************************************************************************ *************** 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 16:39:12 2019 Host name : nazare065.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 1.800 ******************************************************************* *********** 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 0.48545441 Isotope 1 3 : 0.00000000 0.00000000 -1.31454559 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 27 15 [9s4p1d|3s2p1d] F 1 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 12.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.3145455933 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4854544067 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 : 0.952519 0.000000 Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 0.952519 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 4.648794 0.000000 1.000000 0.000000 IC 4.648794 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 108711.85 MHz ( 3.626237 cm-1) @ Nuclear repulsion energy : 15.000000000000 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 0.42545288 1.08139329 3.60713973 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.08 seconds Total wall time used in HERMIT: 0.03 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 -26.383914 -2.750428 -1.457488 -0.612589 -0.179786 -0.104995 Huckel EWMO eigenvalues for symmetry : 2 -0.743120 -0.116880 Huckel EWMO eigenvalues for symmetry : 3 -0.743120 -0.116880 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:39:12 2019 Host name : nazare065.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 -106.312291778 1.59D+00 -1.06D+02 4 1 1 0 Virial theorem: -V/T = 1.954421 @ MULPOP Li 0.58; F -0.58; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.421320635 5.29D-01 -1.09D-01 4 1 1 0 Virial theorem: -V/T = 1.978639 @ MULPOP Li 0.55; F -0.55; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.439942362 1.82D-01 -1.86D-02 4 1 1 0 Virial theorem: -V/T = 1.970767 @ MULPOP Li 0.61; F -0.61; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.444726874 6.26D-02 -4.78D-03 4 1 1 0 Virial theorem: -V/T = 1.973430 @ MULPOP Li 0.60; F -0.60; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -106.445715296 1.62D-02 -9.88D-04 4 1 1 0 Virial theorem: -V/T = 1.973262 @ MULPOP Li 0.60; F -0.60; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -106.445801372 3.91D-03 -8.61D-05 4 1 1 0 Virial theorem: -V/T = 1.973242 @ MULPOP Li 0.60; F -0.60; ----------------------------------------------------------------------------- @ 7 -106.445804847 9.62D-04 -3.47D-06 4 1 1 0 Virial theorem: -V/T = 1.973290 @ MULPOP Li 0.60; F -0.60; ----------------------------------------------------------------------------- @ 8 -106.445805003 1.36D-04 -1.56D-07 4 1 1 0 Virial theorem: -V/T = 1.973283 @ MULPOP Li 0.60; F -0.60; ----------------------------------------------------------------------------- @ 9 -106.445805007 1.54D-05 -4.34D-09 4 1 1 0 Virial theorem: -V/T = 1.973283 @ MULPOP Li 0.60; F -0.60; ----------------------------------------------------------------------------- @ 10 -106.445805007 3.77D-06 -3.71D-11 4 1 1 0 Virial theorem: -V/T = 1.973283 @ MULPOP Li 0.60; F -0.60; ----------------------------------------------------------------------------- @ 11 -106.445805007 8.14D-07 -1.85D-12 4 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -106.445805006943 8.14D-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 -26.10824083 -2.51915587 -1.38119557 -0.46908277 0.01437499 0.08164193 0.15427687 0.33846215 0.37965109 0.49481867 0.78825114 1.99310866 2.48665538 4.06805056 4.20782487 8.27979612 2 B1 -0.57109158 0.05450643 0.24425864 0.44416473 1.83727095 3.99549246 3 B2 -0.57109158 0.05450643 0.24425864 0.44416473 1.83727095 3.99549246 4 A2 0.37965109 4.06805056 E(LUMO) : 0.01437499 au (symmetry 1) - E(HOMO) : -0.46908277 au (symmetry 1) ------------------------------------------ gap : 0.48345776 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.033 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.445805006943 @ Nuclear repulsion: 15.000000000000 @ Electronic energy: -121.445805006943 @ Final gradient norm: 0.000000813793 Date and time (Linux) : Wed Oct 9 16:39:12 2019 Host name : nazare065.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 0.0006 0.9169 0.4208 -0.5344 0.1398 -0.2250 0.1544 2 Li :s 0.0019 -0.0188 0.0864 -0.3773 0.0385 -0.3084 0.7660 3 Li :s -0.0002 -0.0038 0.0133 -0.1035 -0.9467 0.6886 -1.4448 4 Li :pz 0.0006 0.0019 -0.0623 0.1212 0.0576 -0.3570 -0.7705 5 Li :pz -0.0002 -0.0011 0.0193 -0.0932 0.5371 1.0059 0.4031 6 Li :dxx -0.0003 0.0042 -0.0275 0.1035 0.0269 0.0692 0.1928 7 Li :dyy -0.0003 0.0042 -0.0275 0.1035 0.0269 0.0692 0.1928 8 Li :dzz -0.0002 0.0051 -0.0340 0.0685 0.0184 -0.0516 0.2529 9 F :s 1.0009 -0.0046 0.0049 0.0147 -0.0073 -0.0070 -0.0194 10 F :s 0.0063 0.2156 -0.9468 0.0874 0.0071 -0.0883 -0.0586 11 F :s -0.0034 -0.0547 -0.0292 -0.0325 0.0874 0.0971 0.2547 12 F :pz -0.0006 -0.1386 0.0124 -1.0487 0.0692 -0.1286 0.0146 13 F :pz 0.0005 0.0470 0.0124 -0.0111 -0.0286 -0.0033 -0.1734 16 F :dzz -0.0007 0.0103 -0.0059 0.0134 0.0016 -0.0027 -0.0031 Orbital 8 9 10 11 12 13 14 1 Li :s -0.4175 0.0000 0.4248 -1.6307 0.9299 -1.6180 0.0000 2 Li :s -0.7720 0.0000 0.9376 -5.3328 1.7959 -3.3542 0.0000 3 Li :s 0.6734 -0.0000 -0.5749 -0.0918 -0.0593 0.4356 -0.0000 4 Li :pz -0.8089 -0.0000 1.3335 -0.5561 -0.4631 -0.9445 0.0000 5 Li :pz 0.4604 0.0000 -0.4660 0.2301 0.0590 0.3288 -0.0000 6 Li :dxx -0.2515 -0.4996 -0.2246 1.3483 -0.3173 0.6026 0.0387 7 Li :dyy -0.2515 0.4996 -0.2246 1.3483 -0.3173 0.6026 -0.0387 8 Li :dzz 0.3369 -0.0000 0.6839 1.2223 -0.7683 0.4334 -0.0000 9 F :s 0.0111 0.0000 0.0558 -0.0137 -0.1305 -0.7455 0.0000 10 F :s 0.2201 0.0000 -0.1158 0.0844 -0.5799 -2.9842 0.0000 11 F :s 0.1152 0.0000 -1.2032 0.8143 0.8468 4.9590 -0.0000 12 F :pz -0.1848 -0.0000 -0.1375 -0.1140 -1.3301 0.2300 -0.0000 13 F :pz -0.0745 0.0000 -0.2340 -0.2195 2.2399 -0.6788 0.0000 14 F :dxx 0.0008 -0.0058 0.0179 -0.0055 -0.0529 -0.1169 -0.5010 15 F :dyy 0.0008 0.0058 0.0179 -0.0055 -0.0529 -0.1169 0.5010 16 F :dzz 0.0071 -0.0000 0.0183 0.0054 0.0148 -0.2052 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :px -0.1602 0.1554 1.2417 0.7839 -0.6896 0.1282 2 Li :px 0.0395 -1.0839 -0.6915 -0.2959 0.2256 -0.0672 3 Li :dxz -0.0244 0.0899 -0.3412 1.1300 -0.4666 0.0094 4 F :px -0.8942 0.0897 -0.2298 -0.2786 -1.4207 0.0719 5 F :px -0.0507 -0.0299 -0.1072 -0.4918 2.1620 -0.1054 6 F :dxz 0.0231 -0.0012 -0.0016 0.0100 0.0175 1.0023 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :py -0.1602 0.1554 1.2417 0.7839 -0.6896 0.1282 2 Li :py 0.0395 -1.0839 -0.6915 -0.2959 0.2256 -0.0672 3 Li :dyz -0.0244 0.0899 -0.3412 1.1300 -0.4666 0.0094 4 F :py -0.8942 0.0897 -0.2298 -0.2786 -1.4207 0.0719 5 F :py -0.0507 -0.0299 -0.1072 -0.4918 2.1620 -0.1054 6 F :dyz 0.0231 -0.0012 -0.0016 0.0100 0.0175 1.0023 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 Li :dxy -0.9992 -0.0774 2 F :dxy -0.0116 1.0021 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 16:39:12 2019 Host name : nazare065.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | 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 : -106.6561383896497546 Iter. 1: Coupled cluster CC2 energy : -106.6557967772832995 Iter. 2: Coupled cluster CC2 energy : -106.6595297060094936 Iter. 3: Coupled cluster CC2 energy : -106.6609653953482990 Iter. 4: Coupled cluster CC2 energy : -106.6613456295156652 Iter. 5: Coupled cluster CC2 energy : -106.6614359870614237 Iter. 6: Coupled cluster CC2 energy : -106.6615238603185958 Iter. 7: Coupled cluster CC2 energy : -106.6615548052381968 Iter. 8: Coupled cluster CC2 energy : -106.6615534862323500 Iter. 9: Coupled cluster CC2 energy : -106.6615524293538755 Iter. 10: Coupled cluster CC2 energy : -106.6615521210923418 Iter. 11: Coupled cluster CC2 energy : -106.6615510670249449 Iter. 12: Coupled cluster CC2 energy : -106.6615507578174658 Iter. 13: Coupled cluster CC2 energy : -106.6615507126808353 Iter. 14: Coupled cluster CC2 energy : -106.6615506272936358 Iter. 15: Coupled cluster CC2 energy : -106.6615506009376730 Iter. 16: Coupled cluster CC2 energy : -106.6615506021371118 CC2 energy converged to within 0.10D-07 is -106.661550602137 Final 2-norm of the CC vector function: 2.96266757D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.4458050069 Total MP2 energy: -106.6561383896 Total CC2 energy: -106.6615506021 +--------------------------------------------+ ! 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. 38 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1441935720 3.9237066877 2 0.2347382139 6.3875517285 3 0.2925759250 7.9613959060 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.517357030157967 @@ 1 2 -106.426812388187969 @@ 1 3 -106.368974677130112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8639 % Double Excitation Contribution : 9.1361 % ||T1||/||T2|| : 3.1537 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 | | 0.855193 | | 1 1 | 2 4 | 38 | | -0.266337 | | 1 1 | 3 4 | 39 | | -0.305706 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.091892 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.115018 | | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.082636 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.082781 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.073403 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.082781 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.073403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.190645 Printed all double excitations greater than 0.060452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7483 % Double Excitation Contribution : 8.2517 % ||T1||/||T2|| : 3.3345 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 | | 0.221530 | | 1 1 | 2 4 | 38 | | 0.899443 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.109752 | | 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.075335 | | 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.061777 | | 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.076772 | | 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.080589 | | 2 1 2 1 | 4 2 1 4 | 52 38 | 1364 | 0.060511 | | 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.076772 | | 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.080589 | | 3 1 3 1 | 4 2 1 4 | 57 38 | 1634 | 0.060511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.191571 Printed all double excitations greater than 0.057452 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4497 % Double Excitation Contribution : 9.5503 % ||T1||/||T2|| : 3.0775 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 | | 0.339267 | | 1 1 | 3 4 | 39 | | 0.880355 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.093349 | | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.107362 | | 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | 0.091134 | | 1 1 1 1 | 8 3 4 4 | 44 39 | 985 | 0.062795 | | 2 1 2 1 | 2 3 1 4 | 50 39 | 1264 | 0.086380 | | 2 1 2 1 | 3 3 1 4 | 51 39 | 1314 | 0.076899 | | 3 1 3 1 | 2 3 1 4 | 55 39 | 1524 | 0.086380 | | 3 1 3 1 | 3 3 1 4 | 56 39 | 1579 | 0.076899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.190210 Printed all double excitations greater than 0.061807 -------------------------- 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. 38 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1449263957 3.9436478353 2 0.2326874610 6.3317479028 3 0.2919572180 7.9445600320 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.516624206446451 @@ 1 2 -106.428863141111691 @@ 1 3 -106.369593384133495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2241 % Double Excitation Contribution (+/-): 0.9156 % / 1.8603 % ||T1||/||T2|| : 5.9181 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 | | 0.876592 | | 1 1 | 2 4 | 38 | | -0.300964 | | 1 1 | 3 4 | 39 | | -0.314300 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.037012 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.042185 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.036328 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.043068 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.033993 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.037650 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.036328 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.043068 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.033993 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.037650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.197205 Printed all double excitations greater than 0.033322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9241 % Double Excitation Contribution (+/-): 0.9659 % / 2.1100 % ||T1||/||T2|| : 5.6135 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 | | 0.247699 | | 1 1 | 2 4 | 38 | | 0.915746 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.061302 | | 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.045512 | | 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | 0.035530 | | 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.039232 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | 0.035999 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.040979 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | 0.035530 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.039232 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | 0.035999 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.040979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.196900 Printed all double excitations greater than 0.035076 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4721 % Double Excitation Contribution (+/-): 1.0785 % / 2.4493 % ||T1||/||T2|| : 5.2293 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 | | 0.350131 | | 1 1 | 3 4 | 39 | | 0.907359 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.050387 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.048960 | | 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | 0.042289 | | 2 1 2 1 | 2 3 1 4 | 50 39 | (+) 1264 | 0.039016 | | 2 1 2 1 | 2 3 1 4 | 50 39 | (-) 1264 | 0.044659 | | 2 1 2 1 | 3 3 1 4 | 51 39 | (-) 1314 | 0.039532 | | 3 1 3 1 | 2 3 1 4 | 55 39 | (+) 1524 | 0.039016 | | 3 1 3 1 | 2 3 1 4 | 55 39 | (-) 1524 | 0.044659 | | 3 1 3 1 | 3 3 1 4 | 56 39 | (-) 1579 | 0.039532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196440 Printed all double excitations greater than 0.037565 ******************************************************************************* -------------------------- 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. 16 Start vector guessed from diagonal ... selected element no. 21 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 0.2217311566 6.0336116932 2 0.2949831826 8.0269007171 3 0.3370892818 9.1726659598 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.439819445550967 @@ 2 2 -106.366567419540402 @@ 2 3 -106.324461320347595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7618 % Double Excitation Contribution : 9.2382 % ||T1||/||T2|| : 3.1344 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 | | 0.914593 | | 2 1 | 2 4 | 17 | | -0.252283 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.088276 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.084477 | | 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.061587 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.086084 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.083045 | | 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.061507 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.101664 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.115793 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.087494 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.064531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.190538 Printed all double excitations greater than 0.060789 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1531 % Double Excitation Contribution : 7.8469 % ||T1||/||T2|| : 3.4269 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 | | 0.862247 | | 1 2 | 2 1 | 22 | | -0.287842 | | 1 2 | 3 1 | 23 | | -0.287746 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 12 2 3 | 7 36 | 1197 | -0.085964 | | 2 1 1 1 | 3 12 2 3 | 8 36 | 1198 | 0.081028 | | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.069857 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.098533 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.078918 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.081244 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.068165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191993 Printed all double excitations greater than 0.056025 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8400 % Double Excitation Contribution : 8.1600 % ||T1||/||T2|| : 3.3548 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 | | 0.240498 | | 2 1 | 2 4 | 17 | | 0.923581 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.089359 | | 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.092538 | | 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | 0.079259 | | 2 1 1 1 | 5 5 4 3 | 20 29 | 972 | 0.059919 | | 1 1 2 1 | 6 5 1 3 | 26 29 | 978 | 0.092381 | | 1 1 2 1 | 7 5 1 3 | 27 29 | 979 | 0.073201 | | 1 1 2 1 | 8 5 1 3 | 28 29 | 980 | 0.057485 | | 1 1 2 1 | 11 5 1 3 | 31 29 | 983 | 0.081827 | | 1 1 2 1 | 12 5 1 3 | 32 29 | 984 | 0.072069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.191666 Printed all double excitations greater than 0.057131 ******************************************************************************* -------------------------- 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. 