************************************************************************ *************** 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 15:39:01 2019 Host name : nazare065.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/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=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 3.000 ******************************************************************* *********** 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: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/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 1.10064771 Isotope 1 5 : 0.00000000 0.00000000 -1.89935229 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 --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % 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 ---------------------------------------------------------------------- B 1 5.0000 27 15 [9s4p1d|3s2p1d] F 1 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 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 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.8993522931 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1006477069 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 1.587532 0.000000 Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.587532 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 17.566650 0.000000 1.000000 0.000000 IC 17.566650 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 28769.23 MHz ( 0.959638 cm-1) @ Nuclear repulsion energy : 15.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B pz 6 5 B pz 9 6 B dxx 10 7 B dyy 13 8 B 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 B px 4 18 B px 7 19 B dxz 12 20 F px 19 21 F px 22 22 F dxz 27 Symmetry B2 ( 3) 23 B py 5 24 B py 8 25 B dyz 14 26 F py 20 27 F py 23 28 F dyz 29 Symmetry A2 ( 4) 29 B 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 0.40906790 1.03974682 3.46822206 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 -26.383522 -7.697255 -1.662777 -0.796894 -0.423548 -0.221104 Huckel EWMO eigenvalues for symmetry : 2 -0.749109 -0.290791 Huckel EWMO eigenvalues for symmetry : 3 -0.749109 -0.290791 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:39:01 2019 Host name : nazare065.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ 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 7 | 5 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 14 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 -123.962882500 1.22D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.993036 @ MULPOP B 0.54; F -0.54; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.042432816 5.27D-01 -7.96D-02 5 1 1 0 Virial theorem: -V/T = 2.010318 @ MULPOP B 0.35; F -0.35; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -124.055654295 1.38D-01 -1.32D-02 5 1 1 0 Virial theorem: -V/T = 2.002426 @ MULPOP B 0.41; F -0.41; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -124.057761500 4.69D-02 -2.11D-03 5 1 1 0 Virial theorem: -V/T = 2.003742 @ MULPOP B 0.40; F -0.40; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -124.058226814 1.71D-02 -4.65D-04 5 1 1 0 Virial theorem: -V/T = 2.003614 @ MULPOP B 0.40; F -0.40; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -124.058301828 2.45D-03 -7.50D-05 5 1 1 0 Virial theorem: -V/T = 2.003607 @ MULPOP B 0.40; F -0.40; ----------------------------------------------------------------------------- @ 7 -124.058303022 2.79D-04 -1.19D-06 5 1 1 0 Virial theorem: -V/T = 2.003616 @ MULPOP B 0.40; F -0.40; ----------------------------------------------------------------------------- @ 8 -124.058303035 3.31D-05 -1.36D-08 5 1 1 0 Virial theorem: -V/T = 2.003614 @ MULPOP B 0.40; F -0.40; ----------------------------------------------------------------------------- @ 9 -124.058303036 6.35D-06 -1.17D-10 5 1 1 0 Virial theorem: -V/T = 2.003614 @ MULPOP B 0.40; F -0.40; ----------------------------------------------------------------------------- @ 10 -124.058303036 6.81D-07 -2.30D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -124.058303035600 6.81D-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 : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.29634115 -7.78396117 -1.55191726 -0.71584509 -0.44317582 0.20179990 0.41983682 0.51156028 0.86498490 1.07278654 1.60780723 1.66754505 2.28794326 4.00152145 4.24592316 8.10965847 2 B1 -0.62853093 0.05582291 0.45268815 0.92783601 1.58250300 4.07472391 3 B2 -0.62853093 0.05582291 0.45268815 0.92783601 1.58250300 4.07472391 4 A2 0.86498490 4.00152145 E(LUMO) : 0.05582291 au (symmetry 3) - E(HOMO) : -0.44317582 au (symmetry 1) ------------------------------------------ gap : 0.49899873 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.032 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.058303035600 @ Nuclear repulsion: 15.000000000000 @ Electronic energy: -139.058303035600 @ Final gradient norm: 0.000000681179 Date and time (Linux) : Wed Oct 9 15:39:01 2019 Host name : nazare065.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s 0.0000 0.9999 -0.0074 -0.0114 -0.0078 0.0295 -0.6083 2 B :s 0.0002 0.0011 0.1034 -0.5836 -0.8411 -0.1738 -2.6592 3 B :s 0.0004 0.0023 -0.0349 0.2124 -0.0609 -0.3540 3.5895 4 B :pz 0.0006 0.0047 0.0873 -0.2272 0.4566 -0.4446 0.4962 5 B :pz 0.0002 -0.0027 -0.0312 0.1266 -0.0888 -0.7861 -0.4730 6 B :dxx -0.0001 -0.0011 -0.0057 0.0039 -0.0057 -0.0104 -0.1754 7 B :dyy -0.0001 -0.0011 -0.0057 0.0039 -0.0057 -0.0104 -0.1754 8 B :dzz 0.0002 0.0000 0.0112 -0.0230 0.0259 0.0150 -0.1950 9 F :s 1.0005 0.0002 -0.0060 0.0040 -0.0012 -0.0272 -0.0011 10 F :s 0.0032 0.0011 0.9466 0.1970 0.0486 0.2001 -0.0596 11 F :s -0.0018 -0.0024 0.0078 0.0469 0.0247 0.5577 -0.1075 12 F :pz -0.0010 -0.0009 -0.0525 0.7741 -0.3673 -0.2971 -0.0573 13 F :pz 0.0011 0.0019 0.0020 0.0039 -0.0245 -0.1458 -0.0115 14 F :dxx -0.0005 0.0002 -0.0019 0.0023 -0.0014 -0.0127 0.0016 15 F :dyy -0.0005 0.0002 -0.0019 0.0023 -0.0014 -0.0127 0.0016 16 F :dzz -0.0006 0.0000 0.0025 -0.0105 0.0019 -0.0121 -0.0007 Orbital 8 9 10 11 12 13 14 1 B :s -0.2254 -0.0000 -0.0658 -0.0807 0.1945 -0.0239 0.0000 2 B :s -1.1433 -0.0000 -0.5733 0.9463 2.2316 -0.1395 0.0000 3 B :s 1.2591 0.0000 -0.1175 0.7679 -0.1529 -0.4793 -0.0000 4 B :pz -1.6127 -0.0000 -0.7521 -0.6352 -0.0350 -0.9053 0.0000 5 B :pz 1.7201 0.0000 0.1018 0.4604 -0.2022 -0.1627 0.0000 6 B :dxx -0.0766 -0.4998 0.3918 -0.5619 -0.4792 0.0912 -0.0212 7 B :dyy -0.0766 0.4998 0.3918 -0.5619 -0.4792 0.0912 0.0212 8 B :dzz 0.0784 -0.0000 -0.6748 -0.5129 -0.8566 -0.4293 -0.0000 9 F :s 0.0408 0.0000 0.0274 0.0949 -0.0818 -0.7100 0.0000 10 F :s 0.1576 0.0000 0.4035 0.4617 -0.2706 -2.8369 0.0000 11 F :s -0.4765 -0.0000 0.4270 -0.4807 0.7581 4.5446 -0.0000 12 F :pz -0.4472 -0.0000 0.0744 0.9785 -0.8669 0.3542 0.0000 13 F :pz 0.0651 0.0000 -0.8764 -1.5520 0.7133 -1.1394 -0.0000 14 F :dxx 0.0194 -0.0066 0.0114 0.0304 -0.0272 -0.1153 0.5002 15 F :dyy 0.0194 0.0066 0.0114 0.0304 -0.0272 -0.1153 -0.5002 16 F :dzz -0.0034 -0.0000 0.0011 0.0143 -0.0049 -0.2093 -0.0000 Orbital 15 1 B :s -0.0817 2 B :s -0.3233 3 B :s 0.2799 4 B :pz -0.6214 5 B :pz 0.2143 6 B :dxx 0.0133 7 B :dyy 0.0133 8 B :dzz -0.2864 9 F :s -0.1724 10 F :s -0.7026 11 F :s 1.1149 12 F :pz 0.1305 13 F :pz -0.5382 14 F :dxx -0.2942 15 F :dyy -0.2942 16 F :dzz 0.5929 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :px -0.1321 -0.7113 1.6646 -0.0668 -0.0640 0.0823 2 B :px -0.0005 -0.3460 -1.8009 0.1250 -0.2194 -0.0039 3 B :dxz -0.0386 0.0043 0.0304 1.0148 -0.3869 0.1929 4 F :px -0.9302 0.2433 -0.0141 -0.3629 -1.3230 0.0729 5 F :px -0.0359 0.0812 0.0666 0.0619 1.8165 -0.1555 6 F :dxz 0.0111 0.0051 -0.0088 -0.0286 0.0341 1.0092 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :py -0.1321 -0.7113 1.6646 -0.0668 -0.0640 0.0823 2 B :py -0.0005 -0.3460 -1.8009 0.1250 -0.2194 -0.0039 3 B :dyz -0.0386 0.0043 0.0304 1.0148 -0.3869 0.1929 4 F :py -0.9302 0.2433 -0.0141 -0.3629 -1.3230 0.0729 5 F :py -0.0359 0.0812 0.0666 0.0619 1.8165 -0.1555 6 F :dyz 0.0111 0.0051 -0.0088 -0.0286 0.0341 1.0092 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 B :dxy -0.9995 -0.0425 2 F :dxy -0.0132 1.0003 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 15:39:01 2019 Host name : nazare065.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.2963 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7840 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 : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster MP2 energy : -124.3187458949277584 Iter. 1: Coupled cluster CC2 energy : -124.3180930084814122 Iter. 2: Coupled cluster CC2 energy : -124.3243594272239818 Iter. 3: Coupled cluster CC2 energy : -124.3280919329276628 Iter. 4: Coupled cluster CC2 energy : -124.3286271408200747 Iter. 5: Coupled cluster CC2 energy : -124.3286402060788021 Iter. 6: Coupled cluster CC2 energy : -124.3286525490006653 Iter. 7: Coupled cluster CC2 energy : -124.3286679908179480 Iter. 8: Coupled cluster CC2 energy : -124.3286646729038409 Iter. 9: Coupled cluster CC2 energy : -124.3286641917668192 Iter. 10: Coupled cluster CC2 energy : -124.3286646567230065 Iter. 11: Coupled cluster CC2 energy : -124.3286646123815018 Iter. 12: Coupled cluster CC2 energy : -124.3286646911430608 Iter. 13: Coupled cluster CC2 energy : -124.3286646946472160 CC2 energy converged to within 0.10D-07 is -124.328664694647 Final 2-norm of the CC vector function: 2.68317343D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0583030356 Total MP2 energy: -124.3187458949 Total CC2 energy: -124.3286646946 +--------------------------------------------+ ! 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: 1937 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2782087867 7.5704461860 2 0.2871741037 7.8144048697 3 0.3932372251 10.7005292175 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.050455907929347 @@ 1 2 -124.041490590991089 @@ 1 3 -123.935427469560082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5695 % Double Excitation Contribution : 7.4305 % ||T1||/||T2|| : 3.5296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.670744 | | 3 3 | 1 1 | 39 | | -0.670744 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 2 | 34 14 | 575 | -0.055818 | | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.055847 | | 3 1 3 1 | 1 3 1 2 | 39 14 | 755 | 0.055818 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.055847 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.108326 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.108326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.192426 Printed all double excitations greater than 0.054518 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1778 % Double Excitation Contribution : 9.8222 % ||T1||/||T2|| : 3.0300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.245795 | | 2 2 | 1 1 | 34 | | 0.632188 | | 3 3 | 1 1 | 39 | | 0.632188 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.104272 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.174833 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.104272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.189924 Printed all double excitations greater than 0.062681 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7112 % Double Excitation Contribution : 4.2888 % ||T1||/||T2|| : 4.7241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.913163 | | 2 2 | 1 1 | 34 | | -0.219932 | | 3 3 | 1 1 | 39 | | -0.219932 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.053032 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.047373 | | 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.060093 | | 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.060093 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.069020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.195664 Printed all double excitations greater than 0.041419 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2655285508 7.2253994136 2 0.2739938955 7.4557531619 3 0.2909177426 7.9162744670 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.063136143880243 @@ 1 2 -124.054670799136701 @@ 1 3 -124.037746952059976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2606 % Double Excitation Contribution (+/-): 1.5145 % / 1.2249 % ||T1||/||T2|| : 5.9585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.684467 | | 3 3 | 1 1 | 39 | | 0.684467 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.082010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.197242 Printed all double excitations greater than 0.033102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0154 % Double Excitation Contribution (+/-): 0.8473 % / 2.1373 % ||T1||/||T2|| : 5.7013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.686339 | | 3 3 | 1 1 | 39 | | 0.686339 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.092117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.196993 Printed all double excitations greater than 0.034552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3314 % Double Excitation Contribution (+/-): 0.1993 % / 0.4693 % ||T1||/||T2|| : 12.1884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.941557 | | 1 1 | 3 3 | 25 | | 0.292794 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.019667 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.018845 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.019667 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.018845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199330 Printed all double excitations greater than 0.016354 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2179974287 5.9320117878 2 0.4114000698 11.1947653638 3 0.4300214827 11.7014797838 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.110667265995758 @@ 2 2 -123.917264624831105 @@ 2 3 -123.898643211963872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1776 % Double Excitation Contribution : 3.8224 % ||T1||/||T2|| : 5.0161 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 | | -0.216538 | | 2 1 | 1 3 | 11 | | 0.938970 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.040135 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.043562 | | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.052984 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.060648 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.041759 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.044448 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.069982 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.040784 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.044448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.196140 Printed