************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 16:43:47 2019 Host name : nazare079.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.100 ******************************************************************* *********** 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 0.29666658 Isotope 1 3 : 0.00000000 0.00000000 -0.80333342 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 -0.8033334182 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.2966665818 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 : 0.582095 0.000000 Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 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 0.582095 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.736124 0.000000 1.000000 0.000000 IC 1.736124 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 291096.19 MHz ( 9.709924 cm-1) @ Nuclear repulsion energy : 24.545454545455 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 0.25999898 0.66085145 2.20436317 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.05 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.401742 -3.237218 -1.210210 -0.357894 -0.176095 -0.106042 Huckel EWMO eigenvalues for symmetry : 2 -0.748369 -0.111631 Huckel EWMO eigenvalues for symmetry : 3 -0.748369 -0.111631 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:43:47 2019 Host name : nazare079.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -102.764828131 3.90D+00 -1.03D+02 4 1 1 0 Virial theorem: -V/T = 1.882494 @ MULPOP Li 0.42; F -0.42; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -103.887714385 2.44D+00 -1.12D+00 4 1 1 0 Virial theorem: -V/T = 1.984364 @ MULPOP Li -0.66; F 0.66; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -104.219486743 6.44D-01 -3.32D-01 4 1 1 0 Virial theorem: -V/T = 1.960488 @ MULPOP Li -0.50; F 0.50; 3 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 4 -104.312857394 3.15D-01 -9.34D-02 4 1 1 0 Virial theorem: -V/T = 1.964389 @ MULPOP Li -0.52; F 0.52; 4 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 5 -104.346482112 1.21D-01 -3.36D-02 4 1 1 0 Virial theorem: -V/T = 1.963283 @ MULPOP Li -0.51; F 0.51; 5 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 6 -104.353387588 4.86D-02 -6.91D-03 4 1 1 0 Virial theorem: -V/T = 1.962786 @ MULPOP Li -0.52; F 0.52; 6 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 7 -104.354190630 1.63D-02 -8.03D-04 4 1 1 0 Virial theorem: -V/T = 1.963348 @ MULPOP Li -0.53; F 0.53; ----------------------------------------------------------------------------- @ 8 -104.354234659 4.28D-03 -4.40D-05 4 1 1 0 Virial theorem: -V/T = 1.963108 @ MULPOP Li -0.53; F 0.53; ----------------------------------------------------------------------------- @ 9 -104.354237005 7.80D-04 -2.35D-06 4 1 1 0 Virial theorem: -V/T = 1.963066 @ MULPOP Li -0.53; F 0.53; ----------------------------------------------------------------------------- @ 10 -104.354237086 1.64D-04 -8.03D-08 4 1 1 0 Virial theorem: -V/T = 1.963059 @ MULPOP Li -0.53; F 0.53; ----------------------------------------------------------------------------- @ 11 -104.354237094 3.24D-05 -7.85D-09 4 1 1 0 Virial theorem: -V/T = 1.963058 @ MULPOP Li -0.53; F 0.53; ----------------------------------------------------------------------------- @ 12 -104.354237094 4.44D-06 -1.60D-10 4 1 1 0 Virial theorem: -V/T = 1.963058 @ MULPOP Li -0.53; F 0.53; ----------------------------------------------------------------------------- @ 13 -104.354237094 7.00D-07 -3.87D-12 4 1 1 0 @ *** DIIS converged in 13 iterations ! @ Converged SCF energy, gradient: -104.354237093706 7.00D-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 -27.07113069 -4.11422475 -1.77116825 -0.24632464 0.02061005 0.10132632 0.20178376 0.29090536 0.32975230 0.58982398 0.69332900 1.52019424 2.23384766 3.35273914 5.09581335 7.58834859 2 B1 -1.38751908 0.03973472 0.18173492 0.33388420 1.26929487 3.07544986 3 B2 -1.38751908 0.03973472 0.18173492 0.33388420 1.26929487 3.07544986 4 A2 0.32975230 3.35273914 E(LUMO) : 0.02061005 au (symmetry 1) - E(HOMO) : -0.24632464 au (symmetry 1) ------------------------------------------ gap : 0.26693470 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.039 0.009 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -104.354237093706 @ Nuclear repulsion: 24.545454545455 @ Electronic energy: -128.899691639160 @ Final gradient norm: 0.000000700155 Date and time (Linux) : Wed Oct 9 16:43:47 2019 Host name : nazare079.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s -0.0029 -0.9386 -0.3661 -0.2952 -0.0987 -0.2097 -0.0958 2 Li :s -0.0090 -0.2450 -0.0244 -0.9787 -0.4985 -0.6894 -0.7471 3 Li :s 0.0005 0.0214 -0.0014 -0.2165 0.8482 1.4951 0.8987 4 Li :pz 0.0001 -0.0145 0.0073 0.2829 0.1413 0.5529 -1.3479 5 Li :pz -0.0000 0.0122 -0.0042 -0.1075 0.7889 -0.8030 0.6558 6 Li :dxx 0.0018 0.0437 0.0096 0.0682 -0.0349 -0.1178 -0.1522 7 Li :dyy 0.0018 0.0437 0.0096 0.0682 -0.0349 -0.1178 -0.1522 8 Li :dzz 0.0021 0.0674 0.0016 0.0645 0.0228 -0.1046 -0.1166 9 F :s -1.0014 -0.0086 0.0363 0.0615 0.0035 0.0368 -0.0026 10 F :s -0.0087 -0.5137 1.0022 0.4147 -0.0441 0.1758 0.0978 11 F :s 0.0068 0.4693 -0.0367 -0.2536 -0.1699 -0.4271 0.4157 12 F :pz 0.0081 0.3493 0.4266 -0.1824 -0.0497 -0.1173 0.4030 13 F :pz -0.0065 -0.3017 -0.1049 0.2824 0.0993 0.2006 0.2163 14 F :dxx 0.0009 0.0047 0.0139 0.0047 -0.0005 0.0068 -0.0129 15 F :dyy 0.0009 0.0047 0.0139 0.0047 -0.0005 0.0068 -0.0129 16 F :dzz 0.0002 -0.0334 -0.0156 0.0157 0.0056 0.0080 -0.0002 Orbital 8 9 10 11 12 13 14 1 Li :s 0.4156 0.0000 0.7136 1.2321 -1.0503 -2.8008 0.0000 2 Li :s 0.2647 0.0000 3.3575 1.1884 -2.7805 -7.0529 0.0000 3 Li :s -0.4734 0.0000 0.3586 0.0671 -0.1212 0.4897 0.0000 4 Li :pz 0.5068 -0.0000 0.7313 0.4290 0.7372 -0.6533 0.0000 5 Li :pz -0.3036 0.0000 -0.2598 -0.2516 -0.2189 0.2477 -0.0000 6 Li :dxx -0.1784 -0.4986 -1.0725 -0.2512 0.6342 1.3998 0.0558 7 Li :dyy -0.1784 0.4986 -1.0725 -0.2512 0.6342 1.3998 -0.0558 8 Li :dzz 0.6791 -0.0000 -0.6488 -0.5332 1.0082 1.4291 -0.0000 9 F :s -0.0359 0.0000 -0.0017 -0.2096 0.2027 -0.7505 0.0000 10 F :s -0.3345 -0.0000 -0.0496 -1.1643 0.9604 -2.8102 0.0000 11 F :s -0.2298 -0.0000 -0.5275 0.5959 -1.0686 5.3069 -0.0000 12 F :pz 0.2816 -0.0000 -0.1591 1.2043 1.1646 0.2366 -0.0000 13 F :pz -0.2836 0.0000 -0.5746 -0.3842 -2.1533 -0.8807 0.0000 14 F :dxx -0.0163 -0.0142 0.0229 -0.0587 0.0726 -0.0247 -0.5015 15 F :dyy -0.0163 0.0142 0.0229 -0.0587 0.0726 -0.0247 0.5015 16 F :dzz 0.0224 0.0000 -0.0203 0.0141 0.0088 -0.2789 0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :px 0.0030 -0.0823 1.5296 0.2034 -0.9599 0.1376 2 Li :px 0.0014 -0.9522 -0.9471 -0.1133 0.3427 -0.0752 3 Li :dxz 0.0280 -0.0436 0.1097 1.0859 -0.3903 -0.0725 4 F :px -1.1185 0.1232 -0.3079 -0.0793 -1.2421 0.1449 5 F :px 0.1485 -0.0153 -0.2305 -0.2590 2.2070 -0.1295 6 F :dxz 0.0750 -0.0062 0.0162 0.0377 0.0242 1.0014 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :py 0.0030 -0.0823 1.5296 0.2034 -0.9599 0.1376 2 Li :py 0.0014 -0.9522 -0.9471 -0.1133 0.3427 -0.0752 3 Li :dyz 0.0280 -0.0436 0.1097 1.0859 -0.3903 -0.0725 4 F :py -1.1185 0.1232 -0.3079 -0.0793 -1.2421 0.1449 5 F :py 0.1485 -0.0153 -0.2305 -0.2590 2.2070 -0.1295 6 F :dyz 0.0750 -0.0062 0.0162 0.0377 0.0242 1.0014 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 Li :dxy -0.9972 -0.1115 2 F :dxy -0.0284 1.0031 Total CPU time used in SIRIUS : 0.07 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 16:43:47 2019 Host name : nazare079.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -27.0711 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -4.1142 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 34 Number of t2 amplitudes : 1300 Total number of amplitudes in ccsd : 1334 Iter. 1: Coupled cluster MP2 energy : -104.4954210363869720 Iter. 1: Coupled cluster CC2 energy : -104.4954171680889203 Iter. 2: Coupled cluster CC2 energy : -104.4965734313749977 Iter. 3: Coupled cluster CC2 energy : -104.4967905835709701 Iter. 4: Coupled cluster CC2 energy : -104.4968168941325075 Iter. 5: Coupled cluster CC2 energy : -104.4968381714085837 Iter. 6: Coupled cluster CC2 energy : -104.4968453277863034 Iter. 7: Coupled cluster CC2 energy : -104.4968459482018659 Iter. 8: Coupled cluster CC2 energy : -104.4968458897265151 Iter. 9: Coupled cluster CC2 energy : -104.4968459289778053 Iter. 10: Coupled cluster CC2 energy : -104.4968459554980313 Iter. 11: Coupled cluster CC2 energy : -104.4968459553477089 CC2 energy converged to within 0.10D-07 is -104.496845955348 Final 2-norm of the CC vector function: 2.89675691D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.3542370937 Total MP2 energy: -104.4954210364 Total CC2 energy: -104.4968459553 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1334 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1342149178 3.6521736943 2 0.2154600488 5.8629661698 3 0.2252022792 6.1280657454 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.362631037572527 @@ 1 2 -104.281385906547499 @@ 1 3 -104.271643676105398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1994 % Double Excitation Contribution : 2.8006 % ||T1||/||T2|| : 5.8913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.972896 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.115510 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.079155 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.035855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.197180 Printed all double excitations greater than 0.033470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5600 % Double Excitation Contribution : 1.4400 % ||T1||/||T2|| : 8.2733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.909679 | | 1 1 | 3 2 | 15 | | -0.346219 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.028774 | | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.070814 | | 1 1 1 1 | 7 7 2 2 | 19 19 | 190 | -0.026146 | | 2 2 1 1 | 1 1 2 2 | 6 6 | 616 | 0.030971 | | 3 3 1 1 | 1 1 2 2 | 6 6 | 916 | 0.030971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198555 Printed all double excitations greater than 0.024000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0169 % Double Excitation Contribution : 1.9831 % ||T1||/||T2|| : 7.0304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.433233 | | 1 1 | 3 2 | 15 | | 0.793865 | | 1 1 | 4 2 | 16 | | 0.333907 | | 1 1 | 7 2 | 19 | | 0.201673 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.031311 | | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.044999 | | 1 1 1 1 | 7 7 2 2 | 19 19 | 190 | 0.035508 | | 2 2 1 1 | 2 1 2 2 | 7 6 | 622 | 0.033913 | | 2 2 1 1 | 2 2 2 2 | 7 7 | 623 | -0.032412 | | 3 3 1 1 | 2 1 2 2 | 7 6 | 922 | 0.033913 | | 3 3 1 1 | 2 2 2 2 | 7 7 | 923 | -0.032412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198007 Printed all double excitations greater than 0.028164 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2634 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1021419192 2.7794230077 2 0.1843194754 5.0155880616 3 0.1955507548 5.3212067206 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.394704036132538 @@ 1 2 -104.312526479979411 @@ 1 3 -104.301295200578821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7895 % Double Excitation Contribution (+/-): 0.0225 % / 0.1880 % ||T1||/||T2|| : 21.7724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.907228 | | 1 1 | 2 2 | 14 | | 0.228495 | | 1 1 | 3 2 | 15 | | -0.343819 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.023640 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.011569 | | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.013526 | | 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | -0.014240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199789 Printed all double excitations greater than 0.009176 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5801 % Double Excitation Contribution (+/-): 0.0756 % / 0.3443 % ||T1||/||T2|| : 15.4004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.392640 | | 1 1 | 2 2 | 14 | | -0.548912 | | 1 1 | 3 2 | 15 | | 0.603896 | | 1 1 | 4 2 | 16 | | 0.382776 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.034977 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.020830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199580 Printed all double excitations greater than 0.012959 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.3212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7191 % Double Excitation Contribution (+/-): 0.0345 % / 0.2464 % ||T1||/||T2|| : 18.8430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.773807 | | 1 1 | 3 2 | 15 | | 0.547578 | | 1 1 | 4 2 | 16 | | 0.283091 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.023058 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.018086 | | 1 1 1 1 | 6 2 2 2 | 18 14 | (-) 167 | -0.019327 | | 2 2 1 1 | 2 1 2 2 | 7 6 | (-) 622 | -0.013778 | | 3 3 1 1 | 2 1 2 2 | 7 6 | (-) 922 | -0.013778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199719 Printed all double excitations greater than 0.010599 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.207 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1534685601 4.1760919527 2 0.2721045444 7.4043413037 3 0.3770206278 10.2592531569 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.343377395258770 @@ 2 2 -104.224741410919492 @@ 2 3 -104.119825327591926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6151 % Double Excitation Contribution : 3.3849 % ||T1||/||T2|| : 5.3425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.970536 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.106054 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.099320 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.036844 | | 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | -0.042813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196586 Printed all double excitations greater than 0.036796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0957 % Double Excitation Contribution : 2.9043 % ||T1||/||T2|| : 5.7820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 7 | | 0.971849 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.042785 | | 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.060426 | | 2 1 1 1 | 5 10 1 1 | 5 10 | 221 | -0.055226 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.050366 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.067178 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.037635 | | 1 1 2 1 | 9 8 1 1 | 19 8 | 187 | 0.034334 | | 1 1 2 1 | 1 11 1 1 | 11 11 | 251 | 0.038056 | | 2 3 3 1 | 3 4 1 1 | 12 4 | 870 | 0.034334 | | 2 3 3 1 | 4 4 1 1 | 13 4 | 871 | -0.055226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197074 Printed all double excitations greater than 0.034084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6877 % Double Excitation Contribution : 4.3123 % ||T1||/||T2|| : 4.7106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 8 | | 0.973294 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.102719 | | 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.069121 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.119227 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.068017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.195640 Printed all double excitations greater than 0.041532 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1056804657 2.8757117551 2 0.2269475573 6.1755571772 3 0.3463345853 9.4242434648 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.391165489668552 @@ 2 2 -104.269898398047957 @@ 2 3 -104.150511370083549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7837 % Double Excitation Contribution (+/-): 0.0135 % / 0.2028 % ||T1||/||T2|| : 21.4802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.860835 | | 2 1 | 2 2 | 7 | | -0.497560 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 1 | 5 10 | (-) 221 | 0.009701 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.026249 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.022133 | | 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.009722 | | 2 3 3 1 | 4 4 1 1 | 13 4 | (-) 871 | -0.009701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199784 Printed all double excitations greater than 0.009301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5977 % Double Excitation Contribution (+/-): 0.0115 % / 0.3908 % ||T1||/||T2|| : 15.7353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.500524 | | 2 1 | 2 2 | 7 | | 0.840867 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.029992 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.030215 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.026991 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.021924 | | 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.015001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199597 Printed all double excitations greater than 0.012685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7871 % Double Excitation Contribution (+/-): 0.0150 % / 0.1978 % ||T1||/||T2|| : 21.6502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 7 | | -0.209663 | | 2 1 | 3 2 | 8 | | -0.976245 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | 0.011383 | | 1 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | 0.026362 | | 1 1 2 1 | 2 11 1 1 | 12 11 | (-) 252 | 0.018037 | | 1 1 2 1 | 3 11 1 1 | 13 11 | (-) 253 | -0.013944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9992 Printed all single excitations greater than 0.199787 Printed all double excitations greater than 0.009228 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.207 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1534685601 4.1760919527 2 0.2721045444 7.4043413037 3 0.3770206278 10.2592531569 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.343377395258770 @@ 3 2 -104.224741410919492 @@ 3 3 -104.119825327591926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6151 % Double Excitation Contribution : 3.3849 % ||T1||/||T2|| : 5.3425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.970536 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.106054 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.099320 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.036844 | | 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | -0.042813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.196586 Printed all double excitations greater than 0.036796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0957 % Double Excitation Contribution : 2.9043 % ||T1||/||T2|| : 5.7820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 7 | | 0.971849 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.042785 | | 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.060426 | | 3 1 1 1 | 5 10 1 1 | 5 10 | 221 | 0.055226 | | 4 1 2 1 | 1 11 1 1 | 11 11 | 251 | 0.038056 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.050366 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.067178 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.037635 | | 1 1 3 1 | 7 8 1 1 | 19 8 | 187 | -0.034334 | | 2 2 3 1 | 3 4 1 1 | 12 4 | 870 | 0.034334 | | 2 2 3 1 | 4 4 1 1 | 13 4 | 871 | -0.055226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.197074 Printed all double excitations greater than 0.034084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6877 % Double Excitation Contribution : 4.3123 % ||T1||/||T2|| : 4.7106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 8 | | 0.973294 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.102719 | | 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.069121 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.119227 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.068017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.195640 Printed all double excitations greater than 0.041532 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1056804657 2.8757117551 2 0.2269475573 6.1755571772 3 0.3463345853 9.4242434648 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.391165489668552 @@ 3 2 -104.269898398047957 @@ 3 3 -104.150511370083549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7837 % Double Excitation Contribution (+/-): 0.0135 % / 0.2028 % ||T1||/||T2|| : 21.4802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.860835 | | 3 1 | 2 2 | 7 | | -0.497560 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 10 1 1 | 5 10 | (-) 221 | -0.009701 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.026249 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.022133 | | 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.009722 | | 2 2 3 1 | 4 4 1 1 | 13 4 | (-) 871 | -0.009701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199784 Printed all double excitations greater than 0.009301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5977 % Double Excitation Contribution (+/-): 0.0115 % / 0.3908 % ||T1||/||T2|| : 15.7353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.500524 | | 3 1 | 2 2 | 7 | | 0.840867 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.029992 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.030215 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.026991 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.021924 | | 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.015001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199597 Printed all double excitations greater than 0.012685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7871 % Double Excitation Contribution (+/-): 0.0150 % / 0.1978 % ||T1||/||T2|| : 21.6502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 7 | | -0.209663 | | 3 1 | 3 2 | 8 | | -0.976245 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | 0.011383 | | 4 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | 0.026362 | | 4 1 2 1 | 2 11 1 1 | 12 11 | (-) 252 | 0.018037 | | 1 1 3 1 | 1 11 1 1 | 13 11 | (-) 253 | -0.013944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9992 Printed all single excitations greater than 0.199787 Printed all double excitations greater than 0.009228 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1066 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.140 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no.164 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3568793028 9.7111798244 2 0.5750002848 15.6465536711 3 0.7139200497 19.4267527689 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.139966652570791 @@ 4 2 -103.921845670528100 @@ 4 3 -103.782925905599697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1808 % Double Excitation Contribution : 5.8192 % ||T1||/||T2|| : 4.0230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.970436 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | -0.118344 | | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.097803 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.097803 | | 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.116219 | | 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | -0.058048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.194094 Printed all double excitations greater than 0.048246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2567 % Double Excitation Contribution : 98.7433 % ||T1||/||T2|| : 0.1128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.111578 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.992431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9987 Printed all single excitations greater than 0.022420 Printed all double excitations greater than 0.198739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0424 % Double Excitation Contribution : 99.9576 % ||T1||/||T2|| : 0.0206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | -0.013783 | | 2 3 | 2 1 | 11 | | -0.004670 | | 3 2 | 1 1 | 5 | | 0.013782 | | 3 2 | 2 1 | 6 | | 0.004670 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.706950 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.706954 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.004117 Printed all double excitations greater than 0.199958 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2118 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3325152883 9.0482012665 2 0.5720526492 15.5663444259 3 0.7138973854 19.4261360409 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.164330667014113 @@ 4 2 -103.924793306140302 @@ 4 3 -103.782948569938696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.8703 % Double Excitation Contribution (+/-): 0.0094 % / 0.1202 % ||T1||/||T2|| : 27.7505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.999241 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.021388 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.016885 | | 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | 0.010900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.199870 Printed all double excitations greater than 0.007202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0479 % Double Excitation Contribution (+/-): 0.0002 % / 99.9519 % ||T1||/||T2|| : 0.0219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.015398 | | 3 2 | 1 1 | 5 | | -0.015397 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | 0.999758 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.004379 Printed all double excitations greater than 0.199952 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2107 % Double Excitation Contribution (+/-): 0.0008 % / 99.7885 % ||T1||/||T2|| : 0.0459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | -0.041531 | | 3 2 | 2 1 | 6 | | -0.018478 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | 0.998933 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.009179 Printed all double excitations greater than 0.199789 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 34 Number of t2 amplitudes : 1300 Total number of amplitudes in ccsd : 1334 Iter. 1: Coupled cluster RSTAR energy : -104.4968459553477089 Iter. 1: Coupled cluster CCSD energy : -104.5109295980211499 Iter. 2: Coupled cluster CCSD energy : -104.5156394681587813 Iter. 3: Coupled cluster CCSD energy : -104.5155783408968944 Iter. 4: Coupled cluster CCSD energy : -104.5155604505429778 Iter. 5: Coupled cluster CCSD energy : -104.5155508884489137 Iter. 6: Coupled cluster CCSD energy : -104.5155505613601861 Iter. 7: Coupled cluster CCSD energy : -104.5155501539580030 Iter. 8: Coupled cluster CCSD energy : -104.5155496487264060 Iter. 9: Coupled cluster CCSD energy : -104.5155495642651289 Iter. 10: Coupled cluster CCSD energy : -104.5155494386957145 Iter. 11: Coupled cluster CCSD energy : -104.5155494121906372 Iter. 12: Coupled cluster CCSD energy : -104.5155494158700265 CCSD energy converged to within 0.10D-07 is -104.515549415870 Final 2-norm of the CC vector function: 3.05586770D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.3542370937 Total RSTAR