16 Start vector guessed from diagonal ... selected element no. 21 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 0.2210058373 6.0138747520 2 0.2931122779 7.9759908107 3 0.3342171381 9.0945109557 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.440544764815343 @@ 2 2 -106.368438324232557 @@ 2 3 -106.327333463987955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7266 % Double Excitation Contribution (+/-): 0.9459 % / 2.3274 % ||T1||/||T2|| : 5.4360 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 | | 0.938212 | | 2 1 | 2 4 | 17 | | -0.276454 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (+) 920 | 0.036456 | | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.044366 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.039064 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.043003 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.040160 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.044084 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.038685 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.042521 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.047686 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.056285 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.045405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.196699 Printed all double excitations greater than 0.036185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4237 % Double Excitation Contribution (+/-): 0.7563 % / 1.8201 % ||T1||/||T2|| : 6.1494 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 | | 0.873517 | | 1 2 | 2 1 | 22 | | -0.319703 | | 1 2 | 3 1 | 23 | | -0.294193 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 12 2 3 | 7 36 | (-) 1197 | 0.037819 | | 2 1 1 1 | 3 12 2 3 | 8 36 | (-) 1198 | -0.039077 | | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | -0.035531 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.043912 | | 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | -0.032799 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.039328 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.035063 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.040973 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.034429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197407 Printed all double excitations greater than 0.032102 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1456 % Double Excitation Contribution (+/-): 0.8164 % / 2.0380 % ||T1||/||T2|| : 5.8339 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 | | 0.263828 | | 2 1 | 2 4 | 17 | | 0.942380 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.041700 | | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.045884 | | 2 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | -0.039822 | | 1 1 2 1 | 6 5 1 3 | 26 29 | (-) 978 | -0.039639 | | 1 1 2 1 | 7 5 1 3 | 27 29 | (+) 979 | 0.034350 | | 1 1 2 1 | 7 5 1 3 | 27 29 | (-) 979 | -0.036827 | | 1 1 2 1 | 11 5 1 3 | 31 29 | (+) 983 | 0.037111 | | 1 1 2 1 | 11 5 1 3 | 31 29 | (-) 983 | -0.041511 | | 1 1 2 1 | 12 5 1 3 | 32 29 | (-) 984 | -0.036597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197125 Printed all double excitations greater than 0.033790 ******************************************************************************* -------------------------- 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. 16 Start vector guessed from diagonal ... selected element no. 23 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 0.2217311566 6.0336116932 2 0.2949831826 8.0269007171 3 0.3370892818 9.1726659598 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.439819445550967 @@ 3 2 -106.366567419540388 @@ 3 3 -106.324461320347595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7618 % Double Excitation Contribution : 9.2382 % ||T1||/||T2|| : 3.1344 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 | | 0.914593 | | 3 1 | 2 4 | 17 | | -0.252283 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.086084 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.083045 | | 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.061507 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.088276 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.084477 | | 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.061587 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.101664 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.115793 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.087494 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.064531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.190538 Printed all double excitations greater than 0.060789 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1531 % Double Excitation Contribution : 7.8469 % ||T1||/||T2|| : 3.4269 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 | | 0.862247 | | 1 3 | 2 1 | 24 | | -0.287842 | | 1 3 | 3 1 | 25 | | -0.287746 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.068165 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.098533 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.078918 | | 4 1 2 1 | 1 3 1 4 | 21 39 | 1313 | -0.085964 | | 4 1 2 1 | 2 3 1 4 | 22 39 | 1314 | 0.081028 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.069857 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.081244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191993 Printed all double excitations greater than 0.056025 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8400 % Double Excitation Contribution : 8.1600 % ||T1||/||T2|| : 3.3548 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 | | 0.240498 | | 3 1 | 2 4 | 17 | | 0.923581 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.089359 | | 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.092538 | | 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | 0.079259 | | 3 1 1 1 | 5 5 4 3 | 20 29 | 972 | 0.059919 | | 1 1 3 1 | 4 5 1 3 | 26 29 | 978 | 0.081827 | | 1 1 3 1 | 5 5 1 3 | 27 29 | 979 | 0.072069 | | 1 1 3 1 | 9 5 1 3 | 31 29 | 983 | 0.092381 | | 1 1 3 1 | 10 5 1 3 | 32 29 | 984 | 0.073201 | | 1 1 3 1 | 11 5 1 3 | 33 29 | 985 | 0.057485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.191666 Printed all double excitations greater than 0.057131 ******************************************************************************* -------------------------- 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. 16 Start vector guessed from diagonal ... selected element no. 23 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 0.2210058373 6.0138747520 2 0.2931122779 7.9759908107 3 0.3342171381 9.0945109557 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.440544764815343 @@ 3 2 -106.368438324232557 @@ 3 3 -106.327333463987955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7266 % Double Excitation Contribution (+/-): 0.9459 % / 2.3274 % ||T1||/||T2|| : 5.4360 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 | | 0.938212 | | 3 1 | 2 4 | 17 | | -0.276454 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.044084 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.042521 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.036456 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.044366 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.039064 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.043003 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.047686 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.056285 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.045405 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.040160 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.038685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.196699 Printed all double excitations greater than 0.036185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4237 % Double Excitation Contribution (+/-): 0.7563 % / 1.8201 % ||T1||/||T2|| : 6.1494 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 | | 0.873517 | | 1 3 | 2 1 | 24 | | -0.319703 | | 1 3 | 3 1 | 25 | | -0.294193 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.034429 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.043912 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.039328 | | 4 1 2 1 | 1 3 1 4 | 21 39 | (-) 1313 | 0.037819 | | 4 1 2 1 | 2 3 1 4 | 22 39 | (-) 1314 | -0.039077 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | -0.035531 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.040973 | | 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | -0.032799 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.035063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197407 Printed all double excitations greater than 0.032102 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1456 % Double Excitation Contribution (+/-): 0.8164 % / 2.0380 % ||T1||/||T2|| : 5.8339 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 | | 0.263828 | | 3 1 | 2 4 | 17 | | 0.942380 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.041700 | | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.045884 | | 3 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | -0.039822 | | 1 1 3 1 | 4 5 1 3 | 26 29 | (-) 978 | -0.041511 | | 1 1 3 1 | 5 5 1 3 | 27 29 | (-) 979 | -0.036597 | | 1 1 3 1 | 9 5 1 3 | 31 29 | (-) 983 | -0.039639 | | 1 1 3 1 | 10 5 1 3 | 32 29 | (+) 984 | 0.034350 | | 1 1 3 1 | 10 5 1 3 | 32 29 | (-) 984 | -0.036827 | | 2 2 3 1 | 4 3 1 4 | 17 18 | (+) 2295 | -0.037111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197125 Printed all double excitations greater than 0.033790 ******************************************************************************* -------------------------- 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 0.3685754197 10.0294473568 2 0.3700703609 10.0701267748 3 0.4584611291 12.4753619289 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.292975182398763 @@ 4 2 -106.291480241250056 @@ 4 3 -106.203089473051989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0779 % Double Excitation Contribution : 7.9221 % ||T1||/||T2|| : 3.4092 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 | | 0.651889 | | 3 2 | 1 1 | 9 | | 0.651842 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.068183 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.062550 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.060215 | | 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.059480 | | 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.067745 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.060211 | | 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.059487 | | 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.067749 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.068187 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.062555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.191914 Printed all double excitations greater than 0.056293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2590 % Double Excitation Contribution : 7.7410 % ||T1||/||T2|| : 3.4523 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 | | 0.653077 | | 3 2 | 1 1 | 9 | | -0.653037 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.067376 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.062427 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.060007 | | 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | 0.059715 | | 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | -0.067999 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.060004 | | 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.059717 | | 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.068006 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.067379 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.062431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.192103 Printed all double excitations greater than 0.055645 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9664 % Double Excitation Contribution : 8.0336 % ||T1||/||T2|| : 3.3834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | -0.956199 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | 0.087359 | | 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | -0.096879 | | 4 1 1 1 | 2 11 1 2 | 2 23 | 1554 | -0.086665 | | 4 1 1 1 | 1 11 2 2 | 3 23 | 1555 | -0.081595 | | 4 1 1 1 | 2 11 2 2 | 4 23 | 1556 | -0.063583 | | 4 1 1 1 | 1 11 4 2 | 7 23 | 1559 | -0.086665 | | 4 1 1 1 | 2 11 4 2 | 8 23 | 1560 | -0.081595 | | 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | -0.080021 | | 3 1 2 1 | 1 11 1 2 | 9 23 | 1561 | -0.063583 | | 2 1 3 1 | 1 10 1 2 | 14 22 | 1548 | -0.064765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.191798 Printed all double excitations greater than 0.056687 ******************************************************************************* -------------------------- 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 0.3665053123 9.9731168678 2 0.3696822648 10.0595661427 3 0.4594171889 12.5013776397 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.295045289842250 @@ 4 2 -106.291868337350635 @@ 4 3 -106.202133413241100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0588 % Double Excitation Contribution (+/-): 0.9987 % / 1.9425 % ||T1||/||T2|| : 5.7445 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 | | 0.662013 | | 2 3 | 2 1 | 15 | | -0.200626 | | 3 2 | 1 1 | 9 | | 0.662022 | | 3 2 | 2 1 | 10 | | -0.200629 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 5 1 4 3 | 20 11 | (-) 360 | 0.007194 | | 3 2 1 1 | 1 5 3 4 | 11 20 | (-) 657 | -0.007194 | | 1 2 3 1 | 12 1 1 3 | 34 11 | (-) 374 | 0.006912 | | 3 1 1 2 | 1 2 3 1 | 11 22 | (-) 725 | -0.006912 | | 4 1 1 1 | 2 4 3 3 | 6 28 | (+) 1648 | -0.008979 | | 4 1 1 1 | 2 4 3 3 | 6 28 | (-) 1648 | 0.009752 | | 4 1 1 1 | 2 4 4 3 | 8 28 | (+) 1650 | 0.010322 | | 4 1 1 1 | 2 4 4 3 | 8 28 | (-) 1650 | -0.011941 | | 4 1 1 1 | 2 5 1 3 | 2 29 | (+) 1662 | 0.013750 | | 4 1 1 1 | 2 5 1 3 | 2 29 | (-) 1662 | -0.014230 | | 4 1 1 1 | 2 5 2 3 | 4 29 | (+) 1664 | 0.017525 | | 4 1 1 1 | 2 5 2 3 | 4 29 | (-) 1664 | -0.018248 | | 4 1 1 1 | 1 9 1 3 | 1 33 | (-) 1733 | 0.007266 | | 4 1 1 1 | 2 8 4 4 | 8 44 | (+) 1938 | -0.008979 | | 4 1 1 1 | 2 8 4 4 | 8 44 | (-) 1938 | 0.009752 | | 4 1 1 1 | 2 9 1 4 | 2 45 | (+) 1950 | 0.025016 | | 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | -0.026595 | | 4 1 1 1 | 2 9 2 4 | 4 45 | (+) 1952 | 0.013749 | | 4 1 1 1 | 2 9 2 4 | 4 45 | (-) 1952 | -0.014230 | | 4 1 1 1 | 2 9 3 4 | 6 45 | (+) 1954 | 0.017525 | | 4 1 1 1 | 2 9 3 4 | 6 45 | (-) 1954 | -0.018248 | | 4 1 1 1 | 1 10 1 4 | 1 46 | (-) 1967 | -0.021219 | | 3 1 2 1 | 3 4 1 3 | 11 28 | (+) 1653 | 0.008573 | | 3 1 2 1 | 3 4 1 3 | 11 28 | (-) 1653 | -0.009012 | | 3 1 2 1 | 1 5 1 3 | 9 29 | (-) 1669 | 0.016795 | | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.033760 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.031445 | | 3 1 2 1 | 4 5 1 3 | 12 29 | (-) 1672 | -0.021219 | | 3 1 2 1 | 2 8 1 4 | 10 44 | (+) 1940 | 0.010323 | | 3 1 2 1 | 2 8 1 4 | 10 44 | (-) 1940 | -0.011941 | | 3 1 2 1 | 5 8 1 4 | 13 44 | (+) 1943 | 0.008573 | | 3 1 2 1 | 5 8 1 4 | 13 44 | (-) 1943 | -0.009012 | | 3 1 2 1 | 3 9 1 4 | 11 45 | (-) 1959 | 0.014924 | | 3 1 2 1 | 4 9 1 4 | 12 45 | (-) 1960 | -0.029721 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.027852 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | -0.026199 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | 0.030058 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | 0.030662 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | -0.034213 | | 2 1 3 1 | 5 4 1 3 | 18 28 | (+) 1660 | 0.025017 | | 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | -0.026595 | | 2 1 3 1 | 1 5 1 3 | 14 29 | (-) 1674 | 0.014924 | | 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.024572 | | 2 1 3 1 | 2 5 1 3 | 15 29 | (-) 1675 | -0.029722 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (+) 1676 | 0.025502 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.027853 | | 2 1 3 1 | 4 5 1 3 | 17 29 | (+) 1677 | 0.018782 | | 2 1 3 1 | 4 5 1 3 | 17 29 | (-) 1677 | -0.019216 | | 2 1 3 1 | 1 8 1 3 | 14 32 | (-) 1728 | 0.007810 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.026200 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.030058 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | 0.030662 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | -0.034213 | | 2 1 3 1 | 1 9 1 4 | 14 45 | (-) 1962 | -0.019216 | | 2 1 3 1 | 3 9 1 4 | 16 45 | (-) 1964 | 0.016795 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.033759 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.031445 | | 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.024571 | | 2 1 3 1 | 3 12 1 4 | 16 48 | (-) 2018 | 0.007266 | | 4 2 1 2 | 1 1 2 1 | 3 49 | (-) 2023 | 0.007810 | | 4 2 1 2 | 1 4 1 1 | 1 52 | (+) 2075 | -0.025502 | | 4 3 1 3 | 1 2 3 1 | 5 55 | (+) 2133 | -0.018782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.197037 Printed all double excitations greater than 0.006860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9283 % Double Excitation Contribution (+/-): 1.0364 % / 2.0353 % ||T1||/||T2|| : 5.6174 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 | | -0.668442 | | 3 2 | 1 1 | 9 | | 0.668451 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 5 1 4 3 | 20 11 | (-) 360 | 0.007276 | | 3 2 1 1 | 1 5 3 4 | 11 20 | (-) 