all double excitations greater than 0.039102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8295 % Double Excitation Contribution : 7.1705 % ||T1||/||T2|| : 3.5981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | -0.486783 | | 2 1 | 1 2 | 6 | | 0.793901 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.075791 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.056797 | | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | 0.065824 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | 0.054221 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.075472 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.082568 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.058470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.192696 Printed all double excitations greater than 0.053556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0326 % Double Excitation Contribution : 6.9674 % ||T1||/||T2|| : 3.6541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.838553 | | 2 1 | 1 2 | 6 | | 0.407780 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 2 3 3 | 15 24 | 659 | -0.057947 | | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.115326 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.094909 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.067829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.192907 Printed all double excitations greater than 0.052792 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1112549032 3.0273999169 2 0.3641204367 9.9082211030 3 0.4038883831 10.9903619703 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.217409791422071 @@ 2 2 -123.964544257901764 @@ 2 3 -123.924776311552961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6013 % Double Excitation Contribution (+/-): 0.0947 % / 0.3040 % ||T1||/||T2|| : 15.8062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.964577 | | 2 1 | 2 3 | 12 | | -0.241050 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | -0.012675 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.013708 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.017055 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.013272 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.013618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199601 Printed all double excitations greater than 0.012628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4889 % Double Excitation Contribution (+/-): 0.7032 % / 1.8078 % ||T1||/||T2|| : 6.2309 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 | | 0.943810 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.034599 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.046973 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.049742 | | 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.050630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.197473 Printed all double excitations greater than 0.031693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8640 % Double Excitation Contribution (+/-): 0.5610 % / 1.5749 % ||T1||/||T2|| : 6.7689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.948978 | | 1 2 | 3 1 | 18 | | 0.207347 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 2 3 3 | 15 24 | (-) 659 | 0.031572 | | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.058667 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.045157 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.051951 | | 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | -0.031365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.197853 Printed all double excitations greater than 0.029230 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2179974287 5.9320117878 2 0.4114000698 11.1947653638 3 0.4300214827 11.7014797838 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.110667265995758 @@ 3 2 -123.917264624831105 @@ 3 3 -123.898643211963872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1776 % Double Excitation Contribution : 3.8224 % ||T1||/||T2|| : 5.0161 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 | | -0.216538 | | 3 1 | 1 3 | 11 | | 0.938970 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.040135 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.043562 | | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.052984 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.069982 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.041759 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.044448 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.060648 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.040784 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.044448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.196140 Printed all double excitations greater than 0.039102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8295 % Double Excitation Contribution : 7.1705 % ||T1||/||T2|| : 3.5981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.486783 | | 3 1 | 1 2 | 6 | | 0.793901 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.075472 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.056797 | | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | 0.054221 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | 0.065824 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.058470 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.075791 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.082568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.192696 Printed all double excitations greater than 0.053556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0326 % Double Excitation Contribution : 6.9674 % ||T1||/||T2|| : 3.6541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.838553 | | 3 1 | 1 2 | 6 | | 0.407780 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.094909 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.115326 | | 4 1 2 1 | 2 5 1 3 | 17 27 | 745 | -0.057947 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.067829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.192907 Printed all double excitations greater than 0.052792 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1112549032 3.0273999169 2 0.3641204367 9.9082211030 3 0.4038883831 10.9903619703 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.217409791422071 @@ 3 2 -123.964544257901764 @@ 3 3 -123.924776311552961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6013 % Double Excitation Contribution (+/-): 0.0947 % / 0.3040 % ||T1||/||T2|| : 15.8062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.964577 | | 3 1 | 2 3 | 12 | | -0.241050 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | -0.012675 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.013618 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.013272 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.017055 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.013708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199601 Printed all double excitations greater than 0.012628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4889 % Double Excitation Contribution (+/-): 0.7032 % / 1.8078 % ||T1||/||T2|| : 6.2309 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 | | 0.943810 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.034599 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.050630 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.049742 | | 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.046973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.197473 Printed all double excitations greater than 0.031693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8640 % Double Excitation Contribution (+/-): 0.5610 % / 1.5749 % ||T1||/||T2|| : 6.7689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.948978 | | 1 3 | 3 1 | 20 | | 0.207347 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.051951 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.058667 | | 4 1 2 1 | 2 5 1 3 | 17 27 | (-) 745 | 0.031572 | | 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | -0.031365 | | 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.045157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.197853 Printed all double excitations greater than 0.029230 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.307 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2782081902 7.5704299548 2 0.2798511254 7.6151364952 3 0.6746804310 18.3589884265 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.050456504414115 @@ 4 2 -124.048813569233033 @@ 4 3 -123.653984263660064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3740 % Double Excitation Contribution : 9.6260 % ||T1||/||T2|| : 3.0641 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 | 12 | | 0.662743 | | 3 2 | 1 1 | 7 | | 0.662743 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.111164 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.102917 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.102917 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.111164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.190131 Printed all double excitations greater than 0.062051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1348 % Double Excitation Contribution : 8.8652 % ||T1||/||T2|| : 3.2063 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 | 12 | | 0.665478 | | 3 2 | 1 1 | 7 | | -0.665478 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.098790 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.098790 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.098790 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.098790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.190929 Printed all double excitations greater than 0.059549 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8218 % Double Excitation Contribution : 10.1782 % ||T1||/||T2|| : 2.9707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 13 | | 0.659829 | | 3 2 | 2 1 | 8 | | 0.659829 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.101212 | | 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.109384 | | 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.101212 | | 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.109384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.189549 Printed all double excitations greater than 0.063806 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 12 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 0.2739907862 7.4556685538 2 0.2788093249 7.5867876623 3 0.6762228438 18.4009596154 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.054673908429422 @@ 4 2 -124.049855369706748 @@ 4 3 -123.652441850804394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0153 % Double Excitation Contribution (+/-): 0.8473 % / 2.1374 % ||T1||/||T2|| : 5.7012 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 | 12 | | 0.686336 | | 3 2 | 1 1 | 7 | | 0.686336 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.048202 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.043923 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.043923 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.048202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.196993 Printed all double excitations greater than 0.034553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7518 % Double Excitation Contribution (+/-): 0.8677 % / 2.3805 % ||T1||/||T2|| : 5.4577 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 | 12 | | -0.685778 | | 3 2 | 1 1 | 7 | | 0.685778 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.055120 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.046559 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.046559 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.055120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.196725 Printed all double excitations greater than 0.036045 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2007 % Double Excitation Contribution (+/-): 1.1900 % / 2.6093 % ||T1||/||T2|| : 5.0320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 13 | | 0.683320 | | 3 2 | 2 1 | 8 | | 0.683320 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.051127 | | 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.041747 | | 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.055361 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.041747 | | 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.051127 | | 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.055361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.196164 Printed all double excitations greater than 0.038984 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -124.3286646946472160 Iter. 1: Coupled cluster CCSD energy : -124.3233511970209406 Iter. 2: Coupled cluster CCSD energy : -124.3315322543912629 Iter. 3: Coupled cluster CCSD energy : -124.3360972873129384 Iter. 4: Coupled cluster CCSD energy : -124.3356911372834759 Iter. 5: Coupled cluster CCSD energy : -124.3357002176379495 Iter. 6: Coupled cluster CCSD energy : -124.3355823399892586 Iter. 7: Coupled cluster CCSD energy : -124.3355560729050069 Iter. 8: Coupled cluster CCSD energy : -124.3355551505523806 Iter. 9: Coupled cluster CCSD energy : -124.3355567879032293 Iter. 10: Coupled cluster CCSD energy : -124.3355562915164683 Iter. 11: Coupled cluster CCSD energy : -124.3355567061317402 Iter. 12: Coupled cluster CCSD energy : -124.3355566512407648 Iter. 13: Coupled cluster CCSD energy : -124.3355566352816908 Iter. 14: Coupled cluster CCSD energy : -124.3355566067019424 Iter. 15: Coupled cluster CCSD energy : -124.3355565991216025 CCSD energy converged to within 0.10D-07 is -124.335556599122 Final 2-norm of the CC vector function: 7.51986856D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0583030356 Total RSTAR energy: -124.3286646946 Total CCSD energy: -124.3355565991 +--------------------------------------------+ ! 