energy: -104.4968459553 Total CCSD energy: -104.5155494159 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1334 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1311333903 3.5683210676 2 0.2158562153 5.8737464082 3 0.2247233464 6.1150333189 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.384416025520480 @@ 1 2 -104.299693200584827 @@ 1 3 -104.290826069504547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9750 % Double Excitation Contribution : 7.0250 % ||T1||/||T2|| : 3.6380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.949569 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.161374 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.133088 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.106472 | | 1 1 1 1 | 6 1 2 2 | 18 13 | 166 | -0.056771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.192847 Printed all double excitations greater than 0.053009 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8339 % Double Excitation Contribution : 4.1661 % ||T1||/||T2|| : 4.7962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.923943 | | 1 1 | 3 2 | 15 | | -0.271639 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.072059 | | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.120391 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | -0.056024 | | 2 2 1 1 | 1 1 2 2 | 6 6 | 616 | 0.049864 | | 2 2 1 1 | 2 1 2 2 | 7 6 | 622 | -0.046060 | | 3 3 1 1 | 1 1 2 2 | 6 6 | 916 | 0.049864 | | 3 3 1 1 | 2 1 2 2 | 7 6 | 922 | -0.046060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.195790 Printed all double excitations greater than 0.040822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.1150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0715 % Double Excitation Contribution : 4.9285 % ||T1||/||T2|| : 4.3920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.358938 | | 1 1 | 3 2 | 15 | | 0.810706 | | 1 1 | 4 2 | 16 | | 0.335241 | | 1 1 | 7 2 | 19 | | 0.208541 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.062768 | | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.068209 | | 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | -0.057374 | | 2 2 1 1 | 2 1 2 2 | 7 6 | 622 | 0.070691 | | 2 2 1 1 | 2 2 2 2 | 7 7 | 623 | -0.061449 | | 3 3 1 1 | 2 1 2 2 | 7 6 | 922 | 0.070691 | | 3 3 1 1 | 2 2 2 2 | 7 7 | 923 | -0.061449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.195009 Printed all double excitations greater than 0.044401 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2634 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1063927787 2.8950947773 2 0.1856672960 5.0522641278 3 0.1984817527 5.4009632300 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.409156637209634 @@ 1 2 -104.329882119828085 @@ 1 3 -104.317067663220001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4342 % Double Excitation Contribution (+/-): 0.0250 % / 0.5408 % ||T1||/||T2|| : 13.2563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.910210 | | 1 1 | 2 2 | 14 | | 0.219199 | | 1 1 | 3 2 | 15 | | -0.337850 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.039039 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.027296 | | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.027746 | | 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | -0.024180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199433 Printed all double excitations greater than 0.015044 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8690 % Double Excitation Contribution (+/-): 0.0923 % / 1.0387 % ||T1||/||T2|| : 9.3496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.370343 | | 1 1 | 2 2 | 14 | | -0.516744 | | 1 1 | 3 2 | 15 | | 0.630716 | | 1 1 | 4 2 | 16 | | 0.391930 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.059028 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.051342 | | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.025089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198866 Printed all double excitations greater than 0.021270 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1029 % Double Excitation Contribution (+/-): 0.0354 % / 0.8617 % ||T1||/||T2|| : 10.5104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.800606 | | 1 1 | 3 2 | 15 | | 0.514904 | | 1 1 | 4 2 | 16 | | 0.260532 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.047710 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.035786 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.032074 | | 1 1 1 1 | 6 2 2 2 | 18 14 | (-) 167 | -0.032470 | | 2 2 1 1 | 2 1 2 2 | 7 6 | (-) 622 | -0.025162 | | 3 3 1 1 | 2 1 2 2 | 7 6 | (-) 922 | -0.025162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018943 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1496886459 4.0732352556 2 0.2677612973 7.2861555369 3 0.3255668751 8.8591253252 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.365860769964712 @@ 2 2 -104.247788118586314 @@ 2 3 -104.189982540741354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9901 % Double Excitation Contribution : 9.0099 % ||T1||/||T2|| : 3.1779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.937909 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.165970 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.153853 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.104621 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.061707 | | 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | -0.073678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.190777 Printed all double excitations greater than 0.060033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1660 % Double Excitation Contribution : 8.8340 % ||T1||/||T2|| : 3.2125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 7 | | 0.936845 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.072953 | | 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.133962 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.074063 | | 2 1 1 1 | 5 10 1 1 | 5 10 | 221 | -0.085243 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.075599 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.120606 | | 1 1 2 1 | 9 8 1 1 | 19 8 | 187 | 0.062707 | | 1 1 2 1 | 1 11 1 1 | 11 11 | 251 | 0.061080 | | 2 3 3 1 | 3 4 1 1 | 12 4 | 870 | 0.062707 | | 2 3 3 1 | 4 4 1 1 | 13 4 | 871 | -0.085243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.190962 Printed all double excitations greater than 0.059444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.1489 % Double Excitation Contribution : 66.8511 % ||T1||/||T2|| : 0.7042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.171935 | | 2 1 | 3 2 | 8 | | 0.543817 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.501919 | | 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.191219 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.508793 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.246115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.115150 Printed all double excitations greater than 0.163525 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1095021531 2.9797051610 2 0.2279198235 6.2020138855 3 0.3261777305 8.8757475449 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.406047262727085 @@ 2 2 -104.287629592401728 @@ 2 3 -104.189371685385936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2941 % Double Excitation Contribution (+/-): 0.0149 % / 0.6910 % ||T1||/||T2|| : 11.8603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.862158 | | 2 1 | 2 2 | 7 | | -0.491021 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 1 1 | 5 10 | (-) 221 | 0.017350 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.048221 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.040052 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.024081 | | 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.020250 | | 2 3 3 1 | 4 4 1 1 | 13 4 | (-) 871 | -0.017350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199293 Printed all double excitations greater than 0.016803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5858 % Double Excitation Contribution (+/-): 0.0103 % / 1.4039 % ||T1||/||T2|| : 8.3494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.485112 | | 2 1 | 2 2 | 7 | | 0.844845 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.057393 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.057204 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.042144 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.037084 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.038465 | | 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.027452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198581 Printed all double excitations greater than 0.023784 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.0409 % Double Excitation Contribution (+/-): 0.0495 % / 84.9096 % ||T1||/||T2|| : 0.4208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.196702 | | 2 1 | 2 2 | 7 | | -0.135813 | | 2 1 | 3 2 | 8 | | -0.304426 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.485219 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.618075 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.325467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9344 Printed all single excitations greater than 0.077565 Printed all double excitations greater than 0.184347 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1496886459 4.0732352556 2 0.2677612973 7.2861555369 3 0.3255668751 8.8591253252 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.365860769964712 @@ 3 2 -104.247788118586314 @@ 3 3 -104.189982540741354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9901 % Double Excitation Contribution : 9.0099 % ||T1||/||T2|| : 3.1779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.937909 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.165970 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.153853 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.104621 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.061707 | | 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | -0.073678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.190777 Printed all double excitations greater than 0.060033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1660 % Double Excitation Contribution : 8.8340 % ||T1||/||T2|| : 3.2125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 7 | | 0.936845 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.072953 | | 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.133962 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.074063 | | 3 1 1 1 | 5 10 1 1 | 5 10 | 221 | 0.085243 | | 4 1 2 1 | 1 11 1 1 | 11 11 | 251 | 0.061080 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.075599 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.120606 | | 1 1 3 1 | 7 8 1 1 | 19 8 | 187 | -0.062707 | | 2 2 3 1 | 3 4 1 1 | 12 4 | 870 | 0.062707 | | 2 2 3 1 | 4 4 1 1 | 13 4 | 871 | -0.085243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.190962 Printed all double excitations greater than 0.059444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.1489 % Double Excitation Contribution : 66.8511 % ||T1||/||T2|| : 0.7042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.171935 | | 3 1 | 3 2 | 8 | | 0.543817 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.501919 | | 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.191219 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.508793 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.246115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.115150 Printed all double excitations greater than 0.163525 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1095021531 2.9797051610 2 0.2279198235 6.2020138855 3 0.3261777305 8.8757475449 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.406047262727085 @@ 3 2 -104.287629592401728 @@ 3 3 -104.189371685385936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2941 % Double Excitation Contribution (+/-): 0.0149 % / 0.6910 % ||T1||/||T2|| : 11.8603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.862158 | | 3 1 | 2 2 | 7 | | -0.491021 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 10 1 1 | 5 10 | (-) 221 | -0.017350 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.048221 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.040052 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.024081 | | 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.020250 | | 2 2 3 1 | 4 4 1 1 | 13 4 | (-) 871 | -0.017350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199293 Printed all double excitations greater than 0.016803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5858 % Double Excitation Contribution (+/-): 0.0103 % / 1.4039 % ||T1||/||T2|| : 8.3494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.485112 | | 3 1 | 2 2 | 7 | | 0.844845 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.057393 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.057204 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.042144 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.037084 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.038465 | | 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.027452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198581 Printed all double excitations greater than 0.023784 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.0409 % Double Excitation Contribution (+/-): 0.0495 % / 84.9096 % ||T1||/||T2|| : 