 3 | 2 1 | 24 | | -0.313411 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.102192 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.099215 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.085892 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.116665 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.066530 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.112570 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.094134 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.079695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.189160 Printed all double excitations greater than 0.064950 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5144 % Double Excitation Contribution : 9.4856 % ||T1||/||T2|| : 3.0891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.867916 | | 3 1 | 2 4 | 17 | | 0.366484 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.086867 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.071625 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | -0.094813 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.090481 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.073680 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | -0.096759 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.116142 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.067481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.190278 Printed all double excitations greater than 0.061598 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.188209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188711 5.135098 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.188711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188709 5.135032 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 -106.965126076704607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8953 % Double Excitation Contribution : 10.1047 % ||T1||/||T2|| : 2.9827 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 | 23 | | 0.876683 | | 1 3 | 2 1 | 24 | | -0.314841 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | -0.099910 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.096004 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.083632 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | -0.114683 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.066773 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.109633 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.090145 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.076902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.189626 Printed all double excitations greater than 0.063576 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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= 0.273191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1869376812 5.0868330675 2 0.2654503160 7.2232705386 3 0.2736666168 7.4468474541 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.966897338191643 @@ 3 2 -106.888384703381647 @@ 3 3 -106.880168402671131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0656 % Double Excitation Contribution (+/-): 1.1903 % / 2.7441 % ||T1||/||T2|| : 4.9413 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 | 23 | | 0.896985 | | 1 3 | 2 1 | 24 | | -0.343493 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.052517 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.050005 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.043222 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.059178 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | -0.057431 | | 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.048444 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.041042 | | 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | -0.050606 | | 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.046058 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.047389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.196026 Printed all double excitations greater than 0.039671 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6018 % Double Excitation Contribution (+/-): 0.9984 % / 2.3997 % ||T1||/||T2|| : 5.3317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.883754 | | 3 1 | 2 4 | 17 | | 0.388130 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.044235 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.048321 | | 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.042436 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.040433 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.048259 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.058702 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.043818 | | 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.042315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.196572 Printed all double excitations greater than 0.036868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6216 % Double Excitation Contribution (+/-): 1.0261 % / 2.3523 % ||T1||/||T2|| : 5.3478 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 | 23 | | 0.303643 | | 1 3 | 2 1 | 24 | | 0.834734 | | 1 3 | 3 1 | 25 | | -0.342404 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | -0.046251 | | 1 1 3 1 | 1 5 1 4 | 23 41 | (-) 1383 | 0.040403 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.043769 | | 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.041645 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.049373 | | 1 1 3 1 | 4 8 1 4 | 26 44 | (+) 1488 | -0.040191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.196593 Printed all double excitations greater than 0.036761 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= 0.273667 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186942 5.086956 2 0.265454 7.223381 3 0.273671 7.446962 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 -106.880164183144885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0656 % Double Excitation Contribution (+/-): 1.1903 % / 2.7441 % ||T1||/||T2|| : 4.9413 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 | 23 | | 0.896984 | | 1 3 | 2 1 | 24 | | -0.343495 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.052516 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.050005 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.043222 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.059178 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | -0.057431 | | 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.048444 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.041042 | | 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | -0.050606 | | 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.046058 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.047389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.196026 Printed all double excitations greater than 0.039671 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6018 % Double Excitation Contribution (+/-): 0.9984 % / 2.3997 % ||T1||/||T2|| : 5.3317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.883754 | | 3 1 | 2 4 | 17 | | 0.388130 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.044235 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.048321 | | 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.042436 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.040433 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.048259 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.058702 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.043818 | | 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.042315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.196572 Printed all double excitations greater than 0.036868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6216 % Double Excitation Contribution (+/-): 1.0261 % / 2.3523 % ||T1||/||T2|| : 5.3478 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 | 23 | | 0.303646 | | 1 3 | 2 1 | 24 | | 0.834733 | | 1 3 | 3 1 | 25 | | -0.342404 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | -0.046251 | | 1 1 3 1 | 1 5 1 4 | 23 41 | (-) 1383 | 0.040403 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | 0.043769 | | 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.041645 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | 0.049372 | | 1 1 3 1 | 4 8 1 4 | 26 44 | (+) 1488 | -0.040190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.196593 Printed all double excitations greater than 0.036761 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= 0.265454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186984 5.088087 2 0.265478 7.224024 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 -106.888357009334882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0867 % Double Excitation Contribution (+/-): 1.1828 % / 2.7304 % ||T1||/||T2|| : 4.9552 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 | 23 | | 0.897079 | | 1 3 | 2 1 | 24 | | -0.343544 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.052390 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.049812 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.043081 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.059065 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | -0.057264 | | 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.048223 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.040887 | | 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | -0.050435 | | 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.045814 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.047259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.196048 Printed all double excitations greater than 0.039564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6173 % Double Excitation Contribution (+/-): 0.9932 % / 2.3896 % ||T1||/||T2|| : 5.3443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.883863 | | 3 1 | 2 4 | 17 | | 0.388067 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.044062 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | 0.048222 | | 3 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.042258 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | -0.040332 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | 0.048164 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.058581 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | 0.043715 | | 2 2 3 1 | 5 1 1 4 | 18 16 | (+) 2260 | 0.042125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.196588 Printed all double excitations greater than 0.036784 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.186984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187427 5.100145 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187431 5.100252 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 -106.966404185060441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2831 % Double Excitation Contribution (+/-): 1.1126 % / 2.6043 % ||T1||/||T2|| : 5.0896 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 | 23 | | 0.897634 | | 1 3 | 2 1 | 24 | | -0.344740 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | 0.051179 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.047995 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.041770 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | 0.057969 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | -0.055657 | | 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.046180 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.039453 | | 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | -0.048837 | | 3 1 2 2 | 5 6 1 1 | 13 26 | (+) 2435 | 0.043496 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | 0.045960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196248 Printed all double excitations greater than 0.038558 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 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= 0.353564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2500657109 6.8046341368 2 0.2516011317 6.8464150618 3 0.3508686834 9.5476225516 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.903769308538472 @@ 4 2 -106.902233887749830 @@ 4 3 -106.802966336016866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9099 % Double Excitation Contribution : 10.0901 % ||T1||/||T2|| : 2.9851 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 | 14 | | 0.615833 | | 2 3 | 2 1 | 15 | | 0.247544 | | 3 2 | 1 1 | 9 | | 0.615833 | | 3 2 | 2 1 | 10 | | 0.247544 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | 0.075081 | | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.068368 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.079532 | | 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.066526 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.070342 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | 0.075081 | | 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.066526 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.070342 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.068368 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.079532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.189642 Printed all double excitations greater than 0.063530 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1049 % Double Excitation Contribution : 9.8951 % ||T1||/||T2|| : 3.0176 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 | 14 | | -0.617346 | | 2 3 | 2 1 | 15 | | -0.246200 | | 3 2 | 1 1 | 9 | | 0.617347 | | 3 2 | 2 1 | 10 | | 0.246201 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.075106 | | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.066684 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.079059 | | 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | 0.066684 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.070504 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | 0.075106 | | 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.066684 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.070504 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | 0.066684 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.079059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.189847 Printed all double excitations greater than 0.062913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9780 % Double Excitation Contribution : 10.0220 % ||T1||/||T2|| : 2.9963 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 | 14 | | -0.256592 | | 2 3 | 2 1 | 15 | | 0.613522 | | 3 2 | 1 1 | 9 | | -0.256581 | | 3 2 | 2 1 | 10 | | 0.613495 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 3 | 4 32 | 1718 | 0.075401 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.070001 | | 4 1 1 1 | 2 12 3 4 | 6 48 | 2008 | 0.075404 | | 3 1 2 1 | 5 8 1 3 | 13 32 | 1727 | -0.064329 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.078890 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.070004 | | 4 2 1 2 | 2 1 1 1 | 2 49 | 2022 | -0.064332 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.078893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.189713 Printed all double excitations greater than 0.063315 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= 0.350869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250081 6.805060 2 0.251618 6.846876 3 0.350888 9.548157 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 -106.802946689204305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9234 % Double Excitation Contribution : 10.0766 % ||T1||/||T2|| : 2.9873 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 | 14 | | 0.615883 | | 2 3 | 2 1 | 15 | | 0.247559 | | 3 2 | 1 1 | 9 | | 0.615883 | | 3 2 | 2 1 | 10 | | 0.247559 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | 0.075018 | | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.068293 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.079486 | | 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.066449 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.070298 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | 0.075018 | | 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.066449 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.070298 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.068293 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.079486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.189656 Printed all double excitations greater than 0.063487 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1190 % Double Excitation Contribution : 9.8810 % ||T1||/||T2|| : 3.0200 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 | 14 | | -0.617401 | | 2 3 | 2 1 | 15 | | -0.246210 | | 3 2 | 1 1 | 9 | | 0.617401 | | 3 2 | 2 1 | 10 | | 0.246210 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.075041 | | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.066603 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.079014 | | 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | 0.066603 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.070458 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | 0.075041 | | 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.066603 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.070458 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | 0.066603 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.079014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.189862 Printed all double excitations greater than 0.062868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9921 % Double Excitation Contribution : 10.0079 % ||T1||/||T2|| : 2.9987 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 | 14 | | -0.256627 | | 2 3 | 2 1 | 15 | | 0.613565 | | 3 2 | 1 1 | 9 | | -0.256616 | | 3 2 | 2 1 | 10 | | 0.613539 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 3 | 4 32 | 1718 | 0.075341 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | -0.069959 | | 4 1 1 1 | 2 12 3 4 | 6 48 | 2008 | 0.075344 | | 3 1 2 1 | 5 8 1 3 | 13 32 | 1727 | -0.064262 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | -0.078851 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | -0.069962 | | 4 2 1 2 | 2 1 1 1 | 2 49 | 2022 | -0.064264 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | -0.078854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.189728 