657 | 0.007275 | | 4 1 1 1 | 2 4 3 3 | 6 28 | (+) 1648 | -0.009096 | | 4 1 1 1 | 2 4 3 3 | 6 28 | (-) 1648 | 0.009883 | | 4 1 1 1 | 2 4 4 3 | 8 28 | (+) 1650 | 0.010457 | | 4 1 1 1 | 2 4 4 3 | 8 28 | (-) 1650 | -0.012098 | | 4 1 1 1 | 2 5 1 3 | 2 29 | (+) 1662 | 0.013947 | | 4 1 1 1 | 2 5 1 3 | 2 29 | (-) 1662 | -0.014438 | | 4 1 1 1 | 2 5 2 3 | 4 29 | (+) 1664 | 0.017753 | | 4 1 1 1 | 2 5 2 3 | 4 29 | (-) 1664 | -0.018488 | | 4 1 1 1 | 1 9 1 3 | 1 33 | (-) 1733 | 0.007319 | | 4 1 1 1 | 2 8 4 4 | 8 44 | (+) 1938 | 0.009096 | | 4 1 1 1 | 2 8 4 4 | 8 44 | (-) 1938 | -0.009883 | | 4 1 1 1 | 2 9 1 4 | 2 45 | (+) 1950 | -0.025381 | | 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | 0.027004 | | 4 1 1 1 | 2 9 2 4 | 4 45 | (+) 1952 | -0.013946 | | 4 1 1 1 | 2 9 2 4 | 4 45 | (-) 1952 | 0.014437 | | 4 1 1 1 | 2 9 3 4 | 6 45 | (+) 1954 | -0.017753 | | 4 1 1 1 | 2 9 3 4 | 6 45 | (-) 1954 | 0.018488 | | 4 1 1 1 | 1 10 1 4 | 1 46 | (-) 1967 | 0.021501 | | 3 1 2 1 | 3 4 1 3 | 11 28 | (+) 1653 | 0.008675 | | 3 1 2 1 | 3 4 1 3 | 11 28 | (-) 1653 | -0.009124 | | 3 1 2 1 | 1 5 1 3 | 9 29 | (-) 1669 | 0.019381 | | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.034793 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.032062 | | 3 1 2 1 | 4 5 1 3 | 12 29 | (-) 1672 | -0.021502 | | 3 1 2 1 | 2 8 1 4 | 10 44 | (+) 1940 | -0.010457 | | 3 1 2 1 | 2 8 1 4 | 10 44 | (-) 1940 | 0.012099 | | 3 1 2 1 | 5 8 1 4 | 13 44 | (+) 1943 | -0.008675 | | 3 1 2 1 | 5 8 1 4 | 13 44 | (-) 1943 | 0.009123 | | 3 1 2 1 | 3 9 1 4 | 11 45 | (-) 1959 | -0.015585 | | 3 1 2 1 | 4 9 1 4 | 12 45 | (-) 1960 | 0.030369 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.028291 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | -0.026641 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | 0.030539 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | 0.031183 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | -0.034773 | | 2 1 3 1 | 5 4 1 3 | 18 28 | (+) 1660 | 0.025381 | | 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | -0.027005 | | 2 1 3 1 | 1 5 1 3 | 14 29 | (-) 1674 | 0.015584 | | 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.025556 | | 2 1 3 1 | 2 5 1 3 | 15 29 | (-) 1675 | -0.030369 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (+) 1676 | 0.026442 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.028291 | | 2 1 3 1 | 4 5 1 3 | 17 29 | (+) 1677 | 0.019135 | | 2 1 3 1 | 4 5 1 3 | 17 29 | (-) 1677 | -0.019337 | | 2 1 3 1 | 1 8 1 3 | 14 32 | (-) 1728 | 0.008247 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | 0.026639 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | -0.030538 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | -0.031184 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | 0.034774 | | 2 1 3 1 | 1 9 1 4 | 14 45 | (-) 1962 | 0.019337 | | 2 1 3 1 | 3 9 1 4 | 16 45 | (-) 1964 | -0.019382 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.034793 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.032062 | | 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | 0.025556 | | 2 1 3 1 | 3 12 1 4 | 16 48 | (-) 2018 | -0.007319 | | 4 2 1 2 | 1 1 2 1 | 3 49 | (-) 2023 | -0.008247 | | 4 2 1 2 | 1 4 1 1 | 1 52 | (+) 2075 | 0.026442 | | 4 3 1 3 | 1 2 3 1 | 5 55 | (+) 2133 | 0.019135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.196904 Printed all double excitations greater than 0.007010 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0705 % Double Excitation Contribution (+/-): 0.8550 % / 2.0745 % ||T1||/||T2|| : 5.7563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | -0.978059 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 4 | 33 17 | (+) 577 | 0.036467 | | 1 2 3 1 | 11 3 1 4 | 33 18 | (+) 611 | 0.035116 | | 3 1 1 2 | 2 1 4 1 | 17 21 | (+) 697 | 0.036467 | | 3 1 1 2 | 3 1 4 1 | 18 21 | (+) 698 | 0.035116 | | 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.043601 | | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | 0.049069 | | 4 1 1 1 | 2 11 1 2 | 2 23 | (-) 1554 | 0.044420 | | 4 1 1 1 | 1 11 2 2 | 3 23 | (-) 1555 | 0.041737 | | 4 1 1 1 | 1 11 4 2 | 7 23 | (-) 1559 | 0.044420 | | 4 1 1 1 | 2 11 4 2 | 8 23 | (-) 1560 | 0.041737 | | 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.041167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197049 Printed all double excitations greater than 0.034232 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 : -106.6615506021371118 Iter. 1: Coupled cluster CCSD energy : -106.6532387165307512 Iter. 2: Coupled cluster CCSD energy : -106.6555304878200019 Iter. 3: Coupled cluster CCSD energy : -106.6569318400212865 Iter. 4: Coupled cluster CCSD energy : -106.6566771769494295 Iter. 5: Coupled cluster CCSD energy : -106.6565227498492732 Iter. 6: Coupled cluster CCSD energy : -106.6564853577547609 Iter. 7: Coupled cluster CCSD energy : -106.6564705765619010 Iter. 8: Coupled cluster CCSD energy : -106.6564817516876502 Iter. 9: Coupled cluster CCSD energy : -106.6564853661979129 Iter. 10: Coupled cluster CCSD energy : -106.6564855943540806 Iter. 11: Coupled cluster CCSD energy : -106.6564863248226800 Iter. 12: Coupled cluster CCSD energy : -106.6564865446691783 Iter. 13: Coupled cluster CCSD energy : -106.6564864820147847 Iter. 14: Coupled cluster CCSD energy : -106.6564864294941231 Iter. 15: Coupled cluster CCSD energy : -106.6564864143741858 Iter. 16: Coupled cluster CCSD energy : -106.6564864199778526 CCSD energy converged to within 0.10D-07 is -106.656486419978 Final 2-norm of the CC vector function: 1.44447166D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.4458050069 Total RSTAR energy: -106.6615506021 Total CCSD energy: -106.6564864200 +--------------------------------------------+ ! 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 0.1846718105 5.0251755876 2 0.2778401150 7.5604141186 3 0.3410218069 9.2796754126 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.471814609503653 @@ 1 2 -106.378646304962118 @@ 1 3 -106.315464613038330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0438 % Double Excitation Contribution : 4.9562 % ||T1||/||T2|| : 4.3791 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 | | 0.844133 | | 1 1 | 2 4 | 38 | | -0.321391 | | 1 1 | 3 4 | 39 | | -0.331194 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.063123 | | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.046675 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.054859 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.054646 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.055217 | | 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.050354 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.054646 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.055217 | | 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.050354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.194981 Printed all double excitations greater than 0.044525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3758 % Double Excitation Contribution : 4.6242 % ||T1||/||T2|| : 4.5415 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 | | 0.270752 | | 1 1 | 2 4 | 38 | | 0.885327 | | 1 1 | 3 4 | 39 | | -0.232124 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.056159 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.050451 | | 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.059463 | | 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.050648 | | 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.058793 | | 2 1 2 1 | 4 2 1 4 | 52 38 | 1364 | 0.052830 | | 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.050648 | | 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.058793 | | 3 1 3 1 | 4 2 1 4 | 57 38 | 1634 | 0.052830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.195321 Printed all double excitations greater than 0.043008 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1458 % Double Excitation Contribution : 4.8542 % ||T1||/||T2|| : 4.4273 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 | | 0.396219 | | 1 1 | 3 4 | 39 | | 0.878647 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.055430 | | 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | 0.053035 | | 1 1 1 1 | 8 3 4 4 | 44 39 | 985 | 0.058432 | | 2 1 2 1 | 2 3 1 4 | 50 39 | 1264 | 0.057844 | | 2 1 2 1 | 3 3 1 4 | 51 39 | 1314 | 0.058097 | | 2 1 2 1 | 4 3 1 4 | 52 39 | 1365 | 0.052660 | | 3 1 3 1 | 2 3 1 4 | 55 39 | 1524 | 0.057844 | | 3 1 3 1 | 3 3 1 4 | 56 39 | 1579 | 0.058097 | | 3 1 3 1 | 4 3 1 4 | 57 39 | 1635 | 0.052660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.195085 Printed all double excitations greater than 0.044065 -------------------------- 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 0.1763399615 4.7984544427 2 0.2705413049 7.3618033928 3 0.3383825743 9.2078582392 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.480146458521958 @@ 1 2 -106.385945115061091 @@ 1 3 -106.318103845680241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4022 % Double Excitation Contribution (+/-): 0.4463 % / 1.1515 % ||T1||/||T2|| : 7.8477 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 | | 0.845394 | | 1 1 | 2 4 | 38 | | -0.370341 | | 1 1 | 3 4 | 39 | | -0.334444 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.025618 | | 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | 0.026944 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.029004 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.028356 | | 2 1 2 1 | 4 1 1 4 | 52 37 | (-) 1363 | 0.025495 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.029004 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.028356 | | 3 1 3 1 | 4 1 1 4 | 57 37 | (-) 1633 | 0.025495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198396 Printed all double excitations greater than 0.025281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3929 % Double Excitation Contribution (+/-): 0.4579 % / 1.1492 % ||T1||/||T2|| : 7.8247 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 | | 0.297943 | | 1 1 | 2 4 | 38 | | 0.877760 | | 1 1 | 3 4 | 39 | | -0.280288 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.027685 | | 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.027017 | | 1 1 1 1 | 8 2 4 4 | 44 38 | (-) 984 | 0.029433 | | 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.025723 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.030023 | | 2 1 2 1 | 4 2 1 4 | 52 38 | (-) 1364 | 0.026436 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.025723 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.030023 | | 3 1 3 1 | 4 2 1 4 | 57 38 | (-) 1634 | 0.026436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198386 Printed all double excitations greater than 0.025354 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2819 % Double Excitation Contribution (+/-): 0.4894 % / 1.2286 % ||T1||/||T2|| : 7.5634 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 | | 0.419896 | | 1 1 | 3 4 | 39 | | 0.877546 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 3 4 4 | 44 39 | (-) 985 | 0.028361 | | 2 1 2 1 | 2 3 1 4 | 50 39 | (-) 1264 | 0.029393 | | 2 1 2 1 | 3 3 1 4 | 51 39 | (-) 1314 | 0.029154 | | 2 1 2 1 | 4 3 1 4 | 52 39 | (-) 1365 | 0.026452 | | 3 1 3 1 | 2 3 1 4 | 55 39 | (-) 1524 | 0.029393 | | 3 1 3 1 | 3 3 1 4 | 56 39 | (-) 1579 | 0.029154 | | 3 1 3 1 | 4 3 1 4 | 57 39 | (-) 1635 | 0.026452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198274 Printed all double excitations greater than 0.026215 ******************************************************************************* -------------------------- 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 0.2627347374 7.1493758856 2 0.3217564802 8.7554392053 3 0.3704112737 10.0794034844 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.393751682543225 @@ 2 2 -106.334729939758546 @@ 2 3 -106.286075146275309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1456 % Double Excitation Contribution : 4.8544 % ||T1||/||T2|| : 4.4272 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 | | 0.900021 | | 2 1 | 2 4 | 17 | | -0.351684 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.059276 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.062264 | | 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.053910 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.056591 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.060381 | | 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.053238 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.056665 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.050836 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.058676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.195085 Printed all double excitations greater than 0.044065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2633 % Double Excitation Contribution : 4.7367 % ||T1||/||T2|| : 4.4846 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 | | 0.847214 | | 1 2 | 2 1 | 22 | | -0.349853 | | 1 2 | 3 1 | 23 | | -0.306508 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.073212 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.069220 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.055534 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.056451 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.053080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195206 Printed all double excitations greater than 0.043528 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2035 % Double Excitation Contribution : 4.7965 % ||T1||/||T2|| : 4.4552 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 | | 0.360309 | | 2 1 | 2 4 | 17 | | 0.899725 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.052430 | | 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | 0.052037 | | 2 1 1 1 | 5 5 4 3 | 20 29 | 972 | 0.055625 | | 1 1 2 1 | 6 5 1 3 | 26 29 | 978 | 0.069960 | | 1 1 2 1 | 7 5 1 3 | 27 29 | 979 | 0.059753 | | 1 1 2 1 | 8 5 1 3 | 28 29 | 980 | 0.051957 | | 1 1 2 1 | 11 5 1 3 | 31 29 | 983 | 0.058510 | | 1 1 2 1 | 12 5 1 3 | 32 29 | 984 | 0.057093 | | 4 1 3 1 | 1 5 1 3 | 33 29 | 985 | 0.050587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.195145 Printed all double excitations greater than 0.043802 ******************************************************************************* -------------------------- 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 0.2601161962 7.0781217546 2 0.3165183981 8.6129037399 3 0.3665914936 9.9754619804 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.396370223756918 @@ 2 2 -106.339968021888225 @@ 2 3 -106.289894926378508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3794 % Double Excitation Contribution (+/-): 0.4226 % / 1.1980 % ||T1||/||T2|| : 7.7914 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 | | 0.904024 | | 2 1 | 2 4 | 17 | | -0.380065 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.028254 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.030638 | | 2 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.026848 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.028567 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.030434 | | 2 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.026776 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.027540 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.025862 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.029589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198373 Printed all double excitations greater than 0.025460 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5589 % Double Excitation Contribution (+/-): 0.3402 % / 1.1009 % ||T1||/||T2|| : 8.2700 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 | | 0.844009 | | 1 2 | 2 1 | 22 | | -0.384029 | | 1 2 | 3 1 | 23 | | -0.310885 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.032884 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.033152 | | 1 1 2 1 | 2 12 1 3 | 22 36 | (-) 1212 | -0.027089 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.028656 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.026783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198554 Printed all double excitations greater than 0.024009 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3980 % Double Excitation Contribution (+/-): 0.4186 % / 1.1834 % ||T1||/||T2|| : 7.8373 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 | | 0.391755 | | 2 1 | 2 4 | 17 | | 0.902062 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.025911 | | 2 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | -0.025409 | | 2 1 1 1 | 5 5 4 3 | 20 29 | (-) 972 | -0.027968 | | 1 1 2 1 | 6 5 1 3 | 26 29 | (-) 978 | -0.026547 | | 1 1 2 1 | 7 5 1 3 | 27 29 | (-) 979 | -0.028915 | | 1 1 2 1 | 8 5 1 3 | 28 29 | (-) 980 | -0.025526 | | 1 1 2 1 | 11 5 1 3 | 31 29 | (-) 983 | -0.029690 | | 1 1 2 1 | 12 5 1 3 | 32 29 | (-) 984 | -0.028855 | | 4 1 3 1 | 1 5 1 3 | 33 29 | (-) 985 | -0.025481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198392 Printed all double excitations greater than 0.025314 ******************************************************************************* -------------------------- 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 0.2627347374 7.1493758856 2 0.3217564802 8.7554392053 3 0.3704112737 10.0794034844 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.393751682543225 @@ 3 2 -106.334729939758546 @@ 3 3 -106.286075146275309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1456 % Double Excitation Contribution : 4.8544 % ||T1||/||T2|| : 4.4272 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 | | 0.900021 | | 3 1 | 2 4 | 17 | | -0.351684 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.056591 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.060381 | | 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.053238 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.059276 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.062264 | | 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.053910 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.056665 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.050836 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.058676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.195085 Printed all double excitations greater than 0.044065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2633 % Double Excitation Contribution : 4.7367 % ||T1||/||T2|| : 4.4846 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 | | 0.847214 | | 1 3 | 2 1 | 24 | | -0.349853 | | 1 3 | 3 1 | 25 | | -0.306508 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.053080 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.073212 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.069220 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.055534 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.056451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195206 Printed all double excitations greater than 0.043528 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2035 % Double Excitation Contribution : 4.7965 % ||T1||/||T2|| : 4.4552 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 | | 0.360309 | | 3 1 | 2 4 | 17 | | 0.899725 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.052430 | | 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | 0.052037 | | 3 1 1 1 | 5 5 4 3 | 20 29 | 972 | 0.055625 | | 1 1 3 1 | 4 5 1 3 | 26 29 | 978 | 0.058510 | | 1 1 3 1 | 5 5 1 3 | 27 29 | 979 | 0.057093 | | 1 1 3 1 | 6 5 1 3 | 28 29 | 980 | 0.050587 | | 1 1 3 1 | 9 5 1 3 | 31 29 | 983 | 0.069960 | | 1 1 3 1 | 10 5 1 3 | 32 29 | 984 | 0.059753 | | 1 1 3 1 | 11 5 1 3 | 33 29 | 985 | 0.051957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.195145 Printed all double excitations greater than 0.043802 ******************************************************************************* -------------------------- 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 0.2601161962 7.0781217546 2 0.3165183981 8.6129037399 3 0.3665914936 9.9754619804 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.396370223756918 @@ 3 2 -106.339968021888225 @@ 3 3 -106.289894926378508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3794 % Double Excitation Contribution (+/-): 0.4226 % / 1.1980 % ||T1||/||T2|| : 7.7914 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 | | 0.904024 | | 3 1 | 2 4 | 17 | | -0.380065 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.028567 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.030434 | | 3 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.026776 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.028254 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.030638 | | 3 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.026848 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.027540 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.025862 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.029589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198373 Printed all double excitations greater than 0.025460 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5589 % Double Excitation Contribution (+/-): 0.3402 % / 1.1009 % ||T1||/||T2|| : 8.2700 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 | | 0.844009 | | 1 3 | 2 1 | 24 | | -0.384029 | | 1 3 | 3 1 | 25 | | -0.310885 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.026783 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.032884 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.033152 | | 3 1 1 1 | 2 4 2 4 | 7 40 | (-) 1333 | -0.027089 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.028656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198554 Printed all double excitations greater than 0.024009 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3980 % Double Excitation Contribution (+/-): 0.4186 % / 1.1834 % ||T1||/||T2|| : 7.8373 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 | | 0.391755 | | 3 1 | 2 4 | 17 | | 0.902062 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.025911 | | 3 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | -0.025409 | | 3 1 1 1 | 5 5 4 3 | 20 29 | (-) 972 | -0.027968 | | 1 1 3 1 | 4 5 1 3 | 26 29 | (-) 978 | -0.029690 | | 1 1 3 1 | 5 5 1 3 | 27 29 | (-) 979 | -0.028855 | | 1 1 3 1 | 6 5 1 3 | 28 29 | (-) 980 | -0.025481 | | 1 1 3 1 | 9 5 1 3 | 31 29 | (-) 983 | -0.026547 | | 1 1 3 1 | 10 5 1 3 | 32 29 | (-) 984 | -0.028915 | | 1 1 3 1 | 11 5 1 3 | 33 29 | (-) 985 | -0.025526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198392 Printed all double excitations greater than 0.025314 ******************************************************************************* -------------------------- 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 0.3998773781 10.8812169724 2 0.4015062430 10.9255406399 3 0.4904708449 13.3463906048 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.256609041875592 @@ 4 2 -106.254980177015526 @@ 4 3 -106.166015575060925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4404 % Double Excitation Contribution : 4.5596 % ||T1||/||T2|| : 4.5751 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 | | 0.643105 | | 2 3 | 2 1 | 15 | | -0.235599 | | 3 2 | 1 1 | 9 | | 0.643105 | | 3 2 | 2 1 | 10 | | -0.235598 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.050829 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.052073 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.050829 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.052073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.195387 Printed all double excitations greater than 0.042707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6548 % Double Excitation Contribution : 4.3452 % ||T1||/||T2|| : 4.6919 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 | | 0.644183 | | 2 3 | 2 1 | 15 | | -0.235105 | | 3 2 | 1 1 | 9 | | -0.644183 | | 3 2 | 2 1 | 10 | | 0.235105 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.049529 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.051533 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.041738 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.041981 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.041738 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.041981 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.049529 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.051533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195607 Printed all double excitations greater than 0.041690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0897 % Double Excitation Contribution : 4.9103 % ||T1||/||T2|| : 4.4006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | -0.968784 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | -0.055547 | | 4 1 1 1 | 2 11 1 2 | 2 23 | 1554 | -0.063201 | | 4 1 1 1 | 1 11 2 2 | 3 23 | 1555 | -0.065860 | | 4 1 1 1 | 2 11 2 2 | 4 23 | 1556 | -0.059772 | | 4 1 1 1 | 1 11 4 2 | 7 23 | 1559 | -0.063201 | | 4 1 1 1 | 2 11 4 2 | 8 23 | 1560 | -0.065860 | | 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | -0.053901 | | 3 1 2 1 | 1 11 1 2 | 9 23 | 1561 | -0.059772 | | 2 1 3 1 | 1 10 1 2 | 14 22 | 1548 | -0.062432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.195028 Printed all double excitations greater than 0.044318 ******************************************************************************* -------------------------- 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 0.3957402960 10.7686412419 2 0.4008314512 10.9071786215 3 0.4911119149 13.3638350065 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.260746123975281 @@ 4 2 -106.255654968798410 @@ 4 3 -106.165374505074723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5763 % Double Excitation Contribution (+/-): 0.3591 % / 1.0647 % ||T1||/||T2|| : 8.3210 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 | | 0.640029 | | 2 3 | 2 1 | 15 | | -0.265576 | | 3 2 | 1 1 | 9 | | 0.640029 | | 3 2 | 2 1 | 10 | | -0.265577 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.024478 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.025543 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.024478 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.025543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198571 Printed all double excitations greater than 0.023864 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5011 % Double Excitation Contribution (+/-): 0.3734 % / 1.1255 % ||T1||/||T2|| : 8.1066 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 | | -0.651850 | | 2 3 | 2 1 | 15 | | 0.242616 | | 3 2 | 1 1 | 9 | | 0.651850 | | 3 2 | 2 1 | 10 | | -0.242616 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.025637 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.026327 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.025637 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.026327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198495 Printed all double excitations greater than 0.024486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3278 % Double Excitation Contribution (+/-): 0.4303 % / 1.2419 % ||T1||/||T2|| : 7.6683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | -0.974154 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | 0.027803 | | 4 1 1 1 | 2 11 1 2 | 2 23 | (-) 1554 | 0.032422 | | 4 1 1 1 | 1 11 2 2 | 3 23 | (-) 1555 | 0.033572 | | 4 1 1 1 | 2 11 2 2 | 4 23 | (-) 1556 | 0.030203 | | 4 1 1 1 | 1 11 4 2 | 7 23 | (-) 1559 | 0.032422 | | 4 1 1 1 | 2 11 4 2 | 8 23 | (-) 1560 | 0.033572 | | 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.026698 | | 3 1 2 1 | 1 11 1 2 | 9 23 | (-) 1561 | 0.030203 | | 2 1 3 1 | 1 10 1 2 | 14 22 | (-) 1548 | 0.031021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198321 Printed all double excitations greater than 0.025862 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 : -106.6564864199778526 Iter. 1: Coupled cluster CC3 energy : -106.6611698117941103 Iter. 2: Coupled cluster CC3 energy : -106.6605062085877336 Iter. 3: Coupled cluster CC3 energy : -106.6606443193315386 Iter. 4: Coupled cluster CC3 energy : -106.6607054657631579 Iter. 5: Coupled cluster CC3 energy : -106.6607248006583717 Iter. 6: Coupled cluster CC3 energy : -106.6607232876027638 Iter. 7: Coupled cluster CC3 energy : -106.6607226043627179 Iter. 8: Coupled cluster CC3 energy : -106.6607231258817734 Iter. 9: Coupled cluster CC3 energy : -106.6607230291611614 Iter. 10: Coupled cluster CC3 energy : -106.6607231262832443 Iter. 11: Coupled cluster CC3 energy : -106.6607231184492974 CC3 energy converged to within 0.10D-07 is -106.660723118449 Final 2-norm of the CC vector function: 9.85403513D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.4458050069 Total RSTAR energy: -106.6564864200 Total CC3 energy: -106.6607231184 +--------------------------------------------+ ! 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= 0.341022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1796867335 4.8895247436 2 0.2750547604 7.4846207643 3 0.3367996204 9.1647838727 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.481036384915754 @@ 1 2 -106.385668358040292 @@ 1 3 -106.323923498041722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3970 % Double Excitation Contribution : 10.6030 % ||T1||/||T2|| : 2.9037 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 | | 0.823359 | | 1 1 | 2 4 | 38 | | -0.298485 | | 1 1 | 3 4 | 39 | | -0.326121 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.086552 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.127690 | | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.070409 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.092825 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.081697 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.092825 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.081697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.189100 Printed all double excitations greater than 0.065124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9700 % Double Excitation Contribution : 9.0300 % ||T1||/||T2|| : 3.1740 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 | | 0.248567 | | 1 1 | 2 4 | 38 | | 0.870405 | | 1 1 | 3 4 | 39 | | -0.222820 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.105338 | | 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.062669 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.072253 | | 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.060968 | | 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.084571 | | 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.085081 | | 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.084571 | | 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.085081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.190756 Printed all double excitations greater than 0.060100 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0888 % Double Excitation Contribution : 9.9112 % ||T1||/||T2|| : 3.0149 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 | | 0.383090 | | 1 1 | 3 4 | 39 | | 0.856010 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.078394 | | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.104715 | | 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | 0.080247 | | 2 1 2 1 | 2 3 1 4 | 50 39 | 1264 | 0.093889 | | 2 1 2 1 | 3 3 1 4 | 51 39 | 1314 | 0.083419 | | 3 1 3 1 | 2 3 1 4 | 55 39 | 1524 | 0.093889 | | 3 1 3 1 | 3 3 1 4 | 56 39 | 1579 | 0.083419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.189830 Printed all double excitations greater than 0.062964 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= 0.336800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179715 4.890294 2 0.275072 7.485093 3 0.336821 9.165370 Converged root to diff. -0.000022 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.323901944984954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4212 % Double Excitation Contribution : 10.5788 % ||T1||/||T2|| : 2.9074 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 | | 0.823453 | | 1 1 | 2 4 | 38 | | -0.298582 | | 1 1 | 3 4 | 39 | | -0.326149 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.086352 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.127440 | | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.070341 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.092698 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.081622 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.092698 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.081622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.189126 Printed all double excitations greater than 0.065050 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9866 % Double Excitation Contribution : 9.0134 % ||T1||/||T2|| : 3.1772 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 | | 0.248638 | | 1 1 | 2 4 | 38 | | 0.870468 | | 1 1 | 3 4 | 39 | | -0.222862 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.105162 | | 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.062613 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.072199 | | 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.060974 | | 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.084463 | | 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.085012 | | 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.084463 | | 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.085012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.190774 Printed all double excitations greater than 0.060045 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1078 % Double Excitation Contribution : 9.8922 % ||T1||/||T2|| : 3.0181 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 | | 0.383157 | | 1 1 | 3 4 | 39 | | 0.856089 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.078256 | | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.104549 | | 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | 0.080173 | | 2 1 2 1 | 2 3 1 4 | 50 39 | 1264 | 0.093785 | | 2 1 2 1 | 3 3 1 4 | 51 39 | 1314 | 0.083355 | | 3 1 3 1 | 2 3 1 4 | 55 39 | 1524 | 0.093785 | | 3 1 3 1 | 3 3 1 4 | 56 39 | 1579 | 0.083355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.189850 Printed all double excitations greater than 0.062904 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= 0.275072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180113 4.901126 2 0.275332 7.492175 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= 0.275332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180112 4.901092 2 0.275332 7.492174 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.385390783050795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7525 % Double Excitation Contribution : 10.2475 % ||T1||/||T2|| : 2.9595 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 | | 0.824747 | | 1 1 | 2 4 | 38 | | -0.299853 | | 1 1 | 3 4 | 39 | | -0.326498 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.083555 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.123877 | | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.069549 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.090949 