************************************************************************ *************** 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 15:42:18 2019 Host name : nazare070.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ 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 2.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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-pVTZ" 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-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.88051817 Isotope 1 5 : 0.00000000 0.00000000 -1.51948183 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-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f] F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- 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 -1.5194818345 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8805181655 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 : 1.270025 0.000000 Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.270025 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 11.242656 0.000000 1.000000 0.000000 IC 11.242656 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 44951.92 MHz ( 1.499435 cm-1) @ Nuclear repulsion energy : 18.750000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B s 4 5 B pz 7 6 B pz 10 7 B pz 13 8 B dxx 14 9 B dyy 17 10 B dzz 19 11 B dxx 20 12 B dyy 23 13 B dzz 25 14 B fxxz 28 15 B fyyz 33 16 B fzzz 35 17 F s 36 18 F s 37 19 F s 38 20 F s 39 21 F pz 42 22 F pz 45 23 F pz 48 24 F dxx 49 25 F dyy 52 26 F dzz 54 27 F dxx 55 28 F dyy 58 29 F dzz 60 30 F fxxz 63 31 F fyyz 68 32 F fzzz 70 Symmetry B1 ( 2) 33 B px 5 34 B px 8 35 B px 11 36 B dxz 16 37 B dxz 22 38 B fxxx 26 39 B fxyy 29 40 B fxzz 31 41 F px 40 42 F px 43 43 F px 46 44 F dxz 51 45 F dxz 57 46 F fxxx 61 47 F fxyy 64 48 F fxzz 66 Symmetry B2 ( 3) 49 B py 6 50 B py 9 51 B py 12 52 B dyz 18 53 B dyz 24 54 B fxxy 27 55 B fyyy 32 56 B fyzz 34 57 F py 41 58 F py 44 59 F py 47 60 F dyz 53 61 F dyz 59 62 F fxxy 62 63 F fyyy 67 64 F fyzz 69 Symmetry A2 ( 4) 65 B dxy 15 66 B dxy 21 67 B fxyz 30 68 F dxy 50 69 F dxy 56 70 F fxyz 65 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 0.32725432 0.83179745 2.77457765 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 0.66 seconds Total CPU time used in HERMIT: 0.70 seconds Total wall time used in HERMIT: 0.17 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 -26.384734 -7.704324 -1.728805 -0.799965 -0.393984 -0.173288 Huckel EWMO eigenvalues for symmetry : 2 -0.769184 -0.270716 Huckel EWMO eigenvalues for symmetry : 3 -0.769184 -0.270716 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:42:18 2019 Host name : nazare070.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 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 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** 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 -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 ) CPU time used in FORMSUP is 0.21 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -123.977071020 1.78D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.996271 @ MULPOP B 0.47; F -0.47; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.143284554 3.78D-01 -1.66D-01 5 1 1 0 Virial theorem: -V/T = 2.001755 @ MULPOP B 0.13; F -0.13; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -124.154497895 1.34D-01 -1.12D-02 5 1 1 0 Virial theorem: -V/T = 1.999677 @ MULPOP B 0.14; F -0.14; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -124.155887915 5.96D-02 -1.39D-03 5 1 1 0 Virial theorem: -V/T = 2.001529 @ MULPOP B 0.12; F -0.12; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -124.156082591 1.49D-02 -1.95D-04 5 1 1 0 Virial theorem: -V/T = 2.000769 @ MULPOP B 0.13; F -0.13; ----------------------------------------------------------------------------- @ 6 -124.156109129 2.62D-03 -2.65D-05 5 1 1 0 Virial theorem: -V/T = 2.000839 @ MULPOP B 0.13; F -0.13; ----------------------------------------------------------------------------- @ 7 -124.156109839 2.95D-04 -7.10D-07 5 1 1 0 Virial theorem: -V/T = 2.000852 @ MULPOP B 0.13; F -0.13; ----------------------------------------------------------------------------- @ 8 -124.156109855 4.79D-05 -1.58D-08 5 1 1 0 Virial theorem: -V/T = 2.000851 @ MULPOP B 0.13; F -0.13; ----------------------------------------------------------------------------- @ 9 -124.156109855 5.41D-06 -3.99D-10 5 1 1 0 Virial theorem: -V/T = 2.000851 @ MULPOP B 0.13; F -0.13; ----------------------------------------------------------------------------- @ 10 -124.156109855 8.86D-07 -5.14D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -124.156109855167 8.86D-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 -26.37723565 -7.71006220 -1.69609482 -0.85106109 -0.40534048 0.16912526 0.22114744 0.51569718 0.53908481 0.75019675 0.79401858 1.02278166 1.15153166 1.76682288 1.86475542 2.03124579 2.03796500 2.44475457 2.55415571 3.00276045 3.23234372 3.62501817 4.67601572 5.79125624 6.86516156 2 B1 -0.74190830 0.08891189 0.31029221 0.66107360 0.98482497 1.18212377 1.90694282 1.91771054 2.17762052 2.44992790 3.25287656 4.26859078 7.31533247 7.54877341 9.07463591 9.48381055 3 B2 -0.74190830 0.08891189 0.31029221 0.66107360 0.98482497 1.18212377 1.90694282 1.91771054 2.17762052 2.44992790 3.25287656 4.26859078 7.31533247 7.54877341 9.07463591 9.48381055 4 A2 0.53908481 1.76682288 2.03124579 2.55415571 7.41247711 8.89283184 E(LUMO) : 0.08891189 au (symmetry 2) - E(HOMO) : -0.40534048 au (symmetry 1) ------------------------------------------ gap : 0.49425237 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.383 0.077 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.156109855167 @ Nuclear repulsion: 18.750000000000 @ Electronic energy: -142.906109855167 @ Final gradient norm: 0.000000886081 Date and time (Linux) : Wed Oct 9 15:42:18 2019 Host name : nazare070.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s 0.0009 0.9985 -0.0246 0.0241 0.0040 0.0014 -0.0286 2 B :s 0.0032 -0.0027 0.1746 -0.3945 0.7901 -0.0548 0.2752 3 B :s -0.0000 0.0036 -0.0037 -0.0089 -0.0170 -0.5976 0.8993 4 B :s -0.0016 -0.0038 -0.0516 0.1563 0.1895 2.8838 -3.6903 5 B :pz -0.0006 0.0141 0.2217 -0.3930 -0.5542 0.4158 0.0293 6 B :pz 0.0038 -0.0086 -0.0683 0.1165 0.0497 -0.5476 -0.7978 7 B :pz 0.0004 -0.0046 -0.0751 0.1563 0.1062 0.9584 0.9363 8 B :dxx -0.0001 -0.0002 -0.0086 0.0100 0.0063 -0.0759 0.1340 9 B :dyy -0.0001 -0.0002 -0.0086 0.0100 0.0063 -0.0759 0.1340 10 B :dzz 0.0001 0.0020 0.0155 -0.0222 -0.0155 -0.0936 0.0852 11 B :dxx 0.0001 0.0012 -0.0090 0.0056 -0.0025 -0.4527 0.6930 12 B :dyy 0.0001 0.0012 -0.0090 0.0056 -0.0025 -0.4527 0.6930 13 B :dzz 0.0009 0.0016 0.0050 -0.0105 -0.0259 -0.4285 0.6766 14 B :fxxz -0.0002 -0.0001 -0.0015 0.0000 0.0016 0.0430 0.0569 15 B :fyyz -0.0002 -0.0001 -0.0015 0.0000 0.0016 0.0430 0.0569 16 B :fzzz -0.0001 0.0006 0.0049 -0.0064 -0.0009 0.0430 0.0403 17 F :s 0.9947 0.0006 -0.0063 0.0017 -0.0038 -0.0199 -0.0043 18 F :s -0.0182 0.0045 0.9267 0.2346 -0.1046 -0.2768 -0.0857 19 F :s 0.0069 -0.0014 0.0039 -0.0024 -0.0002 0.0932 0.0374 20 F :s -0.0040 -0.0015 -0.0800 0.1600 -0.0069 -0.7826 -0.1980 21 F :pz -0.0021 -0.0041 -0.1031 0.8641 0.2137 -0.0294 0.1289 22 F :pz 0.0009 0.0066 -0.0035 -0.0104 -0.0017 0.0737 -0.1016 23 F :pz 0.0022 0.0012 0.0324 -0.0676 0.0000 -0.0604 -0.0520 24 F :dxx 0.0014 -0.0003 0.0004 0.0016 0.0006 0.0102 0.0044 25 F :dyy 0.0014 -0.0003 0.0004 0.0016 0.0006 0.0102 0.0044 27 F :dxx 0.0030 -0.0005 0.0032 0.0001 0.0012 0.0712 0.0236 28 F :dyy 0.0030 -0.0005 0.0032 0.0001 0.0012 0.0712 0.0236 29 F :dzz 0.0028 -0.0014 0.0109 -0.0160 -0.0014 0.0722 0.0425 Orbital 8 9 10 11 12 13 14 1 B :s 0.1336 0.0000 -0.0262 -0.4836 -0.0527 0.0226 0.0000 2 B :s 0.4295 0.0000 0.1962 -2.8290 -0.5601 0.3044 0.0000 3 B :s -0.2996 0.0000 -1.5883 0.8318 0.6440 0.1308 -0.0000 4 B :s 1.0650 -0.0000 3.7392 -1.1433 -1.3851 0.2993 -0.0000 5 B :pz -0.1254 -0.0000 -0.3040 -0.6208 1.6970 3.0344 -0.0000 6 B :pz -0.9161 0.0000 -2.8191 0.2198 -3.2903 -3.7094 0.0000 7 B :pz 0.9072 0.0000 0.4275 0.6640 -0.5120 -0.0397 0.0000 8 B :dxx -0.0495 0.0249 -0.2246 0.1005 0.0390 0.0426 -0.1045 9 B :dyy -0.0495 -0.0249 -0.2246 0.1005 0.0390 0.0426 0.1045 10 B :dzz -0.0147 -0.0000 -0.2782 0.1475 0.1000 -0.1226 0.0000 11 B :dxx -0.5077 -0.5113 -0.8786 0.8392 0.6553 -0.0949 0.1048 12 B :dyy -0.5077 0.5113 -0.8786 0.8392 0.6553 -0.0949 -0.1048 13 B :dzz 0.3827 0.0000 -2.1330 0.9234 -0.2476 0.3901 0.0000 14 B :fxxz 0.0585 -0.0124 0.0991 -0.0394 0.2577 0.2971 -0.3934 15 B :fyyz 0.0585 0.0124 0.0991 -0.0394 0.2577 0.2971 0.3934 16 B :fzzz 0.1241 -0.0000 0.0211 -0.0086 0.2099 0.2499 -0.0000 17 F :s 0.0128 0.0000 -0.0737 -0.0012 0.0195 -0.0071 0.0000 18 F :s 0.1456 0.0000 0.1138 0.2306 0.1463 0.0751 0.0000 19 F :s 0.0775 -0.0000 0.1053 0.2365 0.1277 0.5931 0.0000 20 F :s -1.3398 -0.0000 2.8990 -1.3245 0.3638 -3.3585 -0.0000 21 F :pz -0.4019 0.0000 -0.0285 -0.2120 -0.1237 0.5243 -0.0000 22 F :pz 0.0491 -0.0000 0.0578 0.3502 -1.1965 0.0871 0.0000 23 F :pz 0.2288 0.0000 -1.6904 -0.6243 1.3673 -0.2861 0.0000 24 F :dxx 0.0062 -0.0027 0.0201 0.0265 0.0058 0.0530 -0.0014 25 F :dyy 0.0062 0.0027 0.0201 0.0265 0.0058 0.0530 0.0014 26 F :dzz 0.0048 0.0000 0.0094 0.0144 0.0137 0.0507 -0.0000 27 F :dxx 0.0642 -0.0093 0.0365 0.1853 0.0856 0.3932 -0.1973 28 F :dyy 0.0642 0.0093 0.0365 0.1853 0.0856 0.3932 0.1973 29 F :dzz 0.0493 0.0000 