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: 1937 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 0.2984534917 8.1213326324 2 0.3284663166 8.9380231417 3 0.4042293963 10.9996414105 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.037103107387935 @@ 1 2 -124.007090282496378 @@ 1 3 -123.931327202866797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2514 % Double Excitation Contribution : 7.7486 % ||T1||/||T2|| : 3.4505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.669780 | | 3 3 | 1 1 | 39 | | -0.669780 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.074291 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.074291 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.072327 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.072327 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.059068 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.059068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.192095 Printed all double excitations greater than 0.055672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2422 % Double Excitation Contribution : 6.7578 % ||T1||/||T2|| : 3.7145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.437934 | | 2 2 | 1 1 | 34 | | 0.584475 | | 3 3 | 1 1 | 39 | | 0.584475 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.064998 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.064998 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.061156 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.091766 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.061156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.193124 Printed all double excitations greater than 0.051992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1910 % Double Excitation Contribution : 10.8090 % ||T1||/||T2|| : 2.8726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.784368 | | 2 2 | 1 1 | 34 | | -0.344223 | | 3 3 | 1 1 | 39 | | -0.344223 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.071122 | | 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.073995 | | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.138773 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.087941 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.138773 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.087941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.188882 Printed all double excitations greater than 0.065754 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 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 0.2821710979 7.6782661568 2 0.2930635447 7.9746647134 3 0.2971121591 8.0848331153 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.053385501261403 @@ 1 2 -124.042493054398079 @@ 1 3 -124.038444440000106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6236 % Double Excitation Contribution (+/-): 1.0142 % / 1.3621 % ||T1||/||T2|| : 6.4094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.685167 | | 3 3 | 1 1 | 39 | | 0.685167 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.040159 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.038889 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.040159 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.038889 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.048028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.197609 Printed all double excitations greater than 0.030831 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4949 % Double Excitation Contribution (+/-): 0.7110 % / 1.7941 % ||T1||/||T2|| : 6.2385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.688071 | | 3 3 | 1 1 | 39 | | 0.688071 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.039920 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.039513 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.039920 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.039513 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.057784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197479 Printed all double excitations greater than 0.031655 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9839 % Double Excitation Contribution (+/-): 0.1741 % / 0.8420 % ||T1||/||T2|| : 9.8700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.940216 | | 1 1 | 3 3 | 25 | | 0.297979 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 23 12 | (-) 265 | -0.021416 | | 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.021402 | | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.021808 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.021808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198981 Printed all double excitations greater than 0.020160 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.2204169272 5.9978496928 2 0.4130720743 11.2402629206 3 0.4320554287 11.7568262714 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.115139671907556 @@ 2 2 -123.922484524805242 @@ 2 3 -123.903501170381546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1760 % Double Excitation Contribution : 5.8240 % ||T1||/||T2|| : 4.0212 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 | | -0.194608 | | 2 1 | 1 3 | 11 | | 0.931395 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.071716 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.097828 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.052052 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.064046 | | 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | 0.049048 | | 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.050471 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.051620 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.053316 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.194089 Printed all double excitations greater than 0.048266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3901 % Double Excitation Contribution : 11.6099 % ||T1||/||T2|| : 2.7592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | -0.571294 | | 2 1 | 1 2 | 6 | | 0.713488 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.073724 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.151000 | | 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.073749 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.136815 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | -0.084172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.188032 Printed all double excitations greater than 0.068147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1738 % Double Excitation Contribution : 8.8262 % ||T1||/||T2|| : 3.2140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.774900 | | 1 2 | 3 1 | 18 | | 0.194881 | | 2 1 | 1 2 | 6 | | 0.490092 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.071173 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.062873 | | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.082367 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.060705 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.105964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.190970 Printed all double excitations greater than 0.059418 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.1202959040 3.2734180639 2 0.3698875907 10.0651533458 3 0.4033730551 10.9763391817 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.215260695073809 @@ 2 2 -123.965669008392467 @@ 2 3 -123.932183544042616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3999 % Double Excitation Contribution (+/-): 0.0833 % / 0.5168 % ||T1||/||T2|| : 12.8704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.963583 | | 2 1 | 2 3 | 12 | | -0.241678 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.024844 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.018618 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.018209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199399 Printed all double excitations greater than 0.015493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0710 % Double Excitation Contribution (+/-): 0.5025 % / 2.4264 % ||T1||/||T2|| : 5.7569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.209968 | | 2 1 | 1 2 | 6 | | 0.932259 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.059978 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.056541 | | 1 1 2 1 | 1 9 1 1 | 16 9 | (-) 240 | -0.042341 | | 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | -0.038130 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.039872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.197049 Printed all double excitations greater than 0.034228 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7599 % Double Excitation Contribution (+/-): 0.3316 % / 1.9085 % ||T1||/||T2|| : 6.6061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.933542 | | 1 2 | 3 1 | 18 | | 0.237233 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.046044 | | 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.037901 | | 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | -0.050412 | | 1 1 2 1 | 11 2 1 3 | 26 24 | (-) 670 | -0.032357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.197747 Printed all double excitations greater than 0.029934 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.2204169272 5.9978496928 2 0.4130720743 11.2402629206 3 0.4320554287 11.7568262714 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.115139671907556 @@ 3 2 -123.922484524805242 @@ 3 3 -123.903501170381546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1760 % Double Excitation Contribution : 5.8240 % ||T1||/||T2|| : 4.0212 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 | | -0.194608 | | 3 1 | 1 3 | 11 | | 0.931395 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.071716 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.051620 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.097828 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.052052 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.064046 | | 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | 0.049048 | | 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.050471 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.053316 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.064046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.194089 Printed all double excitations greater than 0.048266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3901 % Double Excitation Contribution : 11.6099 % ||T1||/||T2|| : 2.7592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.571294 | | 3 1 | 1 2 | 6 | | 0.713488 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.073724 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.151000 | | 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.073749 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.136815 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | -0.084172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.188032 Printed all double excitations greater than 0.068147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1738 % Double Excitation Contribution : 8.8262 % ||T1||/||T2|| : 3.2140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.774900 | | 1 3 | 3 1 | 20 | | 0.194881 | | 3 1 | 1 2 | 6 | | 0.490092 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.071173 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.062873 | | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.060705 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.082367 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.105964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.190970 Printed all double excitations greater than 0.059418 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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 0.1202959040 3.2734180639 2 0.3698875907 10.0651533458 3 0.4033730551 10.9763391817 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.215260695073809 @@ 3 2 -123.965669008392467 @@ 3 3 -123.932183544042616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3999 % Double Excitation Contribution (+/-): 0.0833 % / 0.5168 % ||T1||/||T2|| : 12.8704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.963583 | | 3 1 | 2 3 | 12 | | -0.241678 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.024844 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.018618 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.018209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199399 Printed all double excitations greater than 0.015493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0710 % Double Excitation Contribution (+/-): 0.5025 % / 2.4264 % ||T1||/||T2|| : 5.7569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.209968 | | 3 1 | 1 2 | 6 | | 0.932259 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.059978 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.056541 | | 4 1 2 1 | 1 9 1 1 | 16 9 | (-) 240 | -0.042341 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.039872 | | 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | -0.038130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.197049 Printed all double excitations greater than 0.034228 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7599 % Double Excitation Contribution (+/-): 0.3316 % / 1.9085 % ||T1||/||T2|| : 6.6061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.933542 | | 1 3 | 3 1 | 20 | | 0.237233 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.037901 | | 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.046044 | | 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | -0.050412 | | 1 1 3 1 | 11 5 1 3 | 28 27 | (-) 756 | -0.032357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.197747 Printed all double excitations greater than 0.029934 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 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 0.2984506981 8.1212566144 2 0.3015862164 8.2065784077 3 0.4274530073 11.6315880137 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.037105900996465 @@ 4 2 -124.033970382691066 @@ 4 3 -123.908103591809933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6385 % Double Excitation Contribution : 9.3615 % ||T1||/||T2|| : 3.1116 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 | 12 | | 0.663899 | | 3 2 | 1 1 | 7 | | 0.663899 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.117103 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.075324 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.073649 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.068060 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.068060 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.073649 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.075324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.190409 Printed all double excitations greater than 0.061193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8421 % Double Excitation Contribution : 7.1579 % ||T1||/||T2|| : 3.6015 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 | 12 | | 0.672009 | | 3 2 | 1 1 | 7 | | -0.672009 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.065254 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.075248 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.065254 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.065254 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.075248 