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.080603 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.090949 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.080603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.189476 Printed all double excitations greater than 0.064023 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2153 % Double Excitation Contribution : 8.7847 % ||T1||/||T2|| : 3.2223 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 | | 0.249692 | | 1 1 | 2 4 | 38 | | 0.871297 | | 1 1 | 3 4 | 39 | | -0.223357 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.102679 | | 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.061960 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.071385 | | 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.061024 | | 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.082961 | | 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.084057 | | 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.082961 | | 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.084057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.191013 Printed all double excitations greater than 0.059278 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.180112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180632 4.915241 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.180632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180630 4.915192 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 -106.480093139563493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1909 % Double Excitation Contribution : 9.8091 % ||T1||/||T2|| : 3.0323 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 | | 0.826371 | | 1 1 | 2 4 | 38 | | -0.301409 | | 1 1 | 3 4 | 39 | | -0.327201 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.079844 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.119091 | | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.068335 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.088536 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.079168 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.088536 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.079168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.189938 Printed all double excitations greater than 0.062639 -------------------------- 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= 0.338383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1762387461 4.7957002315 2 0.2702891389 7.3549416074 3 0.3351225613 9.1191487717 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.484484372396352 @@ 1 2 -106.390433979510462 @@ 1 3 -106.325600557195457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7408 % Double Excitation Contribution (+/-): 0.9972 % / 2.2620 % ||T1||/||T2|| : 5.4481 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 | | 0.845597 | | 1 1 | 2 4 | 38 | | -0.348349 | | 1 1 | 3 4 | 39 | | -0.335244 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.042989 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.040243 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.048251 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.041788 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.040243 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.048251 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.041788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196714 Printed all double excitations greater than 0.036107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6336 % Double Excitation Contribution (+/-): 1.0060 % / 2.3604 % ||T1||/||T2|| : 5.3577 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 | | 0.272183 | | 1 1 | 2 4 | 38 | | 0.883919 | | 1 1 | 3 4 | 39 | | -0.254754 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.060095 | | 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.044864 | | 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | 0.038026 | | 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.042920 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.043461 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | 0.038026 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.042920 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.043461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.196605 Printed all double excitations greater than 0.036695 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2613 % Double Excitation Contribution (+/-): 1.1256 % / 2.6131 % ||T1||/||T2|| : 5.0742 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 | | 0.406021 | | 1 1 | 3 4 | 39 | | 0.875619 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.046532 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.048047 | | 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | 0.039491 | | 2 1 2 1 | 2 3 1 4 | 50 39 | (+) 1264 | 0.041544 | | 2 1 2 1 | 2 3 1 4 | 50 39 | (-) 1264 | 0.048339 | | 2 1 2 1 | 3 3 1 4 | 51 39 | (-) 1314 | 0.042495 | | 3 1 3 1 | 2 3 1 4 | 55 39 | (+) 1524 | 0.041544 | | 3 1 3 1 | 2 3 1 4 | 55 39 | (-) 1524 | 0.048339 | | 3 1 3 1 | 3 3 1 4 | 56 39 | (-) 1579 | 0.042495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.196226 Printed all double excitations greater than 0.038672 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= 0.335123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176250 4.796015 2 0.270305 7.355367 3 0.335142 9.119690 Converged root to diff. -0.000020 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.325580669616500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7455 % Double Excitation Contribution (+/-): 0.9957 % / 2.2588 % ||T1||/||T2|| : 5.4522 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 | | 0.845594 | | 1 1 | 2 4 | 38 | | -0.348418 | | 1 1 | 3 4 | 39 | | -0.335246 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.042944 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.040202 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.048206 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.041760 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.040202 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.048206 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.041760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196719 Printed all double excitations greater than 0.036080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6388 % Double Excitation Contribution (+/-): 1.0045 % / 2.3567 % ||T1||/||T2|| : 5.3620 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 | | 0.272267 | | 1 1 | 2 4 | 38 | | 0.883900 | | 1 1 | 3 4 | 39 | | -0.254849 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.060002 | | 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.044820 | | 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | 0.037988 | | 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.042882 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.043434 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | 0.037988 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.042882 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.043434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.196610 Printed all double excitations greater than 0.036667 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2672 % Double Excitation Contribution (+/-): 1.1238 % / 2.6089 % ||T1||/||T2|| : 5.0784 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 | | 0.406070 | | 1 1 | 3 4 | 39 | | 0.875626 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.046458 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.047988 | | 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | 0.039454 | | 2 1 2 1 | 2 3 1 4 | 50 39 | (+) 1264 | 0.041504 | | 2 1 2 1 | 2 3 1 4 | 50 39 | (-) 1264 | 0.048297 | | 2 1 2 1 | 3 3 1 4 | 51 39 | (-) 1314 | 0.042468 | | 3 1 3 1 | 2 3 1 4 | 55 39 | (+) 1524 | 0.041504 | | 3 1 3 1 | 2 3 1 4 | 55 39 | (-) 1524 | 0.048297 | | 3 1 3 1 | 3 3 1 4 | 56 39 | (-) 1579 | 0.042468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.196232 Printed all double excitations greater than 0.038641 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= 0.270305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176374 4.799380 2 0.270464 7.359708 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= 0.270464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176376 4.799424 2 0.270466 7.359750 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.390257257644961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8368 % Double Excitation Contribution (+/-): 0.9639 % / 2.1992 % ||T1||/||T2|| : 5.5330 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 | | 0.845660 | | 1 1 | 2 4 | 38 | | -0.349531 | | 1 1 | 3 4 | 39 | | -0.335160 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.042175 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.039318 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.047327 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.041219 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.039318 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.047327 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.041219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.196811 Printed all double excitations greater than 0.035571 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7398 % Double Excitation Contribution (+/-): 0.9734 % / 2.2868 % ||T1||/||T2|| : 5.4473 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 | | 0.273781 | | 1 1 | 2 4 | 38 | | 0.883697 | | 1 1 | 3 4 | 39 | | -0.255838 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.058069 | | 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.044073 | | 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | 0.037185 | | 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.042097 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.042932 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | 0.037185 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.042097 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.042932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.196713 Printed all double excitations greater than 0.036112 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.176376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176550 4.804169 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.176550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176552 4.804214 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 -106.484171497326855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9525 % Double Excitation Contribution (+/-): 0.9236 % / 2.1239 % ||T1||/||T2|| : 5.6404 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 | | 0.845637 | | 1 1 | 2 4 | 38 | | -0.350823 | | 1 1 | 3 4 | 39 | | -0.335411 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.041169 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.038177 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.046189 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.040515 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.038177 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.046189 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.040515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196929 Printed all double excitations greater than 0.034914 ******************************************************************************* -------------------------- 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= 0.370411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2602429844 7.0815718362 2 0.3215560435 8.7499850452 3 0.3686482013 10.0314278429 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.400480134058682 @@ 2 2 -106.339167074931240 @@ 2 3 -106.292074917187080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1451 % Double Excitation Contribution : 9.8549 % ||T1||/||T2|| : 3.0244 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 | | 0.879331 | | 2 1 | 2 4 | 17 | | -0.336268 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.096901 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.089685 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.094588 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.087912 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.089655 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.108977 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.080210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.189890 Printed all double excitations greater than 0.062785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3643 % Double Excitation Contribution : 8.6357 % ||T1||/||T2|| : 3.2527 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 | | 0.833421 | | 1 2 | 2 1 | 22 | | -0.333148 | | 1 2 | 3 1 | 23 | | -0.303119 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 12 2 3 | 7 36 | 1197 | -0.078084 | | 2 1 1 1 | 3 12 2 3 | 8 36 | 1198 | 0.085348 | | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.062598 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.101290 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.088124 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.085733 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.072729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.191169 Printed all double excitations greater than 0.058773 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8874 % Double Excitation Contribution : 9.1126 % ||T1||/||T2|| : 3.1581 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 | | 0.335635 | | 2 1 | 2 4 | 17 | | 0.885835 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.079450 | | 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.092955 | | 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | 0.076882 | | 1 1 2 1 | 6 5 1 3 | 26 29 | 978 | 0.100656 | | 1 1 2 1 | 7 5 1 3 | 27 29 | 979 | 0.081428 | | 1 1 2 1 | 11 5 1 3 | 31 29 | 983 | 0.089670 | | 1 1 2 1 | 12 5 1 3 | 32 29 | 984 | 0.078898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.190670 Printed all double excitations greater than 0.060374 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= 0.368648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260254 7.081863 2 0.321561 8.750122 3 0.368656 10.031650 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.292066751805635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1530 % Double Excitation Contribution : 9.8470 % ||T1||/||T2|| : 3.0258 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 | | 0.879365 | | 2 1 | 2 4 | 17 | | -0.336297 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.096857 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.089655 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.094544 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.087881 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.089580 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.108903 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.080169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.189898 Printed all double excitations greater than 0.062760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3702 % Double Excitation Contribution : 8.6298 % ||T1||/||T2|| : 3.2539 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 | | 0.833444 | | 1 2 | 2 1 | 22 | | -0.333155 | | 1 2 | 3 1 | 23 | | -0.303144 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 12 2 3 | 7 36 | 1197 | -0.078025 | | 2 1 1 1 | 3 12 2 3 | 8 36 | 1198 | 0.085293 | | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.062564 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.101255 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.088103 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.085697 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.072708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.191176 Printed all double excitations greater than 0.058753 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8936 % Double Excitation Contribution : 9.1064 % ||T1||/||T2|| : 3.1593 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 | | 0.335679 | | 2 1 | 2 4 | 17 | | 0.885854 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.079404 | | 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.092904 | | 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | 0.076855 | | 1 1 2 1 | 6 5 1 3 | 26 29 | 978 | 0.100624 | | 1 1 2 1 | 7 5 1 3 | 27 29 | 979 | 0.081407 | | 1 1 2 1 | 11 5 1 3 | 31 29 | 983 | 0.089641 | | 1 1 2 1 | 12 5 1 3 | 32 29 | 984 | 0.078878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.190676 Printed all double excitations greater than 0.060354 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= 0.321561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260450 7.087219 2 0.321653 8.752633 Converged root to diff. -0.000092 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.339069763557660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3634 % Double Excitation Contribution : 9.6366 % ||T1||/||T2|| : 3.0622 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 | | 0.880275 | | 2 1 | 2 4 | 17 | | -0.336878 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.095597 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.088890 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.093244 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.087098 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.087441 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.106775 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.079307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.190119 