0.1270 0.1345 0.1471 0.5728 0.0000 30 F :fxxz 0.0023 0.0004 0.0001 -0.0258 0.0837 0.0072 0.0014 31 F :fyyz 0.0023 -0.0004 0.0001 -0.0258 0.0837 0.0072 -0.0014 32 F :fzzz -0.0025 -0.0000 -0.0111 -0.0228 0.0763 -0.0091 -0.0000 Orbital 15 1 B :s 0.1162 2 B :s 0.0701 3 B :s -2.7983 4 B :s 2.6393 5 B :pz 3.0019 6 B :pz -8.3357 7 B :pz -0.9741 8 B :dxx -0.3486 9 B :dyy -0.3486 10 B :dzz -0.5688 11 B :dxx -0.9088 12 B :dyy -0.9088 13 B :dzz -2.5243 14 B :fxxz 0.1680 15 B :fyyz 0.1680 16 B :fzzz 0.1886 17 F :s -0.3958 18 F :s -1.6546 19 F :s -0.9724 20 F :s 12.1172 21 F :pz 0.1499 22 F :pz -0.0912 23 F :pz -3.4338 24 F :dxx -0.0432 25 F :dyy -0.0432 26 F :dzz -0.0667 27 F :dxx -0.8002 28 F :dyy -0.8002 29 F :dzz -0.7137 30 F :fxxz 0.0275 31 F :fyyz 0.0275 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.2380 -0.7118 -0.2806 0.1280 -0.4817 -4.6472 -0.0000 2 B :px 0.0627 0.3657 -1.8204 0.1862 0.4044 7.1916 -0.0000 3 B :px 0.0568 -0.6233 1.3303 0.0538 -0.3782 0.7112 0.0000 4 B :dxz -0.0328 0.0043 -0.0199 -0.0570 -0.0996 -0.0202 0.0000 5 B :dxz -0.0237 -0.0013 0.0644 1.3196 -0.7255 0.3172 -0.0000 6 B :fxxx -0.0004 -0.0287 0.1156 -0.0065 -0.0419 -0.4912 0.2041 7 B :fxyy -0.0004 -0.0287 0.1156 -0.0065 -0.0419 -0.4912 -0.6122 8 B :fxzz -0.0133 -0.0260 0.1227 0.0288 -0.1476 -0.4980 0.0000 9 F :px -0.9205 0.3099 0.1126 -0.2912 -0.2114 0.0342 0.0000 10 F :px -0.0101 -0.0592 0.0082 -0.1575 -1.2583 0.2184 0.0000 11 F :px 0.0029 0.1467 0.0404 -0.4368 2.1180 -0.6202 -0.0000 12 F :dxz 0.0043 0.0024 0.0050 -0.0117 0.0180 -0.0028 -0.0000 13 F :dxz 0.0188 0.0053 0.0265 0.0254 -0.0005 0.0157 0.0000 14 F :fxxx 0.0006 0.0047 -0.0004 0.0112 0.0848 -0.0124 0.0014 15 F :fxyy 0.0006 0.0047 -0.0004 0.0112 0.0848 -0.0124 -0.0041 16 F :fxzz -0.0020 0.0047 -0.0023 0.0106 0.0887 -0.0165 -0.0000 Orbital 8 9 10 11 1 B :px 0.3128 -0.4015 -0.3185 0.1086 2 B :px -0.2237 0.3613 5.5742 -0.0277 3 B :px -0.0149 0.2355 -0.6044 0.1433 4 B :dxz -0.8993 -0.5145 -0.0140 0.7018 5 B :dxz 0.7085 0.7113 0.1830 0.5254 6 B :fxxx 0.0708 -0.1321 -0.8727 -0.0204 7 B :fxyy 0.0708 -0.1321 -0.8727 -0.0204 8 B :fxzz -0.1060 0.7164 -0.7330 0.6726 9 F :px 0.3348 0.0424 0.0591 -0.9162 10 F :px 0.1060 -0.5203 0.0165 1.2079 11 F :px -0.6146 -0.5554 -0.3212 -0.9522 12 F :dxz 0.0151 -0.0269 0.0027 -0.0041 13 F :dxz 0.3720 0.0048 0.0528 1.3273 14 F :fxxx -0.0031 0.0366 0.0010 -0.0954 15 F :fxyy -0.0031 0.0366 0.0010 -0.0954 16 F :fxzz -0.0001 0.0111 0.0043 -0.0926 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.2380 -0.7118 -0.2806 0.1280 -0.4817 -4.6472 -0.0000 2 B :py 0.0627 0.3657 -1.8204 0.1862 0.4044 7.1916 0.0000 3 B :py 0.0568 -0.6233 1.3303 0.0538 -0.3782 0.7112 0.0000 4 B :dyz -0.0328 0.0043 -0.0199 -0.0570 -0.0996 -0.0202 -0.0000 5 B :dyz -0.0237 -0.0013 0.0644 1.3196 -0.7255 0.3172 0.0000 6 B :fxxy -0.0004 -0.0287 0.1156 -0.0065 -0.0419 -0.4912 -0.6122 7 B :fyyy -0.0004 -0.0287 0.1156 -0.0065 -0.0419 -0.4912 0.2041 8 B :fyzz -0.0133 -0.0260 0.1227 0.0288 -0.1476 -0.4980 -0.0000 9 F :py -0.9205 0.3099 0.1126 -0.2912 -0.2114 0.0342 -0.0000 10 F :py -0.0101 -0.0592 0.0082 -0.1575 -1.2583 0.2184 0.0000 11 F :py 0.0029 0.1467 0.0404 -0.4368 2.1180 -0.6202 0.0000 12 F :dyz 0.0043 0.0024 0.0050 -0.0117 0.0180 -0.0028 0.0000 13 F :dyz 0.0188 0.0053 0.0265 0.0254 -0.0005 0.0157 -0.0000 14 F :fxxy 0.0006 0.0047 -0.0004 0.0112 0.0848 -0.0124 -0.0041 15 F :fyyy 0.0006 0.0047 -0.0004 0.0112 0.0848 -0.0124 0.0014 16 F :fyzz -0.0020 0.0047 -0.0023 0.0106 0.0887 -0.0165 0.0000 Orbital 8 9 10 11 1 B :py 0.3128 -0.4015 -0.3185 0.1086 2 B :py -0.2237 0.3613 5.5742 -0.0277 3 B :py -0.0149 0.2355 -0.6044 0.1433 4 B :dyz -0.8993 -0.5145 -0.0140 0.7018 5 B :dyz 0.7085 0.7113 0.1830 0.5254 6 B :fxxy 0.0708 -0.1321 -0.8727 -0.0204 7 B :fyyy 0.0708 -0.1321 -0.8727 -0.0204 8 B :fyzz -0.1060 0.7164 -0.7330 0.6726 9 F :py 0.3348 0.0424 0.0591 -0.9162 10 F :py 0.1060 -0.5203 0.0165 1.2079 11 F :py -0.6146 -0.5554 -0.3212 -0.9522 12 F :dyz 0.0151 -0.0269 0.0027 -0.0041 13 F :dyz 0.3720 0.0048 0.0528 1.3273 14 F :fxxy -0.0031 0.0366 0.0010 -0.0954 15 F :fyyy -0.0031 0.0366 0.0010 -0.0954 16 F :fyzz -0.0001 0.0111 0.0043 -0.0926 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :dxy 0.0498 -0.2090 1.1722 -0.1220 0.0784 0.0236 2 B :dxy -1.0226 0.2096 -0.6009 -0.1097 -0.0033 0.0639 3 B :fxyz -0.0247 -0.7867 -0.2020 -0.6708 0.1536 0.1301 4 F :dxy -0.0055 -0.0029 -0.0017 -0.0065 -0.0956 1.1654 5 F :dxy -0.0186 -0.3946 0.0057 0.9960 -0.0111 -0.6411 6 F :fxyz 0.0008 0.0029 -0.0112 0.0065 1.0082 0.1033 Total CPU time used in SIRIUS : 0.43 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 15:42:18 2019 Host name : nazare070.