Printed all double excitations greater than 0.063270 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= 0.251618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250488 6.816130 2 0.251996 6.857158 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= 0.251996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250487 6.816089 2 0.251995 6.857119 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.901840509346741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3896 % Double Excitation Contribution : 9.6104 % ||T1||/||T2|| : 3.0668 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 | 14 | | 0.617587 | | 2 3 | 2 1 | 15 | | 0.247896 | | 3 2 | 1 1 | 9 | | 0.617587 | | 3 2 | 2 1 | 10 | | 0.247896 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | 0.072641 | | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.065889 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.077958 | | 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.063719 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.068605 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | 0.072641 | | 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.063719 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.068605 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.065889 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.077958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.190147 Printed all double excitations greater than 0.062001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6008 % Double Excitation Contribution : 9.3992 % ||T1||/||T2|| : 3.1047 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 | 14 | | -0.619079 | | 2 3 | 2 1 | 15 | | -0.246705 | | 3 2 | 1 1 | 9 | | 0.619079 | | 3 2 | 2 1 | 10 | | 0.246705 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | -0.072678 | | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.063776 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.077456 | | 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | 0.063776 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.068736 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | 0.072678 | | 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.063776 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.068736 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | 0.063776 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.077456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.190369 Printed all double excitations greater than 0.061316 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250490 6.816173 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 -106.903345253550626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3941 % Double Excitation Contribution : 9.6059 % ||T1||/||T2|| : 3.0676 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 | 14 | | 0.617593 | | 2 3 | 2 1 | 15 | | 0.247917 | | 3 2 | 1 1 | 9 | | 0.617593 | | 3 2 | 2 1 | 10 | | 0.247917 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | 1950 | 0.072614 | | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.065842 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.077943 | | 3 1 2 1 | 3 9 1 4 | 11 45 | 1959 | -0.063684 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.068589 | | 2 1 3 1 | 5 4 1 3 | 18 28 | 1660 | 0.072614 | | 2 1 3 1 | 1 5 1 3 | 14 29 | 1674 | -0.063684 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.068589 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.065842 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.077943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.190152 Printed all double excitations greater than 0.061987 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 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= 0.352681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2485183658 6.7625287350 2 0.2513469964 6.8394996898 3 0.3503816257 9.5343690383 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.905316653629711 @@ 4 2 -106.902488023001922 @@ 4 3 -106.803453393683881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6238 % Double Excitation Contribution (+/-): 0.8334 % / 2.5428 % ||T1||/||T2|| : 5.3497 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 | 14 | | 0.634376 | | 2 3 | 2 1 | 15 | | 0.261569 | | 3 2 | 1 1 | 9 | | 0.634376 | | 3 2 | 2 1 | 10 | | 0.261569 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | -0.038568 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040501 | | 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | -0.038568 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.040501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.196595 Printed all double excitations greater than 0.036749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5128 % Double Excitation Contribution (+/-): 0.8645 % / 2.6227 % ||T1||/||T2|| : 5.2608 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 | 14 | | 0.638728 | | 2 3 | 2 1 | 15 | | 0.254843 | | 3 2 | 1 1 | 9 | | -0.638728 | | 3 2 | 2 1 | 10 | | -0.254843 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | -0.038969 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.041257 | | 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | 0.038969 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.041257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.196482 Printed all double excitations greater than 0.037348 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1928 % Double Excitation Contribution (+/-): 1.1742 % / 2.6330 % ||T1||/||T2|| : 5.0266 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 | 14 | | -0.271548 | | 2 3 | 2 1 | 15 | | 0.630444 | | 3 2 | 1 1 | 9 | | -0.271552 | | 3 2 | 2 1 | 10 | | 0.630455 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.041660 | | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.040006 | | 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.041659 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.040005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.196156 Printed all double excitations greater than 0.039024 