Printed all double excitations greater than 0.062086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5260 % Double Excitation Contribution : 8.4740 % ||T1||/||T2|| : 3.2865 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 | | 0.834041 | | 1 2 | 2 1 | 22 | | -0.333595 | | 1 2 | 3 1 | 23 | | -0.303448 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 12 2 3 | 7 36 | 1197 | -0.076299 | | 2 1 1 1 | 3 12 2 3 | 8 36 | 1198 | 0.083448 | | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.061906 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.100439 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.087616 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.084769 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.072166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.191338 Printed all double excitations greater than 0.058220 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.260450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260684 7.093581 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.260684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260684 7.093561 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.400039549238429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6109 % Double Excitation Contribution : 9.3891 % ||T1||/||T2|| : 3.1066 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 | | 0.881303 | | 2 1 | 2 4 | 17 | | -0.337690 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.094078 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.087951 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.091682 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.086142 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.084943 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.104264 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.078245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.190380 Printed all double excitations greater than 0.061283 ******************************************************************************* -------------------------- 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= 0.366591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2584454843 7.0326593707 2 0.3180149642 8.6536273750 3 0.3653573680 9.9418797150 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.402277634146230 @@ 2 2 -106.342708154263036 @@ 2 3 -106.295365750432779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5521 % Double Excitation Contribution (+/-): 0.9162 % / 2.5317 % ||T1||/||T2|| : 5.2918 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 | | 0.899970 | | 2 1 | 2 4 | 17 | | -0.367593 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.047725 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.037813 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.045005 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.043521 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.048247 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.038855 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.044886 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.044898 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.054999 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.041273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196522 Printed all double excitations greater than 0.037137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1545 % Double Excitation Contribution (+/-): 0.7477 % / 2.0978 % ||T1||/||T2|| : 5.8432 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 | | 0.843929 | | 1 2 | 2 1 | 22 | | -0.366828 | | 1 2 | 3 1 | 23 | | -0.311339 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 12 2 3 | 7 36 | (-) 1197 | 0.038500 | | 2 1 1 1 | 3 12 2 3 | 8 36 | (-) 1198 | -0.041655 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.046938 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.043048 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.036983 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.043716 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.036906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197134 Printed all double excitations greater than 0.033737 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7753 % Double Excitation Contribution (+/-): 0.8841 % / 2.3406 % ||T1||/||T2|| : 5.4782 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 | | 0.367855 | | 2 1 | 2 4 | 17 | | 0.902462 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (+) 920 | 0.039956 | | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.039045 | | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.046910 | | 2 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | -0.037918 | | 1 1 2 1 | 6 5 1 3 | 26 29 | (-) 978 | -0.041949 | | 1 1 2 1 | 7 5 1 3 | 27 29 | (-) 979 | -0.039970 | | 1 1 2 1 | 11 5 1 3 | 31 29 | (+) 983 | 0.040321 | | 1 1 2 1 | 11 5 1 3 | 31 29 | (-) 983 | -0.045692 | | 1 1 2 1 | 12 5 1 3 | 32 29 | (-) 984 | -0.040167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196749 Printed all double excitations greater than 0.035915 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= 0.365357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258433 7.032329 2 0.318005 8.653359 3 0.365347 9.941587 Converged root to diff. 0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.295376518885689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5521 % Double Excitation Contribution (+/-): 0.9162 % / 2.5317 % ||T1||/||T2|| : 5.2918 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 | | 0.899978 | | 2 1 | 2 4 | 17 | | -0.367576 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.047726 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.037813 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.045006 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.043522 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.048247 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.038855 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.044886 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.044898 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.054999 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.041274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196522 Printed all double excitations greater than 0.037137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1545 % Double Excitation Contribution (+/-): 0.7477 % / 2.0978 % ||T1||/||T2|| : 5.8432 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 | | 0.843929 | | 1 2 | 2 1 | 22 | | -0.366828 | | 1 2 | 3 1 | 23 | | -0.311339 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 12 2 3 | 7 36 | (-) 1197 | 0.038500 | | 2 1 1 1 | 3 12 2 3 | 8 36 | (-) 1198 | -0.041655 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.046938 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.043048 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.036983 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.043716 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.036906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197134 Printed all double excitations greater than 0.033737 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7753 % Double Excitation Contribution (+/-): 0.8841 % / 2.3406 % ||T1||/||T2|| : 5.4782 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 | | 0.367831 | | 2 1 | 2 4 | 17 | | 0.902472 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (+) 920 | 0.039955 | | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.039046 | | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.046911 | | 2 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | -0.037918 | | 1 1 2 1 | 6 5 1 3 | 26 29 | (-) 978 | -0.041949 | | 1 1 2 1 | 7 5 1 3 | 27 29 | (-) 979 | -0.039970 | | 1 1 2 1 | 11 5 1 3 | 31 29 | (+) 983 | 0.040322 | | 1 1 2 1 | 11 5 1 3 | 31 29 | (-) 983 | -0.045693 | | 1 1 2 1 | 12 5 1 3 | 32 29 | (-) 984 | -0.040167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196749 Printed all double excitations greater than 0.035915 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= 0.318005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258629 7.037658 2 0.318064 8.654960 Converged root to diff. -0.000059 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.342659198235722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6345 % Double Excitation Contribution (+/-): 0.8949 % / 2.4706 % ||T1||/||T2|| : 5.3585 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 | | 0.900247 | | 2 1 | 2 4 | 17 | | -0.367943 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.047030 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.037384 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.044573 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.042784 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.047546 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.038413 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.044452 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.043688 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.053803 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.040816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196606 Printed all double excitations greater than 0.036691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2175 % Double Excitation Contribution (+/-): 0.7292 % / 2.0533 % ||T1||/||T2|| : 5.9109 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 | | 0.844043 | | 1 2 | 2 1 | 22 | | -0.367235 | | 1 2 | 3 1 | 23 | | -0.311475 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 12 2 3 | 7 36 | (-) 1197 | 0.037379 | | 2 1 1 1 | 3 12 2 3 | 8 36 | (-) 1198 | -0.040651 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.046487 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.042769 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.036473 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.043230 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.036617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.197198 Printed all double excitations greater than 0.033361 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.258629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258816 7.042733 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.258816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258817 7.042779 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.401905743977821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7254 % Double Excitation Contribution (+/-): 0.8711 % / 2.4035 % ||T1||/||T2|| : 5.4349 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 | | 0.900386 | | 2 1 | 2 4 | 17 | | -0.368701 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.046232 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.036878 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.044067 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.041951 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.046741 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.037903 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.043941 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.042366 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.052471 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.040243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196698 Printed all double excitations greater than 0.036192 ******************************************************************************* -------------------------- 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= 0.370411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2602429844 7.0815718362 2 0.3215560435 8.7499850452 3 0.3686482013 10.0314278429 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.400480134058682 @@ 3 2 -106.339167074931240 @@ 3 3 -106.292074917187080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1451 % Double Excitation Contribution : 9.8549 % ||T1||/||T2|| : 3.0244 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 | | 0.879331 | | 3 1 | 2 4 | 17 | | -0.336268 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.094588 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.087912 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.096901 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.089685 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.089655 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.108977 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.080210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.189890 Printed all double excitations greater than 0.062785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3643 % Double Excitation Contribution : 8.6357 % ||T1||/||T2|| : 3.2527 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 | | 0.833421 | | 1 3 | 2 1 | 24 | | -0.333148 | | 1 3 | 3 1 | 25 | | -0.303119 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.072729 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.101290 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.088124 | | 4 1 2 1 | 1 3 1 4 | 21 39 | 1313 | -0.078084 | | 4 1 2 1 | 2 3 1 4 | 22 39 | 1314 | 0.085348 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.062598 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.085733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.191169 Printed all double excitations greater than 0.058773 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8874 % Double Excitation Contribution : 9.1126 % ||T1||/||T2|| : 3.1581 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 | | 0.335635 | | 3 1 | 2 4 | 17 | | 0.885835 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.079450 | | 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.092955 | | 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | 0.076882 | | 1 1 3 1 | 4 5 1 3 | 26 29 | 978 | 0.089670 | | 1 1 3 1 | 5 5 1 3 | 27 29 | 979 | 0.078898 | | 1 1 3 1 | 9 5 1 3 | 31 29 | 983 | 0.100656 | | 1 1 3 1 | 10 5 1 3 | 32 29 | 984 | 0.081428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.190670 Printed all double excitations greater than 0.060374 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= 0.368648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260254 7.081863 2 0.321561 8.750122 3 0.368656 10.031650 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.292066751805635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1530 % Double Excitation Contribution : 9.8470 % ||T1||/||T2|| : 3.0258 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 | | 0.879365 | | 3 1 | 2 4 | 17 | | -0.336297 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.094544 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.087881 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.096857 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.089655 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.089580 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.108903 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.080169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.189898 Printed all double excitations greater than 0.062760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3702 % Double Excitation Contribution : 8.6298 % ||T1||/||T2|| : 3.2539 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 | | 0.833444 | | 1 3 | 2 1 | 24 | | -0.333155 | | 1 3 | 3 1 | 25 | | -0.303144 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.072708 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.101255 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.088103 | | 4 1 2 1 | 1 3 1 4 | 21 39 | 1313 | -0.078025 | | 4 1 2 1 | 2 3 1 4 | 22 39 | 1314 | 0.085293 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.062564 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.085697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.191176 Printed all double excitations greater than 0.058753 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8936 % Double Excitation Contribution : 9.1064 % ||T1||/||T2|| : 3.1593 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 | | 0.335679 | | 3 1 | 2 4 | 17 | | 0.885854 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.079404 | | 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.092904 | | 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | 0.076855 | | 1 1 3 1 | 4 5 1 3 | 26 29 | 978 | 0.089641 | | 1 1 3 1 | 5 5 1 3 | 27 29 | 979 | 0.078878 | | 1 1 3 1 | 9 5 1 3 | 31 29 | 983 | 0.100624 | | 1 1 3 1 | 10 5 1 3 | 32 29 | 984 | 0.081407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.190676 Printed all double excitations greater than 0.060354 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= 0.321561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260450 7.087219 2 0.321653 8.752633 Converged root to diff. -0.000092 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.339069763557660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3634 % Double Excitation Contribution : 9.6366 % ||T1||/||T2|| : 3.0622 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 | | 0.880275 | | 3 1 | 2 4 | 17 | | -0.336878 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.093244 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.087098 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.095597 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.088890 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.087441 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.106775 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.079307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.190119 