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster MP2 energy : -124.5080323423766231 Iter. 1: Coupled cluster CC2 energy : -124.5077894661772859 Iter. 2: Coupled cluster CC2 energy : -124.5120948375624295 Iter. 3: Coupled cluster CC2 energy : -124.5136236223102344 Iter. 4: Coupled cluster CC2 energy : -124.5135181121744807 Iter. 5: Coupled cluster CC2 energy : -124.5135160120248514 Iter. 6: Coupled cluster CC2 energy : -124.5135287783008806 Iter. 7: Coupled cluster CC2 energy : -124.5135296718390379 Iter. 8: Coupled cluster CC2 energy : -124.5135293581473377 Iter. 9: Coupled cluster CC2 energy : -124.5135293657701112 CC2 energy converged to within 0.10D-07 is -124.513529365770 Final 2-norm of the CC vector function: 2.46786333D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1561098552 Total MP2 energy: -124.5080323424 Total CC2 energy: -124.5135293658 +--------------------------------------------+ ! 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: 27462 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.136 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3552773860 9.6675894527 2 0.4136882802 11.2570307367 3 0.4387549161 11.9391285966 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.158251979728504 @@ 1 2 -124.099841085533455 @@ 1 3 -124.074774449647080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2177 % Double Excitation Contribution : 2.7823 % ||T1||/||T2|| : 5.9111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.942554 | | 1 1 | 2 5 | 110 | | 0.218677 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.065203 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.053815 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.036181 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.041162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.197198 Printed all double excitations greater than 0.033361 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3608 % Double Excitation Contribution : 2.6392 % ||T1||/||T2|| : 6.0737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | -0.213453 | | 1 1 | 2 5 | 110 | | 0.945899 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.041723 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.075601 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.054827 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.054827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.197343 Printed all double excitations greater than 0.032491 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4688 % Double Excitation Contribution : 5.5312 % ||T1||/||T2|| : 4.1327 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 | 136 | | 0.646595 | | 2 2 | 2 1 | 137 | | 0.223597 | | 3 3 | 1 1 | 151 | | -0.646593 | | 3 3 | 2 1 | 152 | | -0.223608 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.074637 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.055203 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.074636 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.055205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.194390 Printed all double excitations greater than 0.047037 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.136 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3141186074 8.5476021132 2 0.3618043576 9.8451973836 3 0.4133773087 11.2485687698 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.199410758380040 @@ 1 2 -124.151725008165215 @@ 1 3 -124.100152057102193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4182 % Double Excitation Contribution (+/-): 0.1486 % / 0.4332 % ||T1||/||T2|| : 13.0723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.949139 | | 1 1 | 3 5 | 111 | | -0.288276 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.026218 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.024880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199417 Printed all double excitations greater than 0.015255 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6389 % Double Excitation Contribution (+/-): 0.0717 % / 0.2894 % ||T1||/||T2|| : 16.6113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.981685 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.019882 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.012975 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.014199 | | 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | -0.013471 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.012652 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.012651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199639 Printed all double excitations greater than 0.012018 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2187 % Double Excitation Contribution (+/-): 0.8706 % / 0.9106 % ||T1||/||T2|| : 7.4256 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 | 136 | | 0.649303 | | 2 2 | 2 1 | 137 | | 0.231485 | | 3 3 | 1 1 | 151 | | 0.649354 | | 3 3 | 2 1 | 152 | | 0.231522 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.054225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198211 Printed all double excitations greater than 0.026693 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 76 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2399170203 6.5284742166 2 0.4368873168 11.8883086343 3 0.5457997820 14.8519675688 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.273612345517407 @@ 2 2 -124.076642048955364 @@ 2 3 -123.967729583805124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1636 % Double Excitation Contribution : 2.8364 % ||T1||/||T2|| : 5.8528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.943527 | | 2 1 | 2 5 | 62 | | 0.248941 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.052779 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.062462 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.037479 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.045597 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.045597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197143 Printed all double excitations greater than 0.033684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7860 % Double Excitation Contribution : 3.2140 % ||T1||/||T2|| : 5.4876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.259721 | | 2 1 | 2 5 | 62 | | 0.937254 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.059954 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.108044 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.040094 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.044997 | | 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.037174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.196760 Printed all double excitations greater than 0.035855 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6743 % Double Excitation Contribution : 6.3257 % ||T1||/||T2|| : 3.8482 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 | 76 | | -0.212419 | | 2 1 | 1 4 | 46 | | -0.886838 | | 2 1 | 2 4 | 47 | | -0.282894 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | 0.061113 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.090992 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.082093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.193571 Printed all double excitations greater than 0.050302 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 76 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1284603471 3.4955838600 2 0.4198349188 11.4242892807 3 0.5209582372 14.1759947506 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.385069018694040 @@ 2 2 -124.093694446950892 @@ 2 3 -123.992571128539026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6985 % Double Excitation Contribution (+/-): 0.0666 % / 0.2350 % ||T1||/||T2|| : 18.1834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.909638 | | 2 1 | 2 5 | 62 | | 0.404653 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.013390 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.013891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199698 Printed all double excitations greater than 0.010982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4574 % Double Excitation Contribution (+/-): 0.1006 % / 0.4420 % ||T1||/||T2|| : 13.5384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.400715 | | 2 1 | 2 5 | 62 | | 0.904483 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.024164 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.025129 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.018915 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.016184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199457 Printed all double excitations greater than 0.014733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8715 % Double Excitation Contribution (+/-): 0.6637 % / 1.4648 % ||T1||/||T2|| : 6.7809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.913305 | | 2 1 | 2 4 | 47 | | -0.351122 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.040202 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.037537 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.041627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197860 Printed all double excitations greater than 0.029179 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2399170203 6.5284742166 2 0.4368873168 11.8883086343 3 0.5457997820 14.8519675688 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.273612345517407 @@ 3 2 -124.076642048955364 @@ 3 3 -123.967729583805124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1636 % Double Excitation