0.4208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.196702 | | 3 1 | 2 2 | 7 | | -0.135813 | | 3 1 | 3 2 | 8 | | -0.304426 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.485219 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.618075 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.325467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9344 Printed all single excitations greater than 0.077565 Printed all double excitations greater than 0.184347 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1066 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2960235027 8.0552092682 2 0.3913505058 10.6491889747 3 0.4240642019 11.5393739264 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.219525913132216 @@ 4 2 -104.124198910045834 @@ 4 3 -104.091485214013304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.0744 % Double Excitation Contribution : 58.9256 % ||T1||/||T2|| : 0.8349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.640782 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | -0.442632 | | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.372715 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.372715 | | 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.281107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.128179 Printed all double excitations greater than 0.153526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.9699 % Double Excitation Contribution : 63.0301 % ||T1||/||T2|| : 0.7659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.607876 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.606999 | | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.237361 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | -0.237361 | | 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.168968 | | 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | 0.184427 | | 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | -0.165653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.121606 Printed all double excitations greater than 0.158783 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0226 % Double Excitation Contribution : 99.9774 % ||T1||/||T2|| : 0.0150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | -0.009965 | | 2 3 | 2 1 | 11 | | -0.003294 | | 3 2 | 1 1 | 5 | | 0.009965 | | 3 2 | 2 1 | 6 | | 0.003294 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.665865 | | 3 2 1 1 | 3 1 2 2 | 8 6 | 128 | 0.233434 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.665865 | | 3 2 1 1 | 1 3 2 2 | 6 8 | 174 | -0.233434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.003007 Printed all double excitations greater than 0.199977 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2118 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3216395475 8.7522573034 2 0.3355173313 9.1298910103 3 0.4281704436 11.6511104487 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.193909868395693 @@ 4 2 -104.180032084598281 @@ 4 3 -104.087378972250718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1163 % Double Excitation Contribution (+/-): 0.0651 % / 99.8186 % ||T1||/||T2|| : 0.0341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.020570 | | 2 3 | 2 1 | 11 | | -0.012397 | | 3 2 | 1 1 | 5 | | -0.020577 | | 3 2 | 2 1 | 6 | | 0.012394 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | 0.662277 | | 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.472667 | | 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | -0.472667 | | 3 2 1 1 | 2 2 2 2 | 7 7 | (-) 151 | 0.252233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.006819 Printed all double excitations greater than 0.199884 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0450 % Double Excitation Contribution (+/-): 0.0115 % / 0.9436 % ||T1||/||T2|| : 10.1839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.995105 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.059593 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.042956 | | 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | 0.040447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9986 Printed all single excitations greater than 0.199043 Printed all double excitations greater than 0.019545 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2961 % Double Excitation Contribution (+/-): 0.0470 % / 97.6569 % ||T1||/||T2|| : 0.1533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | -0.148523 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.651678 | | 3 2 1 1 | 3 1 2 2 | 8 6 | (-) 128 | 0.226547 | | 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | 0.651667 | | 3 2 1 1 | 1 3 2 2 | 6 8 | (-) 174 | -0.226580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.030305 Printed all double excitations greater than 0.197691 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 34 Number of t2 amplitudes : 1300 Total number of amplitudes in ccsd : 1334 Iter. 1: Coupled cluster RSTAR energy : -104.5155494158700265 Iter. 1: Coupled cluster CC3 energy : -104.5170354928090575 Iter. 2: Coupled cluster CC3 energy : -104.5171487725995121 Iter. 3: Coupled cluster CC3 energy : -104.5172398061493766 Iter. 4: Coupled cluster CC3 energy : -104.5172367965755313 Iter. 5: Coupled cluster CC3 energy : -104.5172332131140109 Iter. 6: Coupled cluster CC3 energy : -104.5172321959196466 Iter. 7: Coupled cluster CC3 energy : -104.5172322243646477 Iter. 8: Coupled cluster CC3 energy : -104.5172321568315965 Iter. 9: Coupled cluster CC3 energy : -104.5172321544206397 CC3 energy converged to within 0.10D-07 is -104.517232154421 Final 2-norm of the CC vector function: 6.57694230D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.3542370937 Total RSTAR energy: -104.5155494159 Total CC3 energy: -104.5172321544 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1334 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.224723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1306258234 3.5545094690 2 0.2153635664 5.8603407513 3 0.2238583210 6.0914947816 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.386606330994553 @@ 1 2 -104.301868587976486 @@ 1 3 -104.293373833410456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2276 % Double Excitation Contribution : 7.7724 % ||T1||/||T2|| : 3.4447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.945663 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.169140 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.138705 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.119307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.192070 Printed all double excitations greater than 0.055758 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5271 % Double Excitation Contribution : 4.4729 % ||T1||/||T2|| : 4.6213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.924889 | | 1 1 | 3 2 | 15 | | -0.263481 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.074707 | | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.124379 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | -0.055795 | | 2 2 1 1 | 1 1 2 2 | 6 6 | 616 | 0.051737 | | 2 2 1 1 | 2 1 2 2 | 7 6 | 622 | -0.047879 | | 3 3 1 1 | 1 1 2 2 | 6 6 | 916 | 0.051737 | | 3 3 1 1 | 2 1 2 2 | 7 6 | 922 | -0.047879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195476 Printed all double excitations greater than 0.042298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.0915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3377 % Double Excitation Contribution : 5.6623 % ||T1||/||T2|| : 4.0818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.313847 | | 1 1 | 3 2 | 15 | | 0.821917 | | 1 1 | 4 2 | 16 | | 0.339658 | | 1 1 | 7 2 | 19 | | 0.211128 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.061573 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.050637 | | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.065176 | | 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | -0.065251 | | 2 2 1 1 | 2 1 2 2 | 7 6 | 622 | 0.078163 | | 2 2 1 1 | 2 2 2 2 | 7 7 | 623 | -0.063386 | | 3 3 1 1 | 2 1 2 2 | 7 6 | 922 | 0.078163 | | 3 3 1 1 | 2 2 2 2 | 7 7 | 923 | -0.063386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.194255 Printed all double excitations greater than 0.047591 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= 0.223858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130626 3.554514 2 0.215364 5.860346 3 0.223859 6.091503 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -104.293373544516101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2276 % Double Excitation Contribution : 7.7724 % ||T1||/||T2|| : 3.4447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.945663 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.169140 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.138705 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.119307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.192070 Printed all double excitations greater than 0.055758 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5271 % Double Excitation Contribution : 4.4729 % ||T1||/||T2|| : 4.6213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.924889 | | 1 1 | 3 2 | 15 | | -0.263480 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.074707 | | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.124379 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | -0.055795 | | 2 2 1 1 | 1 1 2 2 | 6 6 | 616 | 0.051737 | | 2 2 1 1 | 2 1 2 2 | 7 6 | 622 | -0.047879 | | 3 3 1 1 | 1 1 2 2 | 6 6 | 916 | 0.051737 | | 3 3 1 1 | 2 1 2 2 | 7 6 | 922 | -0.047879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195476 Printed all double excitations greater than 0.042298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.0915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3377 % Double Excitation Contribution : 5.6623 % ||T1||/||T2|| : 4.0818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.313855 | | 1 1 | 3 2 | 15 | | 0.821915 | | 1 1 | 4 2 | 16 | | 0.339657 | | 1 1 | 7 2 | 19 | | 0.211127 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.061573 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.050637 | | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.065177 | | 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | -0.065251 | | 2 2 1 1 | 2 1 2 2 | 7 6 | 622 | 0.078162 | | 2 2 1 1 | 2 2 2 2 | 7 7 | 623 | -0.063386 | | 3 3 1 1 | 2 1 2 2 | 7 6 | 922 | 0.078162 | | 3 3 1 1 | 2 2 2 2 | 7 7 | 923 | -0.063386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.194255 Printed all double excitations greater than 0.047591 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= 0.215364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130628 3.554561 2 0.215366 5.860394 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -104.301866635660687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2277 % Double Excitation Contribution : 7.7723 % ||T1||/||T2|| : 3.4447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.945663 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.169140 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.138705 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.119307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.192070 Printed all double excitations greater than 0.055758 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5271 % Double Excitation Contribution : 4.4729 % ||T1||/||T2|| : 4.6213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.924890 | | 1 1 | 3 2 | 15 | | -0.263481 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.074709 | | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.124379 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | -0.055795 | | 2 2 1 1 | 1 1 2 2 | 6 6 | 616 | 0.051737 | | 2 2 1 1 | 2 1 2 2 | 7 6 | 622 | -0.047879 | | 3 3 1 1 | 1 1 2 2 | 6 6 | 916 | 0.051737 | | 3 3 1 1 | 2 1 2 2 | 7 6 | 922 | -0.047879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195476 Printed all double excitations greater than 0.042299 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.130628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130659 3.555399 Converged root to diff. -0.000031 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -104.386573623114302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2451 % Double Excitation Contribution : 7.7549 % ||T1||/||T2|| : 3.4489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.945750 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.168910 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.138585 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.119105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.192089 Printed all double excitations greater than 0.055695 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2634 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.198482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1067643055 2.9052045362 2 0.1856860361 5.0527740695 3 0.1986049204 5.4043147963 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.410467848944762 @@ 1 2 -104.331546118367825 @@ 1 3 -104.318627233974254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3868 % Double Excitation Contribution (+/-): 0.0262 % / 0.5870 % ||T1||/||T2|| : 12.7312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.911059 | | 1 1 | 2 2 | 14 | | 0.218665 | | 1 1 | 3 2 | 15 | | -0.335311 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.040749 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.029761 | | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.029572 | | 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | -0.024014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.015661 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6768 % Double Excitation Contribution (+/-): 0.0932 % / 1.2300 % ||T1||/||T2|| : 8.6356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.357804 | | 1 1 | 2 2 | 14 | | -0.541285 | | 1 1 | 3 2 | 15 | | 0.621385 | | 1 1 | 4 2 | 16 | | 0.383712 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.063241 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.058198 | | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.029437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198672 Printed all double excitations greater than 0.023006 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9987 % Double Excitation Contribution (+/-): 0.0374 % / 0.9639 % ||T1||/||T2|| : 9.9432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.797870 | | 1 1 | 3 2 | 15 | | 0.517927 | | 1 1 | 4 2 | 16 | | 0.261164 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.049130 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.040417 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.035164 | | 1 1 1 1 | 6 2 2 2 | 18 14 | (-) 167 | -0.032134 | | 2 2 1 1 | 2 1 2 2 | 7 6 | (-) 622 | -0.025877 | | 3 3 1 1 | 2 1 2 2 | 7 6 | (-) 922 | -0.025877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198996 Printed all double excitations greater than 0.020013 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= 0.198605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106764 2.905205 2 0.185686 5.052774 3 0.198605 5.404315 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -104.318627235211650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3868 % Double Excitation Contribution (+/-): 0.0262 % / 0.5870 % ||T1||/||T2|| : 12.7312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.911059 | | 1 1 | 2 2 | 14 | | 0.218665 | | 1 1 | 3 2 | 15 | | -0.335311 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.040749 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.029761 | | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.029572 | | 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | -0.024014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.015661 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6768 % Double Excitation Contribution (+/-): 0.0932 % / 1.2300 % ||T1||/||T2|| : 8.6356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.357804 | | 1 1 | 2 2 | 14 | | -0.541286 | | 1 1 | 3 2 | 15 | | 0.621384 | | 1 1 | 4 2 | 16 | | 0.383712 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.063241 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.058198 | | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.029437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198672 Printed all double excitations greater than 0.023006 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9987 % Double Excitation Contribution (+/-): 0.0374 % / 0.9639 % ||T1||/||T2|| : 9.9432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.797870 | | 1 1 | 3 2 | 15 | | 0.517927 | | 1 1 | 4 2 | 16 | | 0.261164 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | -0.049130 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.040417 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.035164 | | 1 1 1 1 | 6 2 2 2 | 18 14 | (-) 167 | -0.032134 | | 2 2 1 1 | 2 1 2 2 | 7 6 | (-) 622 | -0.025877 | | 3 3 1 1 | 2 1 2 2 | 7 6 | (-) 922 | -0.025877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198996 Printed all double excitations greater than 0.020013 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= 0.185686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106764 2.905208 2 0.185686 5.052780 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -104.331545883857828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3868 % Double Excitation Contribution (+/-): 0.0262 % / 0.5870 % ||T1||/||T2|| : 12.7312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.911058 | | 1 1 | 2 2 | 14 | | 0.218666 | | 1 1 | 3 2 | 15 | | -0.335312 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.040749 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.029761 | | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.029572 | | 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | -0.024014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.015661 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6768 % Double Excitation Contribution (+/-): 0.0932 % / 1.2300 % ||T1||/||T2|| : 8.6355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.357830 | | 1 1 | 2 2 | 14 | | -0.541280 | | 1 1 | 3 2 | 15 | | 0.621375 | | 1 1 | 4 2 | 16 | | 0.383711 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.063242 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.058198 | | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.029437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198672 Printed all double excitations greater than 0.023006 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.106764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106765 2.905229 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -104.410466967714555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3868 % Double Excitation Contribution (+/-): 0.0262 % / 0.5870 % ||T1||/||T2|| : 12.7312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.911058 | | 1 1 | 2 2 | 14 | | 0.218666 | | 1 1 | 3 2 | 15 | | -0.335312 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.040749 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | -0.029761 | | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.029572 | | 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | -0.024014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.015661 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.325567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1486357208 4.0445837057 2 0.2668362650 7.2609841283 3 0.3169235757 8.6239291848 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.368596433631794 @@ 2 2 -104.250395889411408 @@ 2 3 -104.200308578676768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1040 % Double Excitation Contribution : 9.8960 % ||T1||/||T2|| : 3.0175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.932807 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.173272 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.159002 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.117680 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.067498 | | 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | -0.070971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.189846 Printed all double excitations greater than 0.062916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3227 % Double Excitation Contribution : 9.6773 % ||T1||/||T2|| : 3.0551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 7 | | 0.931355 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.077930 | | 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.148970 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.080836 | | 2 1 1 1 | 5 10 1 1 | 5 10 | 221 | -0.084259 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.078160 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.124269 | | 2 3 3 1 | 4 4 1 1 | 13 4 | 871 | -0.084259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.190076 Printed all double excitations greater than 0.062217 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.4222 % Double Excitation Contribution : 71.5778 % ||T1||/||T2|| : 0.6301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.187246 | | 2 1 | 3 2 | 8 | | 0.491260 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.500447 | | 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.206185 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.520512 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.295483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.106625 Printed all double excitations greater than 0.169207 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= 0.316924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148640 4.044692 2 0.266840 7.261089 3 0.316948 8.624594 Converged root to diff. -0.000024 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -104.200284158611808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1051 % Double Excitation Contribution : 9.8949 % ||T1||/||T2|| : 3.0177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.932816 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.173255 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.159001 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.117669 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.067496 | | 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | -0.070972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.189847 Printed all double excitations greater than 0.062912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3227 % Double Excitation Contribution : 9.6773 % ||T1||/||T2|| : 3.0551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 7 | | 0.931359 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.077920 | | 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.148967 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.080836 | | 2 1 1 1 | 5 10 1 1 | 5 10 | 221 | -0.084260 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.078168 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.124268 | | 2 3 3 1 | 4 4 1 1 | 13 4 | 871 | -0.084260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.190077 Printed all double excitations greater than 0.062217 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.4212 % Double Excitation Contribution : 71.5788 % ||T1||/||T2|| : 0.6301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.187220 | | 2 1 | 3 2 | 8 | | 0.491263 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.500449 | | 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.206189 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.520516 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.295488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.106623 Printed all double excitations greater than 0.169208 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= 0.266840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148665 4.045372 2 0.266864 7.261737 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -104.250368234310059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1188 % Double Excitation Contribution : 9.8812 % ||T1||/||T2|| : 3.0200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.932893 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.173126 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.158919 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.117529 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.067444 | | 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | -0.071007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.189862 Printed all double excitations greater than 0.062869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3351 % Double Excitation Contribution : 9.6649 % ||T1||/||T2|| : 3.0572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 7 | | 0.931436 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.077848 | | 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.148836 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.080769 | | 2 1 1 1 | 5 10 1 1 | 5 10 | 221 | -0.084241 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.078092 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.124193 | | 2 3 3 1 | 4 4 1 1 | 13 4 | 871 | -0.084241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.190090 Printed all double excitations greater than 0.062177 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148720 4.046879 Converged root to diff. -0.000055 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -104.368512089794635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1532 % Double Excitation Contribution : 9.8468 % ||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 2 | 6 | | 0.933089 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | 0.172844 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.158738 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | -0.116989 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.067209 | | 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | -0.071137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.189898 Printed all double excitations greater than 0.062759 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.326178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1097818434 2.9873159208 2 0.2275624628 6.1922896080 3 0.3131471172 8.5211665209 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.407450310991635 @@ 2 2 -104.289669691583242 @@ 2 3 -104.204085037200869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2258 % Double Excitation Contribution (+/-): 0.0158 % / 0.7584 % ||T1||/||T2|| : 11.3209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.862478 | | 2 1 | 2 2 | 7 | | -0.489801 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.050782 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.041759 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.026974 | | 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.020051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199224 