Printed all double excitations greater than 0.062086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5260 % Double Excitation Contribution : 8.4740 % ||T1||/||T2|| : 3.2865 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 | | 0.834041 | | 1 3 | 2 1 | 24 | | -0.333595 | | 1 3 | 3 1 | 25 | | -0.303448 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.072166 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.100439 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.087616 | | 4 1 2 1 | 1 3 1 4 | 21 39 | 1313 | -0.076299 | | 4 1 2 1 | 2 3 1 4 | 22 39 | 1314 | 0.083448 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.061906 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.084769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.191338 Printed all double excitations greater than 0.058220 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.260450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260684 7.093581 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.260684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260684 7.093561 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.400039549238429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6109 % Double Excitation Contribution : 9.3891 % ||T1||/||T2|| : 3.1066 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 | | 0.881303 | | 3 1 | 2 4 | 17 | | -0.337690 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.091682 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.086142 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.094078 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.087951 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.084943 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.104264 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.078245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.190380 Printed all double excitations greater than 0.061283 ******************************************************************************* -------------------------- 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= 0.366591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2584454843 7.0326593707 2 0.3180149642 8.6536273750 3 0.3653573680 9.9418797150 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.402277634146230 @@ 3 2 -106.342708154263050 @@ 3 3 -106.295365750432779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5521 % Double Excitation Contribution (+/-): 0.9162 % / 2.5317 % ||T1||/||T2|| : 5.2918 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 | | 0.899970 | | 3 1 | 2 4 | 17 | | -0.367593 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.048247 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.044886 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.047725 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.037813 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.045005 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.044898 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.054999 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.041273 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.043521 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.038855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196522 Printed all double excitations greater than 0.037137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1545 % Double Excitation Contribution (+/-): 0.7477 % / 2.0978 % ||T1||/||T2|| : 5.8432 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 | | 0.843929 | | 1 3 | 2 1 | 24 | | -0.366828 | | 1 3 | 3 1 | 25 | | -0.311339 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.036906 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.046938 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.043048 | | 4 1 2 1 | 1 3 1 4 | 21 39 | (-) 1313 | 0.038500 | | 4 1 2 1 | 2 3 1 4 | 22 39 | (-) 1314 | -0.041655 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.043716 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.036983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197134 Printed all double excitations greater than 0.033737 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7753 % Double Excitation Contribution (+/-): 0.8841 % / 2.3406 % ||T1||/||T2|| : 5.4782 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 | | 0.367855 | | 3 1 | 2 4 | 17 | | 0.902462 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.039956 | | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.039045 | | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.046910 | | 3 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | -0.037918 | | 1 1 3 1 | 4 5 1 3 | 26 29 | (-) 978 | -0.045692 | | 1 1 3 1 | 5 5 1 3 | 27 29 | (-) 979 | -0.040167 | | 1 1 3 1 | 9 5 1 3 | 31 29 | (-) 983 | -0.041949 | | 1 1 3 1 | 10 5 1 3 | 32 29 | (-) 984 | -0.039970 | | 2 2 3 1 | 4 3 1 4 | 17 18 | (+) 2295 | -0.040321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196749 Printed all double excitations greater than 0.035915 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= 0.365357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258433 7.032329 2 0.318005 8.653359 3 0.365347 9.941587 Converged root to diff. 0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.295376518885689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5521 % Double Excitation Contribution (+/-): 0.9162 % / 2.5317 % ||T1||/||T2|| : 5.2918 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 | | 0.899978 | | 3 1 | 2 4 | 17 | | -0.367576 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.048247 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.044886 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.047726 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.037813 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.045006 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.044898 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.054999 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.041274 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.043522 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.038855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196522 Printed all double excitations greater than 0.037137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1545 % Double Excitation Contribution (+/-): 0.7477 % / 2.0978 % ||T1||/||T2|| : 5.8432 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 | | 0.843929 | | 1 3 | 2 1 | 24 | | -0.366828 | | 1 3 | 3 1 | 25 | | -0.311339 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.036906 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.046938 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.043048 | | 4 1 2 1 | 1 3 1 4 | 21 39 | (-) 1313 | 0.038500 | | 4 1 2 1 | 2 3 1 4 | 22 39 | (-) 1314 | -0.041655 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.043716 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.036983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197134 Printed all double excitations greater than 0.033737 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7753 % Double Excitation Contribution (+/-): 0.8841 % / 2.3406 % ||T1||/||T2|| : 5.4782 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 | | 0.367831 | | 3 1 | 2 4 | 17 | | 0.902472 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.039955 | | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.039046 | | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.046911 | | 3 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | -0.037918 | | 1 1 3 1 | 4 5 1 3 | 26 29 | (-) 978 | -0.045693 | | 1 1 3 1 | 5 5 1 3 | 27 29 | (-) 979 | -0.040167 | | 1 1 3 1 | 9 5 1 3 | 31 29 | (-) 983 | -0.041949 | | 1 1 3 1 | 10 5 1 3 | 32 29 | (-) 984 | -0.039970 | | 2 2 3 1 | 4 3 1 4 | 17 18 | (+) 2295 | -0.040322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196749 Printed all double excitations greater than 0.035915 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= 0.318005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258629 7.037658 2 0.318064 8.654960 Converged root to diff. -0.000059 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.342659198235722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6345 % Double Excitation Contribution (+/-): 0.8949 % / 2.4706 % ||T1||/||T2|| : 5.3585 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 | | 0.900247 | | 3 1 | 2 4 | 17 | | -0.367943 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.047546 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.044452 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.047030 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.037384 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.044573 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.043688 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.053803 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.040816 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.042784 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.038413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196606 Printed all double excitations greater than 0.036691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2175 % Double Excitation Contribution (+/-): 0.7292 % / 2.0533 % ||T1||/||T2|| : 5.9109 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 | | 0.844043 | | 1 3 | 2 1 | 24 | | -0.367235 | | 1 3 | 3 1 | 25 | | -0.311475 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.036617 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.046487 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.042769 | | 4 1 2 1 | 1 3 1 4 | 21 39 | (-) 1313 | 0.037379 | | 4 1 2 1 | 2 3 1 4 | 22 39 | (-) 1314 | -0.040651 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.043230 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.036473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.197198 Printed all double excitations greater than 0.033361 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.258629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258816 7.042733 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.258816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258817 7.042779 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.401905743977821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7254 % Double Excitation Contribution (+/-): 0.8711 % / 2.4035 % ||T1||/||T2|| : 5.4349 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 | | 0.900386 | | 3 1 | 2 4 | 17 | | -0.368701 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.046741 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.043941 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.046232 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.036878 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.044067 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.042366 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.052471 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.040243 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.041951 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.037903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196698 Printed all double excitations greater than 0.036192 ******************************************************************************* -------------------------- 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= 0.490471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3993327112 10.8663958316 2 0.4011353146 10.9154471645 3 0.4893158859 13.3149625725 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.261390407266347 @@ 4 2 -106.259587803897077 @@ 4 3 -106.171407232502659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2617 % Double Excitation Contribution : 8.7383 % ||T1||/||T2|| : 3.2317 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 | | 0.629518 | | 2 3 | 2 1 | 15 | | -0.229175 | | 3 2 | 1 1 | 9 | | 0.629518 | | 3 2 | 2 1 | 10 | | -0.229175 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.072117 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.066990 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.064434 | | 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.060970 | | 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.070212 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.064434 | | 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.060970 | | 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.070212 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.072117 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.066990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.191062 Printed all double excitations greater than 0.059121 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4495 % Double Excitation Contribution : 8.5505 % ||T1||/||T2|| : 3.2703 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 | | 0.631102 | | 2 3 | 2 1 | 15 | | -0.227259 | | 3 2 | 1 1 | 9 | | -0.631102 | | 3 2 | 2 1 | 10 | | 0.227259 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.071378 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.066681 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.064538 | | 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | 0.061219 | | 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | -0.070443 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.064538 | | 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.061219 | | 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.070443 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.071378 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.066681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.191258 Printed all double excitations greater than 0.058483 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6762 % Double Excitation Contribution : 9.3238 % ||T1||/||T2|| : 3.1185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | -0.946025 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | 0.085272 | | 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | -0.102774 | | 4 1 1 1 | 2 11 1 2 | 2 23 | 1554 | -0.098168 | | 4 1 1 1 | 1 11 2 2 | 3 23 | 1555 | -0.091095 | | 4 1 1 1 | 1 11 4 2 | 7 23 | 1559 | -0.098168 | | 4 1 1 1 | 2 11 4 2 | 8 23 | 1560 | -0.091095 | | 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | -0.083161 | | 2 1 3 1 | 1 10 1 2 | 14 22 | 1548 | -0.063800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.190448 Printed all double excitations greater than 0.061070 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= 0.489316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399337 10.866523 2 0.401140 10.915586 3 0.489318 13.315021 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.171405097295136 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2664 % Double Excitation Contribution : 8.7336 % ||T1||/||T2|| : 3.2326 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 | | 0.629537 | | 2 3 | 2 1 | 15 | | -0.229168 | | 3 2 | 1 1 | 9 | | 0.629537 | | 3 2 | 2 1 | 10 | | -0.229168 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.072099 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.066976 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.064417 | | 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.060934 | | 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.070177 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.064417 | | 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.060934 | | 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.070177 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.072099 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.066976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.191067 Printed all double excitations greater than 0.059105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4544 % Double Excitation Contribution : 8.5456 % ||T1||/||T2|| : 3.2714 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 | | 0.631122 | | 2 3 | 2 1 | 15 | | -0.227255 | | 3 2 | 1 1 | 9 | | -0.631122 | | 3 2 | 2 1 | 10 | | 0.227255 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.071359 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.066668 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.064520 | | 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | 0.061182 | | 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | -0.070406 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.064520 | | 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.061182 | | 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.070406 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.071359 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.066668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.191264 Printed all double excitations greater than 0.058466 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6762 % Double Excitation Contribution : 9.3238 % ||T1||/||T2|| : 3.1185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | -0.946025 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | 0.085272 | | 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | -0.102774 | | 4 1 1 1 | 2 11 1 2 | 2 23 | 1554 | -0.098168 | | 4 1 1 1 | 1 11 2 2 | 3 23 | 1555 | -0.091095 | | 4 1 1 1 | 1 11 4 2 | 7 23 | 1559 | -0.098168 | | 4 1 1 1 | 2 11 4 2 | 8 23 | 1560 | -0.091095 | | 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | -0.083161 | | 2 1 3 1 | 1 10 1 2 | 14 22 | 1548 | -0.063800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.190448 Printed all double excitations greater than 0.061070 