Contribution : 2.8364 % ||T1||/||T2|| : 5.8528 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.943527 | | 3 1 | 2 5 | 62 | | 0.248941 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.052779 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.062462 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.037479 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.045597 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.045597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197143 Printed all double excitations greater than 0.033684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7860 % Double Excitation Contribution : 3.2140 % ||T1||/||T2|| : 5.4876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.259721 | | 3 1 | 2 5 | 62 | | 0.937254 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.059954 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.108044 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.040094 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.044997 | | 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.037174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.196760 Printed all double excitations greater than 0.035855 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6743 % Double Excitation Contribution : 6.3257 % ||T1||/||T2|| : 3.8482 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 | 82 | | -0.212419 | | 3 1 | 1 4 | 46 | | -0.886838 | | 3 1 | 2 4 | 47 | | -0.282894 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | 0.061113 | | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.082093 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.090992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.193571 Printed all double excitations greater than 0.050302 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1284603471 3.4955838600 2 0.4198349188 11.4242892807 3 0.5209582372 14.1759947506 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.385069018694054 @@ 3 2 -124.093694446950877 @@ 3 3 -123.992571128539041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6985 % Double Excitation Contribution (+/-): 0.0666 % / 0.2350 % ||T1||/||T2|| : 18.1834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.909638 | | 3 1 | 2 5 | 62 | | 0.404653 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.013390 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.013891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199698 Printed all double excitations greater than 0.010982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4574 % Double Excitation Contribution (+/-): 0.1006 % / 0.4420 % ||T1||/||T2|| : 13.5384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.400715 | | 3 1 | 2 5 | 62 | | 0.904483 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.016184 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.024164 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.025129 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.018915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.199457 Printed all double excitations greater than 0.014733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8715 % Double Excitation Contribution (+/-): 0.6637 % / 1.4648 % ||T1||/||T2|| : 6.7809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.913305 | | 3 1 | 2 4 | 47 | | -0.351122 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.041627 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.040202 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.037537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197860 Printed all double excitations greater than 0.029179 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4384892270 11.9318988273 2 0.4387542449 11.9391103321 3 0.6311636616 17.1748368948 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.075040138788069 @@ 4 2 -124.074775120855406 @@ 4 3 -123.882365704184338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8821 % Double Excitation Contribution : 6.1179 % ||T1||/||T2|| : 3.9173 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 | 46 | | -0.644140 | | 2 3 | 2 1 | 47 | | -0.222973 | | 3 2 | 1 1 | 31 | | 0.644140 | | 3 2 | 2 1 | 32 | | 0.222973 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.067959 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.067959 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.067959 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.067959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.193786 Printed all double excitations greater than 0.049469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2964 % Double Excitation Contribution : 6.7036 % ||T1||/||T2|| : 3.7306 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 | 46 | | 0.642573 | | 2 3 | 2 1 | 47 | | 0.222204 | | 3 2 | 1 1 | 31 | | 0.642573 | | 3 2 | 2 1 | 32 | | 0.222204 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.070716 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.070716 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.077626 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.077626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.193180 Printed all double excitations greater than 0.051782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1598 % Double Excitation Contribution : 6.8402 % ||T1||/||T2|| : 3.6905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.962369 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.200977 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.057516 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.057516 | | 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.059268 | | 2 1 3 1 | 6 14 1 3 | 51 68 | 15735 | 0.064827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.193039 Printed all double excitations greater than 0.052308 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4266907463 11.6108458371 2 0.4377386983 11.9114759036 3 0.6174659106 16.8021021292 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.086838619445118 @@ 4 2 -124.075790667448771 @@ 4 3 -123.896063455194593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0467 % Double Excitation Contribution (+/-): 0.5319 % / 1.4214 % ||T1||/||T2|| : 7.0849 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 | 46 | | 0.654317 | | 2 3 | 2 1 | 47 | | 0.229514 | | 3 2 | 1 1 | 31 | | 0.654317 | | 3 2 | 2 1 | 32 | | 0.229514 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.029152 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.029152 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.032658 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.032658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198037 Printed all double excitations greater than 0.027952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8105 % Double Excitation Contribution (+/-): 0.5612 % / 1.6283 % ||T1||/||T2|| : 6.6838 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 | 46 | | -0.657822 | | 2 3 | 2 1 | 47 | | -0.226447 | | 3 2 | 1 1 | 31 | | 0.657822 | | 3 2 | 2 1 | 32 | | 0.226447 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.031132 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.031132 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.038209 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.038209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.197798 Printed all double excitations greater than 0.029594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5741 % Double Excitation Contribution (+/-): 0.0707 % / 0.3552 % ||T1||/||T2|| : 15.2898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.994342 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.020917 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.019632 | | 2 1 3 1 | 6 14 1 3 | 51 68 | (-) 15735 | -0.019903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199574 Printed all double excitations greater than 0.013053 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -124.5135293657701112 Iter. 1: Coupled cluster CCSD energy : -124.5107696959098433 Iter. 2: Coupled cluster CCSD energy : -124.5190466003748213 Iter. 3: Coupled cluster CCSD energy : -124.5207382964320288 Iter. 4: Coupled cluster CCSD energy : -124.5202816656406242 Iter. 5: Coupled cluster CCSD energy : -124.5203349297929094 Iter. 6: Coupled cluster CCSD energy : -124.5203072820263799 Iter. 7: Coupled cluster CCSD energy : -124.5203055680849928 Iter. 8: Coupled cluster CCSD energy : -124.5203052202012231 Iter. 9: Coupled cluster CCSD energy : -124.5203052445910714 Iter. 10: Coupled cluster CCSD energy : -124.5203050389278729 Iter. 11: Coupled cluster CCSD energy : -124.5203050487871081 CCSD energy converged to within 0.10D-07 is -124.520305048787 Final 2-norm of the CC vector function: 1.50739855D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1561098552 Total RSTAR energy: -124.5135293658 Total CCSD energy: -124.5203050488 +--------------------------------------------+ ! 