Printed all double excitations greater than 0.017598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4107 % Double Excitation Contribution (+/-): 0.0108 % / 1.5784 % ||T1||/||T2|| : 7.8691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.480056 | | 2 1 | 2 2 | 7 | | 0.846883 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.059208 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.058416 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.044903 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.039441 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.046117 | | 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.026112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198404 Printed all double excitations greater than 0.025213 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6563 % Double Excitation Contribution (+/-): 0.0593 % / 90.2845 % ||T1||/||T2|| : 0.3269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.246797 | | 2 1 | 2 2 | 7 | | -0.086870 | | 2 1 | 3 2 | 8 | | -0.166006 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.473270 | | 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.204602 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.604984 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.406765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.062149 Printed all double excitations greater than 0.190099 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= 0.313147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109782 2.987333 2 0.227564 6.192324 3 0.313202 8.522649 Converged root to diff. -0.000054 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -104.204030574853405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2260 % Double Excitation Contribution (+/-): 0.0158 % / 0.7582 % ||T1||/||T2|| : 11.3224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.862479 | | 2 1 | 2 2 | 7 | | -0.489804 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.050772 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.041756 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.026967 | | 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.020050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199224 Printed all double excitations greater than 0.017596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4109 % Double Excitation Contribution (+/-): 0.0108 % / 1.5783 % ||T1||/||T2|| : 7.8694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.480072 | | 2 1 | 2 2 | 7 | | 0.846874 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.059223 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.058420 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.044884 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.039436 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.046104 | | 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.026112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198404 Printed all double excitations greater than 0.025212 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6511 % Double Excitation Contribution (+/-): 0.0593 % / 90.2897 % ||T1||/||T2|| : 0.3268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.246685 | | 2 1 | 2 2 | 7 | | -0.086899 | | 2 1 | 3 2 | 8 | | -0.166002 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.473276 | | 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.204606 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.605005 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.406780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.062132 Printed all double excitations greater than 0.190104 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= 0.227564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109784 2.987374 2 0.227583 6.192845 Converged root to diff. -0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -104.289649287547519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2263 % Double Excitation Contribution (+/-): 0.0158 % / 0.7579 % ||T1||/||T2|| : 11.3247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.862467 | | 2 1 | 2 2 | 7 | | -0.489826 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.050757 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.041747 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.026941 | | 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.020057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199225 Printed all double excitations greater than 0.017592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4141 % Double Excitation Contribution (+/-): 0.0108 % / 1.5751 % ||T1||/||T2|| : 7.8776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.480166 | | 2 1 | 2 2 | 7 | | 0.846844 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.059174 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.058388 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.044832 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.039409 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.045998 | | 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.026147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198408 Printed all double excitations greater than 0.025186 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.109784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109798 2.987764 Converged root to diff. -0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -104.407433841965101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2288 % Double Excitation Contribution (+/-): 0.0157 % / 0.7555 % ||T1||/||T2|| : 11.3434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.862484 | | 2 1 | 2 2 | 7 | | -0.489821 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | -0.050650 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.041686 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | 0.026875 | | 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | 0.020067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199227 Printed all double excitations greater than 0.017563 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.325567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1486357208 4.0445837057 2 0.2668362650 7.2609841283 3 0.3169235757 8.6239291848 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.368596433631794 @@ 3 2 -104.250395889411408 @@ 3 3 -104.200308578676768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1040 % Double Excitation Contribution : 9.8960 % ||T1||/||T2|| : 3.0175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.932807 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.173272 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.159002 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.117680 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.067498 | | 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | -0.070971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.189846 Printed all double excitations greater than 0.062916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3227 % Double Excitation Contribution : 9.6773 % ||T1||/||T2|| : 3.0551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 7 | | 0.931355 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.077930 | | 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.148970 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.080836 | | 3 1 1 1 | 5 10 1 1 | 5 10 | 221 | 0.084259 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.078160 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.124269 | | 2 2 3 1 | 4 4 1 1 | 13 4 | 871 | -0.084259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.190076 Printed all double excitations greater than 0.062217 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.4222 % Double Excitation Contribution : 71.5778 % ||T1||/||T2|| : 0.6301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.187246 | | 3 1 | 3 2 | 8 | | 0.491260 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.500447 | | 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.206185 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.520512 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.295483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.106625 Printed all double excitations greater than 0.169207 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= 0.316924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148640 4.044692 2 0.266840 7.261089 3 0.316948 8.624594 Converged root to diff. -0.000024 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -104.200284158611808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1051 % Double Excitation Contribution : 9.8949 % ||T1||/||T2|| : 3.0177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.932816 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.173255 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.159001 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.117669 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.067496 | | 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | -0.070972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.189847 Printed all double excitations greater than 0.062912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3227 % Double Excitation Contribution : 9.6773 % ||T1||/||T2|| : 3.0551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 7 | | 0.931359 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.077920 | | 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.148967 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.080836 | | 3 1 1 1 | 5 10 1 1 | 5 10 | 221 | 0.084260 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.078168 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.124268 | | 2 2 3 1 | 4 4 1 1 | 13 4 | 871 | -0.084260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.190077 Printed all double excitations greater than 0.062217 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.4212 % Double Excitation Contribution : 71.5788 % ||T1||/||T2|| : 0.6301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.187220 | | 3 1 | 3 2 | 8 | | 0.491263 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.500449 | | 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.206189 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.520516 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.295488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.106623 Printed all double excitations greater than 0.169208 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= 0.266840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148665 4.045372 2 0.266864 7.261737 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -104.250368234310059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1188 % Double Excitation Contribution : 9.8812 % ||T1||/||T2|| : 3.0200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.932893 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.173126 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.158919 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.117529 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.067444 | | 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | -0.071007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.189862 Printed all double excitations greater than 0.062869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3351 % Double Excitation Contribution : 9.6649 % ||T1||/||T2|| : 3.0572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 7 | | 0.931436 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.077848 | | 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | -0.148836 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.080769 | | 3 1 1 1 | 5 10 1 1 | 5 10 | 221 | 0.084241 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.078092 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.124193 | | 2 2 3 1 | 4 4 1 1 | 13 4 | 871 | -0.084241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.190090 Printed all double excitations greater than 0.062177 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148720 4.046879 Converged root to diff. -0.000055 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -104.368512089794635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1532 % Double Excitation Contribution : 9.8468 % ||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 2 | 6 | | 0.933089 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | 0.172844 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.158738 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | -0.116989 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.067209 | | 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | -0.071137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.189898 Printed all double excitations greater than 0.062759 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.326178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1097818434 2.9873159208 2 0.2275624628 6.1922896080 3 0.3131471172 8.5211665209 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.407450310991635 @@ 3 2 -104.289669691583242 @@ 3 3 -104.204085037200869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2258 % Double Excitation Contribution (+/-): 0.0158 % / 0.7584 % ||T1||/||T2|| : 11.3209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.862478 | | 3 1 | 2 2 | 7 | | -0.489801 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.050782 