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= 0.350382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248531 6.762884 2 0.251366 6.840005 3 0.350401 9.534894 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 -106.803434101291487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6285 % Double Excitation Contribution (+/-): 0.8322 % / 2.5394 % ||T1||/||T2|| : 5.3535 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 | 14 | | 0.634390 | | 2 3 | 2 1 | 15 | | 0.261585 | | 3 2 | 1 1 | 9 | | 0.634390 | | 3 2 | 2 1 | 10 | | 0.261585 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | -0.038536 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040480 | | 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | -0.038536 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.040480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196600 Printed all double excitations greater than 0.036723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5177 % Double Excitation Contribution (+/-): 0.8631 % / 2.6192 % ||T1||/||T2|| : 5.2647 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 | 14 | | 0.638737 | | 2 3 | 2 1 | 15 | | 0.254868 | | 3 2 | 1 1 | 9 | | -0.638737 | | 3 2 | 2 1 | 10 | | -0.254868 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | -0.038939 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.041233 | | 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | 0.038939 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.041233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.196487 Printed all double excitations greater than 0.037322 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1984 % Double Excitation Contribution (+/-): 1.1722 % / 2.6294 % ||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 | 14 | | -0.271583 | | 2 3 | 2 1 | 15 | | 0.630452 | | 3 2 | 1 1 | 9 | | -0.271587 | | 3 2 | 2 1 | 10 | | 0.630463 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.041611 | | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | 0.039987 | | 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.041611 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | 0.039986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 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 CC3 excitation energies with Omega= 0.251366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248844 6.771387 2 0.251736 6.850076 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= 0.251736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248847 6.771469 2 0.251739 6.850158 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 -106.902096353932478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8165 % Double Excitation Contribution (+/-): 0.7820 % / 2.4016 % ||T1||/||T2|| : 5.5147 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 | 14 | | 0.635016 | | 2 3 | 2 1 | 15 | | 0.261710 | | 3 2 | 1 1 | 9 | | 0.635016 | | 3 2 | 2 1 | 10 | | 0.261710 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | -0.037301 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.039614 | | 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | -0.037301 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.039614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.196791 Printed all double excitations greater than 0.035685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7068 % Double Excitation Contribution (+/-): 0.8104 % / 2.4828 % ||T1||/||T2|| : 5.4190 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 | 14 | | 0.639381 | | 2 3 | 2 1 | 15 | | 0.254999 | | 3 2 | 1 1 | 9 | | -0.639381 | | 3 2 | 2 1 | 10 | | -0.254999 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | -0.037670 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.040358 | | 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | 0.037670 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.040358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196679 Printed all double excitations greater than 0.036294 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.248847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248848 6.771512 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.904986520497019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8204 % Double Excitation Contribution (+/-): 0.7810 % / 2.3987 % ||T1||/||T2|| : 5.5182 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 | 14 | | 0.635030 | | 2 3 | 2 1 | 15 | | 0.261713 | | 3 2 | 1 1 | 9 | | 0.635030 | | 3 2 | 2 1 | 10 | | 0.261713 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | -0.037272 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.039587 | | 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | -0.037272 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.039587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.196795 Printed all double excitations greater than 0.035663 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9339065624 Total MP2 energy: -107.1502083771 Total CC2 energy: -107.1556343583 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1685551 | 4.58662 | 36993.568 | 91.08 | | ^1A1 | 2 | 0.2187895 | 5.95356 | 48018.735 | 92.04 | | ^1A1 | 3 | 0.2230634 | 6.06986 | 48956.752 | 90.08 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1671799 | 4.54920 | 36691.752 | 96.57 | | ^3A1 | 2 | 0.2149707 | 5.84965 | 47180.608 | 97.19 | | ^3A1 | 3 | 0.2182514 | 5.93892 | 47900.638 | 97.02 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1533924 | 4.17402 | 33665.731 | 90.72 | | ^1B1 | 2 | 0.2346671 | 6.38562 | 51503.476 | 91.42 | | ^1B1 | 3 | 0.2453342 | 6.67588 | 53844.635 | 91.82 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1531789 | 4.16821 | 33618.890 | 96.61 | | ^3B1 | 2 | 0.2338168 | 6.36248 | 51316.860 | 96.89 | | ^3B1 | 3 | 0.2415156 | 6.57197 | 53006.537 | 96.99 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1533924 | 4.17402 | 33665.731 | 90.72 | | ^1B2 | 2 | 0.2346671 | 6.38562 | 51503.476 | 91.42 | | ^1B2 | 3 | 0.2453342 | 6.67588 | 53844.635 | 91.82 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1531789 | 4.16821 | 33618.890 | 