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.065254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.192709 Printed all double excitations greater than 0.053509 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5425 % Double Excitation Contribution : 94.4575 % ||T1||/||T2|| : 0.2422 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 | 12 | | 0.100895 | | 3 2 | 1 1 | 7 | | 0.100895 | | 4 1 | 1 3 | 5 | | 0.185747 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.910861 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.207880 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.207880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.047085 Printed all double excitations greater than 0.194378 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 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 0.2930666751 7.9747498942 2 0.2969522107 8.0804806971 3 0.3964092052 10.7868431875 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.042489924061641 @@ 4 2 -124.038604388430258 @@ 4 3 -123.939147393904832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4951 % Double Excitation Contribution (+/-): 0.7108 % / 1.7941 % ||T1||/||T2|| : 6.2387 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 | 12 | | 0.688071 | | 3 2 | 1 1 | 7 | | 0.688071 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.031687 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.039912 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.039516 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.039912 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.039516 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.031687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197479 Printed all double excitations greater than 0.031654 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6447 % Double Excitation Contribution (+/-): 0.7309 % / 2.6244 % ||T1||/||T2|| : 5.3669 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 | 12 | | -0.685593 | | 3 2 | 1 1 | 7 | | 0.685593 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.072730 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.037212 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.040354 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.039419 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.040354 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.039419 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.037212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.196616 Printed all double excitations greater than 0.036635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.2391 % Double Excitation Contribution (+/-): 3.0053 % / 84.7556 % ||T1||/||T2|| : 0.3734 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 | 12 | | -0.244284 | | 3 2 | 1 1 | 7 | | 0.244284 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.859641 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.209910 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.209910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.069969 Printed all double excitations greater than 0.187362 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 43 Number of t2 amplitudes : 1894 Total number of amplitudes in ccsd : 1937 Iter. 1: Coupled cluster RSTAR energy : -124.3355565991216025 Iter. 1: Coupled cluster CC3 energy : -124.3453457199874634 Iter. 2: Coupled cluster CC3 energy : -124.3444890977775117 Iter. 3: Coupled cluster CC3 energy : -124.3454377696861286 Iter. 4: Coupled cluster CC3 energy : -124.3457214737871368 Iter. 5: Coupled cluster CC3 energy : -124.3457401570932177 Iter. 6: Coupled cluster CC3 energy : -124.3457193677718919 Iter. 7: Coupled cluster CC3 energy : -124.3457206023007302 Iter. 8: Coupled cluster CC3 energy : -124.3457203081009368 Iter. 9: Coupled cluster CC3 energy : -124.3457203721031163 Iter. 10: Coupled cluster CC3 energy : -124.3457203724757818 CC3 energy converged to within 0.10D-07 is -124.345720372476 Final 2-norm of the CC vector function: 1.76972958D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0583030356 Total RSTAR energy: -124.3355565991 Total CC3 energy: -124.3457203725 +--------------------------------------------+ ! 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: 1937 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= 0.404229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2866371381 7.7997932929 2 0.3055235798 8.3137195165 3 0.3888242797 10.5804468653 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.059083234403246 @@ 1 2 -124.040196792626105 @@ 1 3 -123.956896092765859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8220 % Double Excitation Contribution : 13.1780 % ||T1||/||T2|| : 2.5668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.648061 | | 3 3 | 1 1 | 39 | | -0.648061 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.109128 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.109128 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.123054 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.123054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.186357 Printed all double excitations greater than 0.072603 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9192 % Double Excitation Contribution : 15.0808 % ||T1||/||T2|| : 2.3730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.415365 | | 2 2 | 1 1 | 34 | | 0.557024 | | 3 3 | 1 1 | 39 | | 0.557024 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.101878 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.101878 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.115897 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.208322 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.115897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.184303 Printed all double excitations greater than 0.077668 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.4135 % Double Excitation Contribution : 91.5865 % ||T1||/||T2|| : 0.3031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 26 | | 0.211691 | | 2 2 | 1 1 | 34 | | 0.137277 | | 3 3 | 1 1 | 39 | | -0.137277 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.606559 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.262247 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.606559 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.262247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.058012 Printed all double excitations greater than 0.191402 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= 0.388824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286802 7.804274 2 0.305858 8.322808 3 0.389133 10.588849 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= 0.389133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286801 7.804252 2 0.305853 8.322690 3 0.389127 10.588683 Converged root to diff. 0.000006 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.956593420659829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8890 % Double Excitation Contribution : 13.1110 % ||T1||/||T2|| : 2.5743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.648327 | | 3 3 | 1 1 | 39 | | -0.648327 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.108808 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.108808 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.122450 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.122450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.186429 Printed all double excitations greater than 0.072418 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0581 % Double Excitation Contribution : 14.9419 % ||T1||/||T2|| : 2.3859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.415347 | | 2 2 | 1 1 | 34 | | 0.557655 | | 3 3 | 1 1 | 39 | | 0.557655 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.101472 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.101472 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.115182 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.206594 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.115182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.184454 Printed all double excitations greater than 0.077309 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.4236 % Double Excitation Contribution : 91.5764 % ||T1||/||T2|| : 0.3033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 26 | | 0.211953 | | 2 2 | 1 1 | 34 | | 0.137282 | | 3 3 | 1 1 | 39 | | -0.137282 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.606614 | | 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.262360 | | 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.606614 | | 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.262360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.058047 Printed all double excitations greater than 0.191391 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= 0.305853 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287642 7.827147 2 0.307499 8.367467 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= 0.307499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287626 7.826691 2 0.307466 8.366562 Converged root to diff. 0.000033 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.038254854176870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2182 % Double Excitation Contribution : 12.7818 % ||T1||/||T2|| : 2.6122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.649642 | | 3 3 | 1 1 | 39 | | -0.649642 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.106993 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.106993 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.119533 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.119533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.186781 Printed all double excitations greater than 0.071503 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7371 % Double Excitation Contribution : 14.2629 % ||T1||/||T2|| : 2.4518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.416134 | | 2 2 | 1 1 | 34 | | 0.560395 | | 3 3 | 1 1 | 39 | | 0.560395 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.099372 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.099372 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.111594 | | 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.198197 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.111594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.185189 Printed all double excitations greater than 0.075533 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.287626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287812 7.831754 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.287812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287811 7.831745 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.057909042169385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2921 % Double Excitation Contribution : 12.7079 % ||T1||/||T2|| : 2.6209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.649932 | | 3 3 | 1 1 | 39 | | -0.649932 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.106639 | | 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.106639 | | 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.118848 | | 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.118848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.186860 Printed all double excitations greater than 0.071296 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3831 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= 0.297112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2769812988 7.5370445415 2 0.2854895255 7.7685651651 3 0.2915792279 7.9342743967 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.068739073642291 @@ 1 2 -124.060230847018133 @@ 1 3 -124.054141144625206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4950 % Double Excitation Contribution (+/-): 2.3942 % / 2.1108 % ||T1||/||T2|| : 4.6041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.677738 | | 3 3 | 1 1 | 39 | | 0.677738 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.056449 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.055108 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.056449 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.055108 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.098182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.195443 Printed all double excitations greater than 0.042450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1934 % Double Excitation Contribution (+/-): 1.2718 % / 3.5349 % ||T1||/||T2|| : 4.4502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.678431 | | 3 3 | 1 1 | 39 | | 0.678431 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.055711 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.056940 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.055711 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.056940 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.108936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195134 Printed all double excitations greater than 0.043848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5124 % Double Excitation Contribution (+/-): 0.2744 % / 1.2132 % ||T1||/||T2|| : 8.1378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.942975 | | 1 1 | 3 3 | 25 | | 0.289643 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.028868 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.024545 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.028868 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.024545 | | 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.024771 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.025665 | | 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.024771 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.025665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198507 Printed all double excitations greater than 0.024393 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= 0.291579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277017 7.538030 2 0.285537 7.769852 3 0.291597 7.934755 Converged root to diff. -0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.054123495962941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5034 % Double Excitation Contribution (+/-): 2.3882 % / 2.1084 % ||T1||/||T2|| : 4.6086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.677768 | | 3 3 | 1 1 | 39 | | 0.677768 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.056404 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.055074 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.056404 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.055074 