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.041759 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.026974 | | 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.020051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199224 Printed all double excitations greater than 0.017598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4107 % Double Excitation Contribution (+/-): 0.0108 % / 1.5784 % ||T1||/||T2|| : 7.8691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.480056 | | 3 1 | 2 2 | 7 | | 0.846883 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.059208 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.058416 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.044903 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.039441 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.046117 | | 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.026112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198404 Printed all double excitations greater than 0.025213 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6563 % Double Excitation Contribution (+/-): 0.0593 % / 90.2845 % ||T1||/||T2|| : 0.3269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.246797 | | 3 1 | 2 2 | 7 | | -0.086870 | | 3 1 | 3 2 | 8 | | -0.166006 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.473270 | | 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.204602 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.604984 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.406765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.062149 Printed all double excitations greater than 0.190099 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= 0.313147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109782 2.987333 2 0.227564 6.192324 3 0.313202 8.522649 Converged root to diff. -0.000054 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -104.204030574853405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2260 % Double Excitation Contribution (+/-): 0.0158 % / 0.7582 % ||T1||/||T2|| : 11.3224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.862479 | | 3 1 | 2 2 | 7 | | -0.489804 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.050772 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.041756 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.026967 | | 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.020050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199224 Printed all double excitations greater than 0.017596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4109 % Double Excitation Contribution (+/-): 0.0108 % / 1.5783 % ||T1||/||T2|| : 7.8694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.480072 | | 3 1 | 2 2 | 7 | | 0.846874 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.059223 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.058420 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.044884 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.039436 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.046104 | | 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.026112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198404 Printed all double excitations greater than 0.025212 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6511 % Double Excitation Contribution (+/-): 0.0593 % / 90.2897 % ||T1||/||T2|| : 0.3268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.246685 | | 3 1 | 2 2 | 7 | | -0.086899 | | 3 1 | 3 2 | 8 | | -0.166002 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.473276 | | 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | 0.204606 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.605005 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.406780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.062132 Printed all double excitations greater than 0.190104 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= 0.227564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109784 2.987374 2 0.227583 6.192845 Converged root to diff. -0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -104.289649287547519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2263 % Double Excitation Contribution (+/-): 0.0158 % / 0.7579 % ||T1||/||T2|| : 11.3247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.862467 | | 3 1 | 2 2 | 7 | | -0.489826 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.050757 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.041747 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.026941 | | 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.020057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199225 Printed all double excitations greater than 0.017592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4141 % Double Excitation Contribution (+/-): 0.0108 % / 1.5751 % ||T1||/||T2|| : 7.8776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.480166 | | 3 1 | 2 2 | 7 | | 0.846844 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.059174 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.058388 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.044832 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.039409 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.045998 | | 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.026147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198408 Printed all double excitations greater than 0.025186 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.109784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109798 2.987764 Converged root to diff. -0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -104.407433841965101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2288 % Double Excitation Contribution (+/-): 0.0157 % / 0.7555 % ||T1||/||T2|| : 11.3434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.862484 | | 3 1 | 2 2 | 7 | | -0.489821 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | -0.050650 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.041686 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | 0.026875 | | 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | 0.020067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199227 Printed all double excitations greater than 0.017563 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1066 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.424064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2908629470 7.9147834042 2 0.3849814040 10.4758768985 3 0.4161376043 11.3236802351 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.226369207385986 @@ 4 2 -104.132250750399763 @@ 4 3 -104.101094550111554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.7225 % Double Excitation Contribution : 63.2775 % ||T1||/||T2|| : 0.7618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.605873 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | -0.467574 | | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.387207 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.387207 | | 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.283888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.121198 Printed all double excitations greater than 0.159094 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.5486 % Double Excitation Contribution : 61.4514 % ||T1||/||T2|| : 0.7920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.620748 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.595283 | | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.220115 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | -0.220115 | | 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.184877 | | 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | 0.190191 | | 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | -0.179388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.124175 Printed all double excitations greater than 0.156782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0200 % Double Excitation Contribution : 99.9800 % ||T1||/||T2|| : 0.0141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | -0.009372 | | 2 3 | 2 1 | 11 | | -0.003086 | | 3 2 | 1 1 | 5 | | 0.009372 | | 3 2 | 2 1 | 6 | | 0.003086 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.669579 | | 3 2 1 1 | 3 1 2 2 | 8 6 | 128 | 0.221849 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.669579 | | 3 2 1 1 | 1 3 2 2 | 6 8 | 174 | -0.221849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.002827 Printed all double excitations greater than 0.199980 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= 0.416138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290876 7.915152 2 0.384998 10.476329 3 0.416158 11.324225 Converged root to diff. -0.000020 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -104.101074529128624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.7312 % Double Excitation Contribution : 63.2688 % ||T1||/||T2|| : 0.7619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.605946 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | -0.467505 | | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.387181 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.387181 | | 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.283910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.121213 Printed all double excitations greater than 0.159083 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.5418 % Double Excitation Contribution : 61.4582 % ||T1||/||T2|| : 0.7919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.620693 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.595325 | | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.220150 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | -0.220150 | | 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.184852 | | 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | 0.190187 | | 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | -0.179386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.124164 Printed all double excitations greater than 0.156791 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0200 % Double Excitation Contribution : 99.9800 % ||T1||/||T2|| : 0.0141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | -0.009372 | | 2 3 | 2 1 | 11 | | -0.003086 | | 3 2 | 1 1 | 5 | | 0.009372 | | 3 2 | 2 1 | 6 | | 0.003086 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.669579 | | 3 2 1 1 | 3 1 2 2 | 8 6 | 128 | 0.221849 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.669579 | | 3 2 1 1 | 1 3 2 2 | 6 8 | 174 | -0.221849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.002827 Printed all double excitations greater than 0.199980 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= 0.384998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290929 7.916585 2 0.385064 10.478125 Converged root to diff. -0.000066 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -104.132168133561620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.7663 % Double Excitation Contribution : 63.2337 % ||T1||/||T2|| : 0.7625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.606235 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | -0.467245 | | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.387075 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.387075 | | 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.283986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.121270 Printed all double excitations greater than 0.159039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.5287 % Double Excitation Contribution : 61.4713 % ||T1||/||T2|| : 0.7917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.620587 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.595390 | | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | -0.220362 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | -0.220362 | | 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.184687 | | 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | 0.190197 | | 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | -0.179265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.124143 Printed all double excitations greater than 0.156807 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.290929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291082 7.920744 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291082 7.920738 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -104.226150396872612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.8824 % Double Excitation Contribution : 63.1176 % ||T1||/||T2|| : 0.7644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.607191 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | -0.466570 | | 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.386726 | | 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.386726 | | 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.283846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.121462 Printed all double excitations greater than 0.158893 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2118 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.428170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3123642508 8.4998636414 2 0.3354377362 9.1277251192 3 0.4204115574 11.4399804142 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.204867903640348 @@ 4 2 -104.181794418184467 @@ 4 3 -104.096820597041415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1038 % Double