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= 0.401140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399597 10.873592 2 0.401386 10.922262 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= 0.401386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399597 10.873580 2 0.401385 10.922251 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.259337754170431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6204 % Double Excitation Contribution : 8.3796 % ||T1||/||T2|| : 3.3066 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 | | 0.630642 | | 2 3 | 2 1 | 15 | | -0.229836 | | 3 2 | 1 1 | 9 | | 0.630642 | | 3 2 | 2 1 | 10 | | -0.229836 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.070794 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.066207 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.063005 | | 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.067021 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.063005 | | 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.067021 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.070794 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.066207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.191437 Printed all double excitations greater than 0.057895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8119 % Double Excitation Contribution : 8.1881 % ||T1||/||T2|| : 3.3486 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 | | 0.632183 | | 2 3 | 2 1 | 15 | | -0.228065 | | 3 2 | 1 1 | 9 | | -0.632183 | | 3 2 | 2 1 | 10 | | 0.228065 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.070023 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.065886 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.063084 | | 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | 0.057801 | | 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | -0.067244 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.063084 | | 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.057801 | | 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.067244 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.070023 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.065886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.191637 Printed all double excitations greater than 0.057230 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.399597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399601 10.873707 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.261121731957161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6257 % Double Excitation Contribution : 8.3743 % ||T1||/||T2|| : 3.3078 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 | | 0.630661 | | 2 3 | 2 1 | 15 | | -0.229847 | | 3 2 | 1 1 | 9 | | 0.630661 | | 3 2 | 2 1 | 10 | | -0.229847 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.070776 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.066195 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.062985 | | 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.066979 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.062985 | | 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.066979 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.070776 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.066195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.191443 Printed all double excitations greater than 0.057877 ******************************************************************************* -------------------------- 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= 0.491112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3961121176 10.7787590212 2 0.4005406781 10.8992662826 3 0.4902025490 13.3390899021 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.264611000888934 @@ 4 2 -106.260182440380902 @@ 4 3 -106.170520569429002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8244 % Double Excitation Contribution (+/-): 1.0209 % / 2.1547 % ||T1||/||T2|| : 5.5218 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 | | 0.636855 | | 2 3 | 2 1 | 15 | | -0.258244 | | 3 2 | 1 1 | 9 | | 0.636855 | | 3 2 | 2 1 | 10 | | -0.258244 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.035880 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.035880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.196799 Printed all double excitations greater than 0.035640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6809 % Double Excitation Contribution (+/-): 1.0680 % / 2.2511 % ||T1||/||T2|| : 5.3971 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 | | -0.647177 | | 2 3 | 2 1 | 15 | | 0.237510 | | 3 2 | 1 1 | 9 | | 0.647177 | | 3 2 | 2 1 | 10 | | -0.237510 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.037072 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.037072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.196653 Printed all double excitations greater than 0.036437 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6027 % Double Excitation Contribution (+/-): 0.9207 % / 2.4766 % ||T1||/||T2|| : 5.3325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | -0.967209 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 4 | 33 17 | (+) 577 | 0.040957 | | 3 1 1 2 | 2 1 4 1 | 17 21 | (+) 697 | 0.040957 | | 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.044041 | | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | 0.052986 | | 4 1 1 1 | 2 11 1 2 | 2 23 | (-) 1554 | 0.051212 | | 4 1 1 1 | 1 11 2 2 | 3 23 | (-) 1555 | 0.047251 | | 4 1 1 1 | 1 11 4 2 | 7 23 | (-) 1559 | 0.051212 | | 4 1 1 1 | 2 11 4 2 | 8 23 | (-) 1560 | 0.047251 | | 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.041512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.196573 Printed all double excitations greater than 0.036864 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= 0.490203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396105 10.778559 2 0.400533 10.899065 3 0.490194 13.338854 Converged root to diff. 0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.170529224776146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8244 % Double Excitation Contribution (+/-): 1.0209 % / 2.1547 % ||T1||/||T2|| : 5.5218 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 | | 0.636856 | | 2 3 | 2 1 | 15 | | -0.258243 | | 3 2 | 1 1 | 9 | | 0.636856 | | 3 2 | 2 1 | 10 | | -0.258243 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.035880 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.035880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.196799 Printed all double excitations greater than 0.035640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6809 % Double Excitation Contribution (+/-): 1.0680 % / 2.2511 % ||T1||/||T2|| : 5.3971 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 | | -0.647177 | | 2 3 | 2 1 | 15 | | 0.237510 | | 3 2 | 1 1 | 9 | | 0.647177 | | 3 2 | 2 1 | 10 | | -0.237510 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.037072 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.037072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.196653 Printed all double excitations greater than 0.036437 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6027 % Double Excitation Contribution (+/-): 0.9207 % / 2.4766 % ||T1||/||T2|| : 5.3325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | -0.967209 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 4 | 33 17 | (+) 577 | 0.040957 | | 3 1 1 2 | 2 1 4 1 | 17 21 | (+) 697 | 0.040957 | | 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.044041 | | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | 0.052986 | | 4 1 1 1 | 2 11 1 2 | 2 23 | (-) 1554 | 0.051212 | | 4 1 1 1 | 1 11 2 2 | 3 23 | (-) 1555 | 0.047251 | | 4 1 1 1 | 1 11 4 2 | 7 23 | (-) 1559 | 0.051212 | | 4 1 1 1 | 2 11 4 2 | 8 23 | (-) 1560 | 0.047251 | | 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.041512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.196573 Printed all double excitations greater than 0.036864 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= 0.400533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396321 10.784447 2 0.400794 10.906158 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= 0.400794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396323 10.784500 2 0.400796 10.906212 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.259927187866097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9943 % Double Excitation Contribution (+/-): 0.9479 % / 2.0579 % ||T1||/||T2|| : 5.6807 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 | | 0.637163 | | 2 3 | 2 1 | 15 | | -0.258955 | | 3 2 | 1 1 | 9 | | 0.637163 | | 3 2 | 2 1 | 10 | | -0.258955 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.035144 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.035144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196971 Printed all double excitations greater than 0.034674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8578 % Double Excitation Contribution (+/-): 0.9913 % / 2.1510 % ||T1||/||T2|| : 5.5520 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 | | -0.647604 | | 2 3 | 2 1 | 15 | | 0.238059 | | 3 2 | 1 1 | 9 | | 0.647604 | | 3 2 | 2 1 | 10 | | -0.238059 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.036331 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.036331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.196833 Printed all double excitations greater than 0.035453 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.396323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396336 10.784854 Converged root to diff. -0.000013 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.264387016561116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0008 % Double Excitation Contribution (+/-): 0.9454 % / 2.0538 % ||T1||/||T2|| : 5.6870 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 | | 0.637195 | | 2 3 | 2 1 | 15 | | -0.258949 | | 3 2 | 1 1 | 9 | | 0.637195 | | 3 2 | 2 1 | 10 | | -0.258949 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.035109 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.035109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.196978 Printed all double excitations greater than 0.034636 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.4458050069 Total MP2 energy: -106.6561383896 Total CC2 energy: -106.6615506021 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1441936 | 3.92371 | 31646.831 | 90.86 | | ^1A1 | 2 | 0.2347382 | 6.38755 | 51519.082 | 91.75 | | ^1A1 | 3 | 0.2925759 | 7.96140 | 64212.993 | 90.45 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1449264 | 3.94365 | 31807.667 | 97.22 | | ^3A1 | 2 | 0.2326875 | 6.33175 | 51068.994 | 96.92 | | ^3A1 | 3 | 0.2919572 | 7.94456 | 64077.202 | 96.47 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2217312 | 6.03361 | 48664.363 | 90.76 | | ^1B1 | 2 | 0.2949832 | 8.02690 | 64741.325 | 92.15 | | ^1B1 | 3 | 0.3370893 | 9.17267 | 73982.545 | 91.84 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2210058 | 6.01387 | 48505.174 | 96.73 | | ^3B1 | 2 | 0.2931123 | 7.97599 | 64330.709 | 97.42 | | ^3B1 | 3 | 0.3342171 | 9.09451 | 73352.183 | 97.15 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2217312 | 6.03361 | 48664.363 | 90.76 | | ^1B2 | 2 | 0.2949832 | 8.02690 | 64741.325 | 92.15 | | ^1B2 | 3 | 0.3370893 | 9.17267 | 73982.545 | 91.84 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2210058 | 6.01387 | 48505.174 | 96.73 | | ^3B2 | 2 | 0.2931123 | 7.97599 | 64330.709 | 97.42 | | ^3B2 | 3 | 0.3342171 | 9.09451 | 73352.183 | 97.15 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3685754 | 10.02945 | 80892.954 | 92.08 | | ^1A2 | 2 | 0.3700704 | 10.07013 | 81221.055 | 92.26 | | ^1A2 | 3 | 0.4584611 | 12.47536 | 100620.586 | 91.97 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3665053 | 9.97312 | 80438.618 | 97.06 | | ^3A2 | 2 | 0.3696823 | 10.05957 | 81135.878 | 96.93 | | ^3A2 | 3 | 0.4594172 | 12.50138 | 100830.417 | 97.07 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.5173570302 2 ^1A1 -106.4268123882 3 ^1A1 -106.3689746771 1 ^3A1 -106.5166242064 2 ^3A1 -106.4288631411 3 ^3A1 -106.3695933841 1 ^1B1 -106.4398194456 2 ^1B1 -106.3665674195 3 ^1B1 -106.3244613203 1 ^3B1 -106.4405447648 2 ^3B1 -106.3684383242 3 ^3B1 -106.3273334640 1 ^1B2 -106.4398194456 2 ^1B2 -106.3665674195 3 ^1B2 -106.3244613203 1 ^3B2 -106.4405447648 2 ^3B2 -106.3684383242 3 ^3B2 -106.3273334640 1 ^1A2 -106.2929751824 2 ^1A2 -106.2914802413 3 ^1A2 -106.2030894731 1 ^3A2 -106.2950452898 2 ^3A2 -106.2918683374 3 ^3A2 -106.2021334132 Total SCF energy: -106.4458050069 Total RSTAR energy: -106.6615506021 Total CCSD energy: -106.6564864200 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1846718 | 5.02518 | 40530.777 | 95.04 | | ^1A1 | 2 | 0.2778401 | 7.56041 | 60978.856 | 95.38 | | ^1A1 | 3 | 0.3410218 | 9.27968 | 74845.635 | 95.15 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1763400 | 4.79845 | 38702.148 | 98.40 | | ^3A1 | 2 | 0.2705413 | 7.36180 | 59376.953 | 98.39 | | ^3A1 | 3 | 0.3383826 | 9.20786 | 74266.390 | 98.28 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2627347 | 7.14938 | 57663.609 | 95.15 | | ^1B1 | 2 | 0.3217565 | 8.75544 | 70617.384 | 95.26 | | ^1B1 | 3 | 0.3704113 | 10.07940 | 81295.877 | 95.20 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2601162 | 7.07812 | 57088.906 | 98.38 | | ^3B1 | 2 | 0.3165184 | 8.61290 | 69467.758 | 98.56 | | ^3B1 | 3 | 0.3665915 | 9.97546 | 80457.532 | 98.40 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2627347 | 7.14938 | 57663.609 | 95.15 | | ^1B2 | 2 | 0.3217565 | 8.75544 | 70617.384 | 95.26 | | ^1B2 | 3 | 0.3704113 | 10.07940 | 81295.877 | 95.20 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2601162 | 7.07812 | 57088.906 | 98.38 | | ^3B2 | 2 | 0.3165184 | 8.61290 | 69467.758 | 98.56 | | ^3B2 | 3 | 0.3665915 | 9.97546 | 80457.532 | 98.40 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3998774 | 10.88122 | 87762.939 | 95.44 | | ^1A2 | 2 | 0.4015062 | 10.92554 | 88120.434 | 95.65 | | ^1A2 | 3 | 0.4904708 | 13.34639 | 107645.907 | 95.09 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3957403 | 10.76864 | 86854.955 | 98.58 | | ^3A2 | 2 | 0.4008315 | 10.90718 | 87972.334 | 98.50 | | ^3A2 | 3 | 0.4911119 | 13.36384 | 107786.605 | 98.33 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.4718146095 2 ^1A1 -106.3786463050 3 ^1A1 -106.3154646130 1 ^3A1 -106.4801464585 2 ^3A1 -106.3859451151 3 ^3A1 -106.3181038457 1 ^1B1 -106.3937516825 2 ^1B1 -106.3347299398 3 ^1B1 -106.2860751463 1 ^3B1 -106.3963702238 2 ^3B1 -106.3399680219 3 ^3B1 -106.2898949264 1 ^1B2 -106.3937516825 2 ^1B2 -106.3347299398 3 ^1B2 -106.2860751463 1 ^3B2 -106.3963702238 2 ^3B2 -106.3399680219 3 ^3B2 -106.2898949264 1 ^1A2 -106.2566090419 2 ^1A2 -106.2549801770 3 ^1A2 -106.1660155751 1 ^3A2 -106.2607461240 2 ^3A2 -106.2556549688 3 ^3A2 -106.1653745051 Total SCF energy: -106.4458050069 Total RSTAR energy: -106.6564864200 Total CC3 energy: -106.6607231184 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1806300 | 4.91519 | 39643.698 | 90.19 | | ^1A1 | 2 | 0.2753323 | 7.49217 | 60428.462 | 91.22 | | ^1A1 | 3 | 0.3368212 | 9.16537 | 73923.702 | 90.11 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1765516 | 4.80421 | 38748.602 | 96.95 | | ^3A1 | 2 | 0.2704659 | 7.35975 | 59360.395 | 96.74 | | ^3A1 | 3 | 0.3351424 | 9.11969 | 73555.265 | 96.27 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2606836 | 7.09356 | 57213.430 | 90.61 | | ^1B1 | 2 | 0.3216534 | 8.75263 | 70594.751 | 91.53 | | ^1B1 | 3 | 0.3686564 | 10.03165 | 80910.719 | 90.89 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2588174 | 7.04278 | 56803.847 | 96.73 | | ^3B1 | 2 | 0.3180639 | 8.65496 | 69806.961 | 97.22 | | ^3B1 | 3 | 0.3653466 | 9.94159 | 80184.310 | 96.78 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2606836 | 7.09356 | 57213.430 | 90.61 | | ^1B2 | 2 | 0.3216534 | 8.75263 | 70594.751 | 91.53 | | ^1B2 | 3 | 0.3686564 | 10.03165 | 80910.719 | 90.89 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2588174 | 7.04278 | 56803.847 | 96.73 | | ^3B2 | 2 | 0.3180639 | 8.65496 | 69806.961 | 97.22 | | ^3B2 | 3 | 0.3653466 | 9.94159 | 80184.310 | 96.78 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3996014 | 10.87371 | 87702.366 | 91.63 | | ^1A2 | 2 | 0.4013854 | 10.92225 | 88093.904 | 91.81 | | ^1A2 | 3 | 0.4893180 | 13.31502 | 107392.891 | 90.68 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3963361 | 10.78485 | 86985.719 | 97.00 | | ^3A2 | 2 | 0.4007959 | 10.90621 | 87964.538 | 96.86 | | ^3A2 | 3 | 0.4901939 | 13.33885 | 107585.123 | 96.60 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.4800931396 2 ^1A1 -106.3853907831 3 ^1A1 -106.3239019450 1 ^3A1 -106.4841714973 2 ^3A1 -106.3902572576 3 ^3A1 -106.3255806696 1 ^1B1 -106.4000395492 2 ^1B1 -106.3390697636 3 ^1B1 -106.2920667518 1 ^3B1 -106.4019057440 2 ^3B1 -106.3426591982 3 ^3B1 -106.2953765189 1 ^1B2 -106.4000395492 2 ^1B2 -106.3390697636 3 ^1B2 -106.2920667518 1 ^3B2 -106.4019057440 2 ^3B2 -106.3426591982 3 ^3B2 -106.2953765189 1 ^1A2 -106.2611217320 2 ^1A2 -106.2593377542 3 ^1A2 -106.1714050973 1 ^3A2 -106.2643870166 2 ^3A2 -106.2599271879 3 ^3A2 -106.1705292248 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1123.674 155.703 Date and time (Linux) : Wed Oct 9 16:41:48 2019 Host name : nazare065.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 18 minutes 44 seconds Total wall time used in DALTON: 2 minutes 36 seconds Date and time (Linux) : Wed Oct 9 16:41:48 2019 Host name : nazare065.cluster