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.097991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.195452 Printed all double excitations greater than 0.042410 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2025 % Double Excitation Contribution (+/-): 1.2693 % / 3.5281 % ||T1||/||T2|| : 4.4547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.678461 | | 3 3 | 1 1 | 39 | | 0.678461 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.055654 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.056905 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.055654 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.056905 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.108748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195144 Printed all double excitations greater than 0.043806 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5124 % Double Excitation Contribution (+/-): 0.2744 % / 1.2132 % ||T1||/||T2|| : 8.1378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 23 | | 0.942975 | | 1 1 | 3 3 | 25 | | 0.289643 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.028868 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.024544 | | 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.028868 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.024544 | | 2 2 1 1 | 1 1 3 2 | 11 6 | (-) 1007 | 0.024771 | | 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.025665 | | 3 3 1 1 | 1 1 3 2 | 11 6 | (-) 1413 | 0.024771 | | 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.025665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198507 Printed all double excitations greater than 0.024393 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= 0.285537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277050 7.538913 2 0.285581 7.771065 Converged root to diff. -0.000045 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.060138990885434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5142 % Double Excitation Contribution (+/-): 2.3801 % / 2.1058 % ||T1||/||T2|| : 4.6144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.677809 | | 3 3 | 1 1 | 39 | | 0.677809 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.056348 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.055021 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.056348 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.055021 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.097722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.195463 Printed all double excitations greater than 0.042359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2140 % Double Excitation Contribution (+/-): 1.2666 % / 3.5194 % ||T1||/||T2|| : 4.4603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | -0.678509 | | 3 3 | 1 1 | 39 | | 0.678509 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | -0.055585 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.056854 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.055585 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.056854 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.108491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195155 Printed all double excitations greater than 0.043754 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277071 7.539493 Converged root to diff. -0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.068649092694045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5284 % Double Excitation Contribution (+/-): 2.3691 % / 2.1025 % ||T1||/||T2|| : 4.6221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 34 | | 0.677866 | | 3 3 | 1 1 | 39 | | 0.677866 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.056264 | | 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.054936 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.056264 | | 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.054936 | | 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.097355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.195477 Printed all double excitations greater than 0.042292 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.432055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2183972920 5.9428926231 2 0.3941844997 10.7263058702 3 0.4240543896 11.5391069208 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.127323080473090 @@ 2 2 -123.951535872803262 @@ 2 3 -123.921665982894268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8214 % Double Excitation Contribution : 7.1786 % ||T1||/||T2|| : 3.5959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.926925 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.081469 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.066651 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.101213 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.065407 | | 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.056568 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.077545 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.055237 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.192688 Printed all double excitations greater than 0.053586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.7121 % Double Excitation Contribution : 28.2879 % ||T1||/||T2|| : 1.5922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | -0.318357 | | 2 1 | 1 2 | 6 | | 0.756688 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.127600 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.174478 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.319257 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.182822 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.140572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.169366 Printed all double excitations greater than 0.106373 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.4081 % Double Excitation Contribution : 18.5919 % ||T1||/||T2|| : 2.0925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.814784 | | 1 2 | 3 1 | 18 | | 0.217565 | | 2 1 | 1 2 | 6 | | 0.288646 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.133428 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.113315 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.111494 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.163000 | | 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.197053 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.086569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.180453 Printed all double excitations greater than 0.086237 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= 0.424054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218425 5.943645 2 0.394333 10.730340 3 0.424123 11.540987 Converged root to diff. -0.000069 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.921596895104059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8287 % Double Excitation Contribution : 7.1713 % ||T1||/||T2|| : 3.5979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.926957 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.081417 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.066509 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.101231 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.065398 | | 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.056535 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.077408 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.055229 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.192695 Printed all double excitations greater than 0.053558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.8331 % Double Excitation Contribution : 28.1669 % ||T1||/||T2|| : 1.5970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | -0.319643 | | 2 1 | 1 2 | 6 | | 0.756892 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.127381 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.174506 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.318251 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.181939 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.140088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.169509 Printed all double excitations greater than 0.106145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.4898 % Double Excitation Contribution : 18.5102 % ||T1||/||T2|| : 2.0982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.814851 | | 1 2 | 3 1 | 18 | | 0.217514 | | 2 1 | 1 2 | 6 | | 0.289775 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.133164 | | 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.112988 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.111049 | | 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.162732 | | 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.196054 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.086321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.180543 Printed all double excitations greater than 0.086047 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= 0.394333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218525 5.946359 2 0.394857 10.744619 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= 0.394857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218523 5.946313 2 0.394848 10.744370 Converged root to diff. 0.000009 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.950872023723960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8573 % Double Excitation Contribution : 7.1427 % ||T1||/||T2|| : 3.6056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.927083 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.081225 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.065919 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.101238 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.065381 | | 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.056427 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.076859 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.055205 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.192725 Printed all double excitations greater than 0.053452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.2668 % Double Excitation Contribution : 27.7332 % ||T1||/||T2|| : 1.6142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | -0.324258 | | 2 1 | 1 2 | 6 | | 0.757606 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.126697 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.175146 | | 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.314393 | | 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.178734 | | 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.138074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.170020 Printed all double excitations greater than 0.105325 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.218523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219061 5.960949 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219059 5.960910 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.126660945847945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0039 % Double Excitation Contribution : 6.9961 % ||T1||/||T2|| : 3.6460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.927726 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.080224 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.062957 | | 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.101253 | | 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.065296 | | 1 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.055903 | | 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.074088 | | 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.055080 | | 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.192877 Printed all double excitations greater than 0.052900 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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= 0.403373 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1211113680 3.2956079673 2 0.3561414736 9.6911024706 3 0.3970432336 10.8040959762 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.224609004457776 @@ 2 2 -123.989578898898429 @@ 2 3 -123.948677138922207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1811 % Double Excitation Contribution (+/-): 0.1244 % / 0.6945 % ||T1||/||T2|| : 11.0049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.964093 | | 2 1 | 2 3 | 12 | | -0.234626 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.021019 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.028495 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.019491 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019647 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.020117 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.021444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199179 Printed all double excitations greater than 0.018099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7241 % Double Excitation Contribution (+/-): 2.4689 % / 7.8070 % ||T1||/||T2|| : 2.9549 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 | | 0.910337 | | 2 1 | 2 2 | 7 | | -0.192337 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.082675 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.065292 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.128393 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.151335 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.133341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.189446 Printed all double excitations greater than 0.064112 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5961 % Double Excitation Contribution (+/-): 4.4733 % / 12.9306 % ||T1||/||T2|| : 2.1785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.857807 | | 1 2 | 3 1 | 18 | | 0.238919 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.104808 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.183603 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.155731 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.219994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.181765 Printed all double excitations greater than 0.083436 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= 0.397043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121120 3.295839 2 0.356263 9.694412 3 0.397191 10.808129 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= 0.397191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121120 3.295837 2 0.356263 9.694407 3 0.397191 10.808112 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.948529561796903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1816 % Double Excitation Contribution (+/-): 0.1243 % / 0.6941 % ||T1||/||T2|| : 11.0087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.964094 | | 2 1 | 2 3 | 12 | | -0.234632 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.020988 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.028506 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.019493 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019653 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.020097 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.021423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199180 Printed all double excitations greater than 0.018093 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8182 % Double Excitation Contribution (+/-): 2.4384 % / 7.7433 % ||T1||/||T2|| : 2.9701 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 | | 0.910792 | | 2 1 | 2 2 | 7 | | -0.192439 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.082614 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.065439 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.127313 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.150314 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.132344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.189545 Printed all double excitations greater than 0.063818 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1280 % Double Excitation Contribution (+/-): 4.3131 % / 12.5589 % ||T1||/||T2|| : 2.2197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 16 | | 0.862167 | | 1 2 | 3 1 | 18 | | 0.239943 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.103913 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.179868 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.152605 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.215550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.182349 Printed all double excitations greater than 0.082151 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= 0.356263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121187 3.297664 2 0.356985 9.714049 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= 0.356985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121187 3.297653 2 0.356985 9.714060 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.988735207771285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1870 % Double Excitation Contribution (+/-): 0.1232 % / 0.6898 % ||T1||/||T2|| : 11.0455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.964078 | | 2 1 | 2 3 | 12 | | -0.234811 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.020788 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.028479 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.019479 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019640 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.019938 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.021244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199185 Printed all double excitations greater than 0.018033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3802 % Double Excitation Contribution (+/-): 2.2583 % / 7.3615 % ||T1||/||T2|| : 3.0652 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 | | 0.913469 | | 2 1 | 2 2 | 7 | | -0.193076 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.082327 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.066476 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.120771 | | 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.143924 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.126185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.190137 Printed all double excitations greater than 0.062032 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121187 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121516 3.306619 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121516 3.306616 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.224204480684662 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2136 % Double Excitation Contribution (+/-): 0.1179 % / 0.6685 % ||T1||/||T2|| : 11.2324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 11 | | 0.964027 | | 2 1 | 2 3 | 12 | | -0.235552 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.019847 | | 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.028302 | | 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.019425 | | 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019577 | | 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.019026 | | 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.020310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199212 Printed all double excitations greater than 0.017736 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.432055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2183972920 5.9428926231 2 0.3941844997 10.7263058702 3 0.4240543896 11.5391069208 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.127323080473090 @@ 3 2 -123.951535872803262 @@ 3 3 -123.921665982894268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8214 % Double Excitation Contribution : 7.1786 % ||T1||/||T2|| : 3.5959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.926925 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.081469 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.077545 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.101213 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.065407 | | 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.056568 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.066651 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.055237 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.192688 Printed all double excitations greater than 0.053586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.7121 % Double Excitation Contribution : 28.2879 % ||T1||/||T2|| : 1.5922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.318357 | | 3 1 | 1 2 | 6 | | 0.756688 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.127600 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.174478 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.182822 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.319257 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.140572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.169366 Printed all double excitations greater than 0.106373 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.4081 % Double Excitation Contribution : 18.5919 % ||T1||/||T2|| : 2.0925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.814784 | | 1 3 | 3 1 | 20 | | 0.217565 | | 3 1 | 1 2 | 6 | | 0.288646 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.113315 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.133428 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.111494 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.163000 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.086569 | | 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.197053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.180453 Printed all double excitations greater than 0.086237 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= 0.424054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218425 5.943645 2 0.394333 10.730340 3 0.424123 11.540987 Converged root to diff. -0.000069 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.921596895104059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8287 % Double Excitation Contribution : 7.1713 % ||T1||/||T2|| : 3.5979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.926957 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.081417 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.077408 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.101231 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.065398 | | 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.056535 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.066509 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.055229 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.192695 Printed all double excitations greater than 0.053558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.8331 % Double Excitation Contribution : 28.1669 % ||T1||/||T2|| : 1.5970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.319643 | | 3 1 | 1 2 | 6 | | 0.756892 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.127381 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.174506 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.181939 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.318251 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.140088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.169509 Printed all double excitations greater than 0.106145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.4898 % Double Excitation Contribution : 18.5102 % ||T1||/||T2|| : 2.0982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.814851 | | 1 3 | 3 1 | 20 | | 0.217514 | | 3 1 | 1 2 | 6 | | 0.289775 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.112988 | | 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.133164 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.111049 | | 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.162732 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.086321 | | 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | -0.196054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.180543 Printed all double excitations greater than 0.086047 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= 0.394333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218525 5.946359 2 0.394857 10.744619 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= 0.394857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218523 5.946313 2 0.394848 10.744370 Converged root to diff. 0.000009 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.950872023723960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8573 % Double Excitation Contribution : 7.1427 % ||T1||/||T2|| : 3.6056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.927083 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.081225 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.076859 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.101238 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.065381 | | 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.056427 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.065919 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.055205 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.192725 Printed all double excitations greater than 0.053452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.2668 % Double Excitation Contribution : 27.7332 % ||T1||/||T2|| : 1.6142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | -0.324258 | | 3 1 | 1 2 | 6 | | 0.757606 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.126697 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.175146 | | 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.178734 | | 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.314393 | | 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.138074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.170020 Printed all double excitations greater than 0.105325 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.218523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219061 5.960949 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219059 5.960910 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.126660945847945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0039 % Double Excitation Contribution : 6.9961 % ||T1||/||T2|| : 3.6460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.927726 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | -0.080224 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.074088 | | 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.101253 | | 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.065296 | | 4 1 2 1 | 1 9 1 1 | 16 9 | 240 | -0.055903 | | 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.062957 | | 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.055080 | | 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | -0.065296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.192877 Printed all double excitations greater than 0.052900 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3332 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= 0.403373 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1211113680 3.2956079673 2 0.3561414736 9.6911024706 3 0.3970432336 10.8040959762 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.224609004457776 @@ 3 2 -123.989578898898429 @@ 3 3 -123.948677138922207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1811 % Double Excitation Contribution (+/-): 0.1244 % / 0.6945 % ||T1||/||T2|| : 11.0049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.964093 | | 3 1 | 2 3 | 12 | | -0.234626 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.028495 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.019491 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019647 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.021019 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.020117 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.021444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199179 Printed all double excitations greater than 0.018099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7241 % Double Excitation Contribution (+/-): 2.4689 % / 7.8070 % ||T1||/||T2|| : 2.9549 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 | | 0.910337 | | 3 1 | 2 2 | 7 | | -0.192337 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.082675 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.065292 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.151335 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.128393 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.133341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.189446 Printed all double excitations greater than 0.064112 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5961 % Double Excitation Contribution (+/-): 4.4733 % / 12.9306 % ||T1||/||T2|| : 2.1785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.857807 | | 1 3 | 3 1 | 20 | | 0.238919 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.155731 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.104808 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.183603 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.219994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.181765 