Excitation Contribution (+/-): 0.0698 % / 99.8264 % ||T1||/||T2|| : 0.0322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.019321 | | 2 3 | 2 1 | 11 | | -0.011923 | | 3 2 | 1 1 | 5 | | -0.019321 | | 3 2 | 2 1 | 6 | | 0.011922 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | 0.664756 | | 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.473452 | | 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | -0.473452 | | 3 2 1 1 | 2 2 2 2 | 7 7 | (-) 151 | 0.254103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.006442 Printed all double excitations greater than 0.199896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9251 % Double Excitation Contribution (+/-): 0.0122 % / 1.0627 % ||T1||/||T2|| : 9.5935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.994506 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.062711 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.045105 | | 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | 0.044462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9985 Printed all single excitations greater than 0.198922 Printed all double excitations greater than 0.020735 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5192 % Double Excitation Contribution (+/-): 0.0520 % / 97.4288 % ||T1||/||T2|| : 0.1608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | -0.156190 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.655073 | | 3 2 1 1 | 3 1 2 2 | 8 6 | (-) 128 | 0.214888 | | 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | 0.655072 | | 3 2 1 1 | 1 3 2 2 | 6 8 | (-) 174 | -0.214887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.031744 Printed all double excitations greater than 0.197465 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= 0.420412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312387 8.500478 2 0.335438 9.127744 3 0.420432 11.440531 Converged root to diff. -0.000020 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -104.096800369229896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1038 % Double Excitation Contribution (+/-): 0.0698 % / 99.8264 % ||T1||/||T2|| : 0.0322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.019321 | | 2 3 | 2 1 | 11 | | -0.011923 | | 3 2 | 1 1 | 5 | | -0.019321 | | 3 2 | 2 1 | 6 | | 0.011922 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | 0.664756 | | 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.473452 | | 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | -0.473452 | | 3 2 1 1 | 2 2 2 2 | 7 7 | (-) 151 | 0.254103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.006442 Printed all double excitations greater than 0.199896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9252 % Double Excitation Contribution (+/-): 0.0122 % / 1.0626 % ||T1||/||T2|| : 9.5938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.994507 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.062712 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.045100 | | 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | 0.044461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9985 Printed all single excitations greater than 0.198922 Printed all double excitations greater than 0.020734 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5188 % Double Excitation Contribution (+/-): 0.0521 % / 97.4292 % ||T1||/||T2|| : 0.1607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | -0.156170 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.655071 | | 3 2 1 1 | 3 1 2 2 | 8 6 | (-) 128 | 0.214892 | | 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | 0.655070 | | 3 2 1 1 | 1 3 2 2 | 6 8 | (-) 174 | -0.214892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.031741 Printed all double excitations greater than 0.197465 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= 0.335438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312628 8.507051 2 0.335445 9.127911 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -104.181787582536984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1043 % Double Excitation Contribution (+/-): 0.0697 % / 99.8259 % ||T1||/||T2|| : 0.0323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.019378 | | 2 3 | 2 1 | 11 | | -0.011944 | | 3 2 | 1 1 | 5 | | -0.019378 | | 3 2 | 2 1 | 6 | | 0.011944 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | 0.664646 | | 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.473476 | | 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | -0.473476 | | 3 2 1 1 | 2 2 2 2 | 7 7 | (-) 151 | 0.254053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.006460 Printed all double excitations greater than 0.199896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9252 % Double Excitation Contribution (+/-): 0.0122 % / 1.0626 % ||T1||/||T2|| : 9.5938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.994507 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | -0.062712 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.045100 | | 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | 0.044461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9985 Printed all single excitations greater than 0.198922 Printed all double excitations greater than 0.020734 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.312628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312691 8.508743 Converged root to diff. -0.000062 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -104.204541607857934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1043 % Double Excitation Contribution (+/-): 0.0697 % / 99.8259 % ||T1||/||T2|| : 0.0323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 10 | | 0.019378 | | 2 3 | 2 1 | 11 | | -0.011944 | | 3 2 | 1 1 | 5 | | -0.019378 | | 3 2 | 2 1 | 6 | | 0.011944 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | 0.664646 | | 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.473476 | | 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | -0.473476 | | 3 2 1 1 | 2 2 2 2 | 7 7 | (-) 151 | 0.254053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.006460 Printed all double excitations greater than 0.199896 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -104.3542370937 Total MP2 energy: -104.4954210364 Total CC2 energy: -104.4968459553 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1342149 | 3.65217 | 29456.769 | 97.20 | | ^1A1 | 2 | 0.2154600 | 5.86297 | 47288.014 | 98.56 | | ^1A1 | 3 | 0.2252023 | 6.12807 | 49426.187 | 98.02 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1021419 | 2.77942 | 22417.560 | 99.79 | | ^3A1 | 2 | 0.1843195 | 5.01559 | 40453.449 | 99.58 | | ^3A1 | 3 | 0.1955508 | 5.32121 | 42918.429 | 99.72 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1534686 | 4.17609 | 33682.455 | 96.62 | | ^1B1 | 2 | 0.2721045 | 7.40434 | 59720.044 | 97.10 | | ^1B1 | 3 | 0.3770206 | 10.25925 | 82746.463 | 95.69 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1056805 | 2.87571 | 23194.181 | 99.78 | | ^3B1 | 2 | 0.2269476 | 6.17556 | 49809.231 | 99.60 | | ^3B1 | 3 | 0.3463346 | 9.42424 | 76011.655 | 99.79 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1534686 | 4.17609 | 33682.455 | 96.62 | | ^1B2 | 2 | 0.2721045 | 7.40434 | 59720.044 | 97.10 | | ^1B2 | 3 | 0.3770206 | 10.25925 | 82746.463 | 95.69 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1056805 | 2.87571 | 23194.181 | 99.78 | | ^3B2 | 2 | 0.2269476 | 6.17556 | 49809.231 | 99.60 | | ^3B2 | 3 | 0.3463346 | 9.42424 | 76011.655 | 99.79 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3568793 | 9.71118 | 78325.953 | 94.18 | | ^1A2 | 2 | 0.5750003 | 15.64655 | 126197.974 | 1.26 | | ^1A2 | 3 | 0.7139200 | 19.42675 | 156687.338 | 0.04 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3325153 | 9.04820 | 72978.670 | 99.87 | | ^3A2 | 2 | 0.5720526 | 15.56634 | 125551.043 | 0.05 | | ^3A2 | 3 | 0.7138974 | 19.42614 | 156682.364 | 0.21 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -104.3626310376 2 ^1A1 -104.2813859065 3 ^1A1 -104.2716436761 1 ^3A1 -104.3947040361 2 ^3A1 -104.3125264800 3 ^3A1 -104.3012952006 1 ^1B1 -104.3433773953 2 ^1B1 -104.2247414109 3 ^1B1 -104.1198253276 1 ^3B1 -104.3911654897 2 ^3B1 -104.2698983980 3 ^3B1 -104.1505113701 1 ^1B2 -104.3433773953 2 ^1B2 -104.2247414109 3 ^1B2 -104.1198253276 1 ^3B2 -104.3911654897 2 ^3B2 -104.2698983980 3 ^3B2 -104.1505113701 1 ^1A2 -104.1399666526 2 ^1A2 -103.9218456705 3 ^1A2 -103.7829259056 1 ^3A2 -104.1643306670 2 ^3A2 -103.9247933061 3 ^3A2 -103.7829485699 Total SCF energy: -104.3542370937 Total RSTAR energy: -104.4968459553 Total CCSD energy: -104.5155494159 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1311334 | 3.56832 | 28780.452 | 92.97 | | ^1A1 | 2 | 0.2158562 | 5.87375 | 47374.963 | 95.83 | | ^1A1 | 3 | 0.2247233 | 6.11503 | 49321.073 | 95.07 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1063928 | 2.89509 | 23350.516 | 99.43 | | ^3A1 | 2 | 0.1856673 | 5.05226 | 40749.261 | 98.87 | | ^3A1 | 3 | 0.1984818 | 5.40096 | 43561.709 | 99.10 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1496886 | 4.07324 | 32852.860 | 90.99 | | ^1B1 | 2 | 0.2677613 | 7.28616 | 58766.811 | 91.17 | | ^1B1 | 3 | 0.3255669 | 8.85913 | 71453.669 | 33.15 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1095022 | 2.97971 | 24032.944 | 99.29 | | ^3B1 | 2 | 0.2279198 | 6.20201 | 50022.619 | 98.59 | | ^3B1 | 3 | 0.3261777 | 8.87575 | 71587.736 | 15.04 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1496886 | 4.07324 | 32852.860 | 90.99 | | ^1B2 | 2 | 0.2677613 | 7.28616 | 58766.811 | 91.17 | | ^1B2 | 3 | 0.3255669 | 8.85913 | 71453.669 | 33.15 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1095022 | 2.97971 | 24032.944 | 99.29 | | ^3B2 | 2 | 0.2279198 | 6.20201 | 50022.619 | 98.59 | | ^3B2 | 3 | 0.3261777 | 8.87575 | 71587.736 | 15.04 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2960235 | 8.05521 | 64969.649 | 41.07 | | ^1A2 | 2 | 0.3913505 | 10.64919 | 85891.507 | 36.97 | | ^1A2 | 3 | 0.4240642 | 11.53937 | 93071.334 | 0.02 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3216395 | 8.75226 | 70591.720 | 0.12 | | ^3A2 | 2 | 0.3355173 | 9.12989 | 73637.542 | 99.04 | | ^3A2 | 3 | 0.4281704 | 11.65111 | 93972.549 | 2.30 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -104.3844160255 2 ^1A1 -104.2996932006 3 ^1A1 -104.2908260695 1 ^3A1 -104.4091566372 2 ^3A1 -104.3298821198 3 ^3A1 -104.3170676632 1 ^1B1 -104.3658607700 2 ^1B1 -104.2477881186 3 ^1B1 -104.1899825407 1 ^3B1 -104.4060472627 2 ^3B1 -104.2876295924 3 ^3B1 -104.1893716854 1 ^1B2 -104.3658607700 2 ^1B2 -104.2477881186 3 ^1B2 -104.1899825407 1 ^3B2 -104.4060472627 2 ^3B2 -104.2876295924 3 ^3B2 -104.1893716854 1 ^1A2 -104.2195259131 2 ^1A2 -104.1241989100 3 ^1A2 -104.0914852140 1 ^3A2 -104.1939098684 2 ^3A2 -104.1800320846 3 ^3A2 -104.0873789723 Total SCF energy: -104.3542370937 Total RSTAR energy: -104.5155494159 Total CC3 energy: -104.5172321544 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1306585 | 3.55540 | 28676.233 | 92.25 | | ^1A1 | 2 | 0.2153655 | 5.86039 | 47267.267 | 95.53 | | ^1A1 | 3 | 0.2238586 | 6.09150 | 49131.285 | 94.34 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1067652 | 2.90523 | 23432.250 | 99.39 | | ^3A1 | 2 | 0.1856863 | 5.05278 | 40753.425 | 98.68 | | ^3A1 | 3 | 0.1986049 | 5.40431 | 43588.741 | 99.00 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1487201 | 4.04688 | 32640.281 | 90.15 | | ^1B1 | 2 | 0.2668639 | 7.26174 | 58569.860 | 90.34 | | ^1B1 | 3 | 0.3169480 | 8.62459 | 69562.044 | 28.42 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1097983 | 2.98776 | 24097.944 | 99.23 | | ^3B1 | 2 | 0.2275829 | 6.19284 | 49948.665 | 98.41 | | ^3B1 | 3 | 0.3132016 | 8.52265 | 68739.801 | 9.65 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1487201 | 4.04688 | 32640.281 | 90.15 | | ^1B2 | 2 | 0.2668639 | 7.26174 | 58569.860 | 90.34 | | ^1B2 | 3 | 0.3169480 | 8.62459 | 69562.044 | 28.42 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1097983 | 2.98776 | 24097.944 | 99.23 | | ^3B2 | 2 | 0.2275829 | 6.19284 | 49948.665 | 98.41 | | ^3B2 | 3 | 0.3132016 | 8.52265 | 68739.801 | 9.65 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2910818 | 7.92074 | 63885.061 | 36.88 | | ^1A2 | 2 | 0.3850640 | 10.47813 | 84511.783 | 38.53 | | ^1A2 | 3 | 0.4161576 | 11.32423 | 91336.041 | 0.02 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3126905 | 8.50874 | 68627.642 | 0.10 | | ^3A2 | 2 | 0.3354446 | 9.12791 | 73621.573 | 98.93 | | ^3A2 | 3 | 0.4204318 | 11.44053 | 92274.110 | 2.52 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -104.3865736231 2 ^1A1 -104.3018666357 3 ^1A1 -104.2933735445 1 ^3A1 -104.4104669677 2 ^3A1 -104.3315458839 3 ^3A1 -104.3186272352 1 ^1B1 -104.3685120898 2 ^1B1 -104.2503682343 3 ^1B1 -104.2002841586 1 ^3B1 -104.4074338420 2 ^3B1 -104.2896492875 3 ^3B1 -104.2040305749 1 ^1B2 -104.3685120898 2 ^1B2 -104.2503682343 3 ^1B2 -104.2002841586 1 ^3B2 -104.4074338420 2 ^3B2 -104.2896492875 3 ^3B2 -104.2040305749 1 ^1A2 -104.2261503969 2 ^1A2 -104.1321681336 3 ^1A2 -104.1010745291 1 ^3A2 -104.2045416079 2 ^3A2 -104.1817875825 3 ^3A2 -104.0968003692 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 433.056 69.663 Date and time (Linux) : Wed Oct 9 16:44:56 2019 Host name : nazare079.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 7 minutes 13 seconds Total wall time used in DALTON: 1 minute 10 seconds Date and time (Linux) : Wed Oct 9 16:44:56 2019 Host name : nazare079.cluster