96.61 | | ^3B2 | 2 | 0.2338168 | 6.36248 | 51316.860 | 96.89 | | ^3B2 | 3 | 0.2415156 | 6.57197 | 53006.537 | 96.99 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2187902 | 5.95358 | 48018.893 | 91.01 | | ^1A2 | 2 | 0.2204918 | 5.99989 | 48392.360 | 91.45 | | ^1A2 | 3 | 0.3159965 | 8.59870 | 69353.206 | 91.01 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2182516 | 5.93893 | 47900.681 | 97.02 | | ^3A2 | 2 | 0.2199744 | 5.98581 | 48278.799 | 96.85 | | ^3A2 | 3 | 0.3158888 | 8.59577 | 69329.582 | 96.64 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9870792572 2 ^1A1 -106.9368449025 3 ^1A1 -106.9325709804 1 ^3A1 -106.9884544315 2 ^3A1 -106.9406636910 3 ^3A1 -106.9373829907 1 ^1B1 -107.0022419984 2 ^1B1 -106.9209672523 3 ^1B1 -106.9103001458 1 ^3B1 -107.0024554227 2 ^3B1 -106.9218175391 3 ^3B1 -106.9141188010 1 ^1B2 -107.0022419984 2 ^1B2 -106.9209672523 3 ^1B2 -106.9103001458 1 ^3B2 -107.0024554227 2 ^3B2 -106.9218175391 3 ^3B2 -106.9141188010 1 ^1A2 -106.9368441799 2 ^1A2 -106.9351425423 3 ^1A2 -106.8396378987 1 ^3A2 -106.9373827951 2 ^3A2 -106.9356599644 3 ^3A2 -106.8397455375 Total SCF energy: -106.9339065624 Total RSTAR energy: -107.1556343583 Total CCSD energy: -107.1495649380 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2097504 | 5.70760 | 46034.884 | 95.25 | | ^1A1 | 2 | 0.2516596 | 6.84800 | 55232.888 | 95.27 | | ^1A1 | 3 | 0.2704996 | 7.36067 | 59367.808 | 95.03 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2051142 | 5.58144 | 45017.366 | 98.39 | | ^3A1 | 2 | 0.2438348 | 6.63508 | 53515.554 | 98.55 | | ^3A1 | 3 | 0.2488398 | 6.77128 | 54614.026 | 98.47 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1922718 | 5.23198 | 42198.788 | 95.02 | | ^1B1 | 2 | 0.2688988 | 7.31711 | 59016.463 | 95.19 | | ^1B1 | 3 | 0.2783327 | 7.57382 | 61086.973 | 95.31 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1900112 | 5.17047 | 41702.647 | 98.36 | | ^3B1 | 2 | 0.2663571 | 7.24794 | 58458.621 | 98.45 | | ^3B1 | 3 | 0.2731906 | 7.43389 | 59958.395 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1922718 | 5.23198 | 42198.788 | 95.02 | | ^1B2 | 2 | 0.2688988 | 7.31711 | 59016.463 | 95.19 | | ^1B2 | 3 | 0.2783327 | 7.57382 | 61086.973 | 95.31 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1900112 | 5.17047 | 41702.647 | 98.36 | | ^3B2 | 2 | 0.2663571 | 7.24794 | 58458.621 | 98.45 | | ^3B2 | 3 | 0.2731906 | 7.43389 | 59958.395 | 98.46 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2516591 | 6.84799 | 55232.788 | 94.92 | | ^1A2 | 2 | 0.2528933 | 6.88158 | 55503.661 | 95.19 | | ^1A2 | 3 | 0.3535642 | 9.62097 | 77598.375 | 95.08 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2488352 | 6.77115 | 54613.009 | 98.47 | | ^3A2 | 2 | 0.2524071 | 6.86835 | 55396.959 | 98.40 | | ^3A2 | 3 | 0.3526808 | 9.59693 | 77404.496 | 98.35 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9398145715 2 ^1A1 -106.8979053815 3 ^1A1 -106.8790653010 1 ^3A1 -106.9444507254 2 ^3A1 -106.9057301294 3 ^3A1 -106.9007251242 1 ^1B1 -106.9572931113 2 ^1B1 -106.8806661461 3 ^1B1 -106.8712322063 1 ^3B1 -106.9595536955 2 ^3B1 -106.8832078599 3 ^3B1 -106.8763743877 1 ^1B2 -106.9572931113 2 ^1B2 -106.8806661461 3 ^1B2 -106.8712322063 1 ^3B2 -106.9595536955 2 ^3B2 -106.8832078599 3 ^3B2 -106.8763743877 1 ^1A2 -106.8979058358 2 ^1A2 -106.8966716499 3 ^1A2 -106.7960007222 1 ^3A2 -106.9007297587 2 ^3A2 -106.8971578200 3 ^3A2 -106.7968840988 Total SCF energy: -106.9339065624 Total RSTAR energy: -107.1495649380 Total CC3 energy: -107.1538350194 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2049116 | 5.57593 | 44972.898 | 89.90 | | ^1A1 | 2 | 0.2504875 | 6.81611 | 54975.650 | 91.28 | | ^1A1 | 3 | 0.2626981 | 7.14838 | 57655.577 | 88.35 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2020590 | 5.49830 | 44346.820 | 96.13 | | ^3A1 | 2 | 0.2447239 | 6.65928 | 53710.694 | 96.98 | | ^3A1 | 3 | 0.2488479 | 6.77150 | 54615.804 | 96.82 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1887089 | 5.13503 | 41416.825 | 89.90 | | ^1B1 | 2 | 0.2670116 | 7.26575 | 58602.269 | 90.51 | | ^1B1 | 3 | 0.2782029 | 7.57029 | 61058.488 | 90.71 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1874308 | 5.10025 | 41136.313 | 96.28 | | ^3B1 | 2 | 0.2654780 | 7.22402 | 58265.688 | 96.62 | | ^3B1 | 3 | 0.2736708 | 7.44696 | 60063.805 | 96.62 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1887089 | 5.13503 | 41416.825 | 89.90 | | ^1B2 | 2 | 0.2670116 | 7.26575 | 58602.269 | 90.51 | | ^1B2 | 3 | 0.2782029 | 7.57029 | 61058.488 | 90.71 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1874308 | 5.10025 | 41136.313 | 96.28 | | ^3B2 | 2 | 0.2654780 | 7.22402 | 58265.688 | 96.62 | | ^3B2 | 3 | 0.2736708 | 7.44696 | 60063.805 | 96.62 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2504898 | 6.81617 | 54976.149 | 90.39 | | ^1A2 | 2 | 0.2519945 | 6.85712 | 55306.402 | 90.60 | | ^1A2 | 3 | 0.3508883 | 9.54816 | 77011.086 | 89.99 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2488485 | 6.77151 | 54615.932 | 96.82 | | ^3A2 | 2 | 0.2517387 | 6.85016 | 55250.250 | 96.71 | | ^3A2 | 3 | 0.3504009 | 9.53489 | 76904.112 | 96.20 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9489234153 2 ^1A1 -106.9033475264 3 ^1A1 -106.8911368779 1 ^3A1 -106.9517760381 2 ^3A1 -106.9091110869 3 ^3A1 -106.9049871059 1 ^1B1 -106.9651260767 2 ^1B1 -106.8868234331 3 ^1B1 -106.8756320768 1 ^3B1 -106.9664041851 2 ^3B1 -106.8883570093 3 ^3B1 -106.8801641831 1 ^1B2 -106.9651260767 2 ^1B2 -106.8868234331 3 ^1B2 -106.8756320768 1 ^3B2 -106.9664041851 2 ^3B2 -106.8883570093 3 ^3B2 -106.8801641831 1 ^1A2 -106.9033452536 2 ^1A2 -106.9018405093 3 ^1A2 -106.8029466892 1 ^3A2 -106.9049865205 2 ^3A2 -106.9020963539 3 ^3A2 -106.8034341013 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 986.185 137.581 Date and time (Linux) : Wed Oct 9 16:45:36 2019 Host name : nazare070.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 16 minutes 26 seconds Total wall time used in DALTON: 2 minutes 18 seconds Date and time (Linux) : Wed Oct 9 16:45:36 2019 Host name : nazare070.cluster