Printed all double excitations greater than 0.083436 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= 0.397043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121120 3.295839 2 0.356263 9.694412 3 0.397191 10.808129 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= 0.397191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121120 3.295837 2 0.356263 9.694407 3 0.397191 10.808112 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.948529561796903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1816 % Double Excitation Contribution (+/-): 0.1243 % / 0.6941 % ||T1||/||T2|| : 11.0087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.964094 | | 3 1 | 2 3 | 12 | | -0.234632 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.028506 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.019493 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019653 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.020988 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.020097 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.021423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199180 Printed all double excitations greater than 0.018093 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8182 % Double Excitation Contribution (+/-): 2.4384 % / 7.7433 % ||T1||/||T2|| : 2.9701 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 | | 0.910792 | | 3 1 | 2 2 | 7 | | -0.192439 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.082614 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.065439 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.150314 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.127313 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.132344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.189545 Printed all double excitations greater than 0.063818 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1280 % Double Excitation Contribution (+/-): 4.3131 % / 12.5589 % ||T1||/||T2|| : 2.2197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.862167 | | 1 3 | 3 1 | 20 | | 0.239943 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.152605 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | -0.103913 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.179868 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.215550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.182349 Printed all double excitations greater than 0.082151 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= 0.356263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121187 3.297664 2 0.356985 9.714049 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= 0.356985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121187 3.297653 2 0.356985 9.714060 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.988735207771285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1870 % Double Excitation Contribution (+/-): 0.1232 % / 0.6898 % ||T1||/||T2|| : 11.0455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.964078 | | 3 1 | 2 3 | 12 | | -0.234811 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.028479 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.019479 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019640 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.020788 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.019938 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.021244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199185 Printed all double excitations greater than 0.018033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3802 % Double Excitation Contribution (+/-): 2.2583 % / 7.3615 % ||T1||/||T2|| : 3.0652 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 | | 0.913469 | | 3 1 | 2 2 | 7 | | -0.193076 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.082327 | | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.066476 | | 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.143924 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.120771 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.126185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.190137 Printed all double excitations greater than 0.062032 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121187 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121516 3.306619 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121516 3.306616 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.224204480684662 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2136 % Double Excitation Contribution (+/-): 0.1179 % / 0.6685 % ||T1||/||T2|| : 11.2324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 11 | | 0.964027 | | 3 1 | 2 3 | 12 | | -0.235552 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.028302 | | 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.019425 | | 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019577 | | 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.019847 | | 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.019026 | | 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.020310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199212 Printed all double excitations greater than 0.017736 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1488 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= 0.427453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2863776923 7.7927334139 2 0.2904767122 7.9042734210 3 0.3883502722 10.5675484644 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.059342680193296 @@ 4 2 -124.055243660229351 @@ 4 3 -123.957370100292920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3102 % Double Excitation Contribution : 16.6898 % ||T1||/||T2|| : 2.2342 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 | 12 | | 0.634794 | | 3 2 | 1 1 | 7 | | 0.634794 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.137435 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.124608 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.107504 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.118426 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.118426 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.107504 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.124608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.182549 Printed all double excitations greater than 0.081706 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8002 % Double Excitation Contribution : 14.1998 % ||T1||/||T2|| : 2.4581 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 | 12 | | 0.644364 | | 3 2 | 1 1 | 7 | | -0.644364 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.117944 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.109168 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.117944 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.117944 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.109168 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.117944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.185257 Printed all double excitations greater than 0.075365 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8081 % Double Excitation Contribution : 95.1919 % ||T1||/||T2|| : 0.2247 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 | 12 | | 0.103818 | | 3 2 | 1 1 | 7 | | 0.103818 | | 4 1 | 1 3 | 5 | | 0.159945 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.918202 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.198369 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.198369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.043855 Printed all double excitations greater than 0.195133 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= 0.388350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286810 7.804495 2 0.290865 7.914841 3 0.389144 10.589141 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= 0.389144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286801 7.804263 2 0.290857 7.914622 3 0.389128 10.588709 Converged root to diff. 0.000016 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.956592468629268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5477 % Double Excitation Contribution : 16.4523 % ||T1||/||T2|| : 2.2535 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 | 12 | | 0.635741 | | 3 2 | 1 1 | 7 | | 0.635741 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.136676 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.123169 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.106675 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.116947 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.116947 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.106675 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.123169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.182809 Printed all double excitations greater than 0.081123 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0283 % Double Excitation Contribution : 13.9717 % ||T1||/||T2|| : 2.4814 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 | 12 | | 0.645264 | | 3 2 | 1 1 | 7 | | -0.645264 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.116358 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.108366 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.116358 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.116358 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.108366 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.116358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.185503 Printed all double excitations greater than 0.074757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8270 % Double Excitation Contribution : 95.1730 % ||T1||/||T2|| : 0.2252 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 | 12 | | 0.103928 | | 3 2 | 1 1 | 7 | | 0.103928 | | 4 1 | 1 3 | 5 | | 0.160439 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.918350 | | 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.198595 | | 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.198595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.043941 Printed all double excitations greater than 0.195113 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= 0.290857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287784 7.831011 2 0.291745 7.938786 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= 0.291745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287776 7.830796 2 0.291738 7.938584 Converged root to diff. 0.000007 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.053982778760343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.0823 % Double Excitation Contribution : 15.9177 % ||T1||/||T2|| : 2.2983 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 | 12 | | 0.637867 | | 3 2 | 1 1 | 7 | | 0.637867 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.134940 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.119915 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.104693 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.113617 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.113617 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.104693 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.119915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.183393 Printed all double excitations greater than 0.079794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5405 % Double Excitation Contribution : 13.4595 % ||T1||/||T2|| : 2.5357 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 | 12 | | 0.647278 | | 3 2 | 1 1 | 7 | | -0.647278 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.112788 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.106444 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.112788 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.112788 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.106444 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.112788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.186054 Printed all double excitations greater than 0.073374 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.287776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287816 7.831875 Converged root to diff. -0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.057904244409713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.0960 % Double Excitation Contribution : 15.9040 % ||T1||/||T2|| : 2.2995 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 | 12 | | 0.637921 | | 3 2 | 1 1 | 7 | | 0.637921 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.134921 | | 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.119825 | | 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.104662 | | 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.113530 | | 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.113530 | | 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.104662 | | 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.119825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.183408 Printed all double excitations greater than 0.079760 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2960 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= 0.396409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2847680202 7.7489320096 2 0.2862432380 7.7890747265 3 0.3455860776 9.4038755345 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.060952352229862 @@ 4 2 -124.059477134482421 @@ 4 3 -124.000134294901372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9955 % Double Excitation Contribution (+/-): 1.3131 % / 3.6914 % ||T1||/||T2|| : 4.3568 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 | 12 | | 0.677634 | | 3 2 | 1 1 | 7 | | 0.677634 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.059481 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.056744 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.058054 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.053748 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.053748 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.056744 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.058054 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.059481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.194931 Printed all double excitations greater than 0.044741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3900 % Double Excitation Contribution (+/-): 1.4199 % / 5.1902 % ||T1||/||T2|| : 3.7588 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 | 12 | | -0.672323 | | 3 2 | 1 1 | 7 | | 0.672323 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.106879 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.064188 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.058188 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.058120 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.054951 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.054951 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.058188 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.058120 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.064188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.193277 Printed all double excitations greater than 0.051420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.0214 % Double Excitation Contribution (+/-): 6.1829 % / 75.7957 % ||T1||/||T2|| : 0.4689 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 | 12 | | -0.295267 | | 3 2 | 1 1 | 7 | | 0.295267 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.228170 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.798179 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.188032 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.188032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.084903 Printed all double excitations greater than 0.181084 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= 0.345586 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285155 7.759456 2 0.286733 7.802414 3 0.346913 9.439973 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= 0.346913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285166 7.759761 2 0.286743 7.802661 3 0.346880 9.439083 Converged root to diff. 0.000033 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.998840457397634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1008 % Double Excitation Contribution (+/-): 1.2898 % / 3.6094 % ||T1||/||T2|| : 4.4058 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 | 12 | | 0.678058 | | 3 2 | 1 1 | 7 | | 0.678058 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.058363 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.056146 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.057508 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.052591 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.052591 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.056146 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.057508 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.058363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.195039 Printed all double excitations greater than 0.044268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5349 % Double Excitation Contribution (+/-): 1.3928 % / 5.0723 % ||T1||/||T2|| : 3.8037 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 | 12 | | -0.672893 | | 3 2 | 1 1 | 7 | | 0.672893 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.105292 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.063133 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.057576 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.057549 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.053835 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.053835 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.057576 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.057549 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.063133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.193427 Printed all double excitations greater than 0.050853 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.8719 % Double Excitation Contribution (+/-): 6.1015 % / 76.0266 % ||T1||/||T2|| : 0.4665 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 | 12 | | -0.294074 | | 3 2 | 1 1 | 7 | | 0.294074 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.226629 | | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.800289 | | 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.188633 | | 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.188633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.084550 Printed all double excitations greater than 0.181249 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= 0.286743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285565 7.770615 2 0.287256 7.816623 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= 0.287256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285569 7.770728 2 0.287260 7.816733 Converged root to diff. -0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.058460709979329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2121 % Double Excitation Contribution (+/-): 1.2663 % / 3.5217 % ||T1||/||T2|| : 4.4594 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 | 12 | | 0.678507 | | 3 2 | 1 1 | 7 | | 0.678507 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.057175 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.055552 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.056882 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.051352 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.051352 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.055552 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.056882 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.057175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195153 Printed all double excitations greater than 0.043763 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6896 % Double Excitation Contribution (+/-): 1.3646 % / 4.9458 % ||T1||/||T2|| : 3.8532 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 | 12 | | -0.673504 | | 3 2 | 1 1 | 7 | | 0.673504 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.103578 | | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.062006 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.056953 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.056829 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.052671 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.052671 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.056953 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.056829 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.062006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.193587 Printed all double excitations greater than 0.050241 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.285569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.285555 7.770356 Converged root to diff. 0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.060165026240554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2121 % Double Excitation Contribution (+/-): 1.2663 % / 3.5217 % ||T1||/||T2|| : 4.4594 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 | 12 | | 0.678507 | | 3 2 | 1 1 | 7 | | 0.678507 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.057175 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.055552 | | 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.056882 | | 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.051352 | | 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.051352 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.055552 | | 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.056882 | | 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.057175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.195153 Printed all double excitations greater than 0.043763 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0583030356 Total MP2 energy: -124.3187458949 Total CC2 energy: -124.3286646946 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2782088 | 7.57045 | 61059.770 | 92.57 | | ^1A1 | 2 | 0.2871741 | 7.81440 | 63027.430 | 90.18 | | ^1A1 | 3 | 0.3932372 | 10.70053 | 86305.594 | 95.71 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2655286 | 7.22540 | 58276.780 | 97.26 | | ^3A1 | 2 | 0.2739939 | 7.45575 | 60134.709 | 97.02 | | ^3A1 | 3 | 0.2909177 | 7.91627 | 63849.064 | 99.33 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2179974 | 5.93201 | 47844.905 | 96.18 | | ^1B1 | 2 | 0.4114001 | 11.19477 | 90291.878 | 92.83 | | ^1B1 | 3 | 0.4300215 | 11.70148 | 94378.806 | 93.03 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1112549 | 3.02740 | 24417.629 | 99.60 | | ^3B1 | 2 | 0.3641204 | 9.90822 | 79915.198 | 97.49 | | ^3B1 | 3 | 0.4038884 | 10.99036 | 88643.253 | 97.86 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2179974 | 5.93201 | 47844.905 | 96.18 | | ^1B2 | 2 | 0.4114001 | 11.19477 | 90291.878 | 92.83 | | ^1B2 | 3 | 0.4300215 | 11.70148 | 94378.806 | 93.03 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1112549 | 3.02740 | 24417.629 | 99.60 | | ^3B2 | 2 | 0.3641204 | 9.90822 | 79915.198 | 97.49 | | ^3B2 | 3 | 0.4038884 | 10.99036 | 88643.253 | 97.86 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2782082 | 7.57043 | 61059.639 | 90.37 | | ^1A2 | 2 | 0.2798511 | 7.61514 | 61420.222 | 91.13 | | ^1A2 | 3 | 0.6746804 | 18.35899 | 148075.238 | 89.82 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2739908 | 7.45567 | 60134.026 | 97.02 | | ^3A2 | 2 | 0.2788093 | 7.58679 | 61191.573 | 96.75 | | ^3A2 | 3 | 0.6762228 | 18.40096 | 148413.758 | 96.20 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0504559079 2 ^1A1 -124.0414905910 3 ^1A1 -123.9354274696 1 ^3A1 -124.0631361439 2 ^3A1 -124.0546707991 3 ^3A1 -124.0377469521 1 ^1B1 -124.1106672660 2 ^1B1 -123.9172646248 3 ^1B1 -123.8986432120 1 ^3B1 -124.2174097914 2 ^3B1 -123.9645442579 3 ^3B1 -123.9247763116 1 ^1B2 -124.1106672660 2 ^1B2 -123.9172646248 3 ^1B2 -123.8986432120 1 ^3B2 -124.2174097914 2 ^3B2 -123.9645442579 3 ^3B2 -123.9247763116 1 ^1A2 -124.0504565044 2 ^1A2 -124.0488135692 3 ^1A2 -123.6539842637 1 ^3A2 -124.0546739084 2 ^3A2 -124.0498553697 3 ^3A2 -123.6524418508 Total SCF energy: -124.0583030356 Total RSTAR energy: -124.3286646946 Total CCSD energy: -124.3355565991 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2984535 | 8.12133 | 65502.969 | 92.25 | | ^1A1 | 2 | 0.3284663 | 8.93802 | 72090.023 | 93.24 | | ^1A1 | 3 | 0.4042294 | 10.99964 | 88718.097 | 89.19 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2821711 | 7.67827 | 61929.397 | 97.62 | | ^3A1 | 2 | 0.2930635 | 7.97466 | 64320.013 | 97.49 | | ^3A1 | 3 | 0.2971122 | 8.08483 | 65208.581 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2204169 | 5.99785 | 48375.923 | 94.18 | | ^1B1 | 2 | 0.4130721 | 11.24026 | 90658.840 | 88.39 | | ^1B1 | 3 | 0.4320554 | 11.75683 | 94825.205 | 91.17 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1202959 | 3.27342 | 26401.899 | 99.40 | | ^3B1 | 2 | 0.3698876 | 10.06515 | 81180.942 | 97.07 | | ^3B1 | 3 | 0.4033731 | 10.97634 | 88530.152 | 97.76 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2204169 | 5.99785 | 48375.923 | 94.18 | | ^1B2 | 2 | 0.4130721 | 11.24026 | 90658.840 | 88.39 | | ^1B2 | 3 | 0.4320554 | 11.75683 | 94825.205 | 91.17 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1202959 | 3.27342 | 26401.899 | 99.40 | | ^3B2 | 2 | 0.3698876 | 10.06515 | 81180.942 | 97.07 | | ^3B2 | 3 | 0.4033731 | 10.97634 | 88530.152 | 97.76 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2984507 | 8.12126 | 65502.356 | 90.64 | | ^1A2 | 2 | 0.3015862 | 8.20658 | 66190.523 | 92.84 | | ^1A2 | 3 | 0.4274530 | 11.63159 | 93815.090 | 5.54 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2930667 | 7.97475 | 64320.700 | 97.50 | | ^3A2 | 2 | 0.2969522 | 8.08048 | 65173.476 | 96.64 | | ^3A2 | 3 | 0.3964092 | 10.78684 | 87001.763 | 12.24 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0371031074 2 ^1A1 -124.0070902825 3 ^1A1 -123.9313272029 1 ^3A1 -124.0533855013 2 ^3A1 -124.0424930544 3 ^3A1 -124.0384444400 1 ^1B1 -124.1151396719 2 ^1B1 -123.9224845248 3 ^1B1 -123.9035011704 1 ^3B1 -124.2152606951 2 ^3B1 -123.9656690084 3 ^3B1 -123.9321835440 1 ^1B2 -124.1151396719 2 ^1B2 -123.9224845248 3 ^1B2 -123.9035011704 1 ^3B2 -124.2152606951 2 ^3B2 -123.9656690084 3 ^3B2 -123.9321835440 1 ^1A2 -124.0371059010 2 ^1A2 -124.0339703827 3 ^1A2 -123.9081035918 1 ^3A2 -124.0424899241 2 ^3A2 -124.0386043884 3 ^3A2 -123.9391473939 Total SCF energy: -124.0583030356 Total RSTAR energy: -124.3355565991 Total CC3 energy: -124.3457203725 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2878113 | 7.83174 | 63167.285 | 87.29 | | ^1A1 | 2 | 0.3074655 | 8.36656 | 67480.881 | 85.74 | | ^1A1 | 3 | 0.3891270 | 10.58868 | 85403.494 | 8.42 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2770713 | 7.53949 | 60810.116 | 95.53 | | ^3A1 | 2 | 0.2855814 | 7.77106 | 62677.868 | 95.21 | | ^3A1 | 3 | 0.2915969 | 7.93475 | 63998.116 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2190594 | 5.96091 | 48077.986 | 93.00 | | ^1B1 | 2 | 0.3948483 | 10.74437 | 86659.195 | 72.27 | | ^1B1 | 3 | 0.4241235 | 11.54099 | 93084.343 | 81.49 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1215159 | 3.30662 | 26669.655 | 99.21 | | ^3B1 | 2 | 0.3569852 | 9.71406 | 78349.187 | 90.38 | | ^3B1 | 3 | 0.3971908 | 10.80811 | 87173.306 | 83.13 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2190594 | 5.96091 | 48077.986 | 93.00 | | ^1B2 | 2 | 0.3948483 | 10.74437 | 86659.195 | 72.27 | | ^1B2 | 3 | 0.4241235 | 11.54099 | 93084.343 | 81.49 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1215159 | 3.30662 | 26669.655 | 99.21 | | ^3B2 | 2 | 0.3569852 | 9.71406 | 78349.187 | 90.38 | | ^3B2 | 3 | 0.3971908 | 10.80811 | 87173.306 | 83.13 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2878161 | 7.83188 | 63168.338 | 84.10 | | ^1A2 | 2 | 0.2917376 | 7.93858 | 64029.000 | 86.54 | | ^1A2 | 3 | 0.3891279 | 10.58871 | 85403.702 | 4.83 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2855553 | 7.77036 | 62672.154 | 95.21 | | ^3A2 | 2 | 0.2872597 | 7.81673 | 63046.208 | 93.69 | | ^3A2 | 3 | 0.3468799 | 9.43908 | 76131.341 | 17.87 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.0579090422 2 ^1A1 -124.0382548542 3 ^1A1 -123.9565934207 1 ^3A1 -124.0686490927 2 ^3A1 -124.0601389909 3 ^3A1 -124.0541234960 1 ^1B1 -124.1266609458 2 ^1B1 -123.9508720237 3 ^1B1 -123.9215968951 1 ^3B1 -124.2242044807 2 ^3B1 -123.9887352078 3 ^3B1 -123.9485295618 1 ^1B2 -124.1266609458 2 ^1B2 -123.9508720237 3 ^1B2 -123.9215968951 1 ^3B2 -124.2242044807 2 ^3B2 -123.9887352078 3 ^3B2 -123.9485295618 1 ^1A2 -124.0579042444 2 ^1A2 -124.0539827788 3 ^1A2 -123.9565924686 1 ^3A2 -124.0601650262 2 ^3A2 -124.0584607100 3 ^3A2 -123.9988404574 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 990.001 150.145 Date and time (Linux) : Wed Oct 9 15:41:31 2019 Host name : nazare065.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 16 minutes 30 seconds Total wall time used in DALTON: 2 minutes 30 seconds Date and time (Linux) : Wed Oct 9 15:41:31 2019 Host name : nazare065.cluster