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: 27462 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 0.3584736358 9.7545638336 2 0.4087020522 11.1213485692 3 0.4235927859 11.5265460469 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.161831412961263 @@ 1 2 -124.111602996609392 @@ 1 3 -124.096712262843965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3574 % Double Excitation Contribution : 4.6426 % ||T1||/||T2|| : 4.5321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.935376 | | 1 1 | 2 5 | 110 | | 0.223139 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.083272 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.063017 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.076276 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.053526 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.045295 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.045294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.195302 Printed all double excitations greater than 0.043093 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8058 % Double Excitation Contribution : 9.1942 % ||T1||/||T2|| : 3.1427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | -0.223749 | | 1 1 | 2 5 | 110 | | 0.907263 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.062772 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.098341 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.064814 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.147138 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.064814 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.147138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.190584 Printed all double excitations greater than 0.060644 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.2601 % Double Excitation Contribution : 41.7399 % ||T1||/||T2|| : 1.1814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 112 | | 0.249195 | | 2 2 | 1 1 | 136 | | 0.476130 | | 2 2 | 2 1 | 137 | | 0.171791 | | 3 3 | 1 1 | 151 | | -0.476130 | | 3 3 | 2 1 | 152 | | -0.171791 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.320984 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.283950 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.320984 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.283950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.152657 Printed all double excitations greater than 0.129213 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 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 0.3197810309 8.7016844956 2 0.3685520978 10.0288127334 3 0.4178833262 11.3711837442 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.200524017861540 @@ 1 2 -124.151752951031028 @@ 1 3 -124.102421722587280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0222 % Double Excitation Contribution (+/-): 0.1726 % / 0.8052 % ||T1||/||T2|| : 10.0633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.949077 | | 1 1 | 3 5 | 111 | | -0.283214 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.033490 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.037496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199020 Printed all double excitations greater than 0.019777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2729 % Double Excitation Contribution (+/-): 0.0701 % / 0.6570 % ||T1||/||T2|| : 11.6848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.979987 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.030573 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.026178 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.019597 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.028638 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.028638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199272 Printed all double excitations greater than 0.017054 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1574 % Double Excitation Contribution (+/-): 0.7280 % / 1.1145 % ||T1||/||T2|| : 7.2987 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 | 136 | | 0.645551 | | 2 2 | 2 1 | 137 | | 0.236432 | | 3 3 | 1 1 | 151 | | 0.645597 | | 3 3 | 2 1 | 152 | | 0.236449 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.039460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198149 Printed all double excitations greater than 0.027148 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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 0.2401693936 6.5353416438 2 0.4338682185 11.8061547904 3 0.5552847035 15.1100654131 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.280135655221500 @@ 2 2 -124.086436830276668 @@ 2 3 -123.965020345276315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8591 % Double Excitation Contribution : 5.1409 % ||T1||/||T2|| : 4.2956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.930923 | | 2 1 | 2 5 | 62 | | 0.252145 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.085296 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.104116 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.050567 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.062678 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.062678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.194791 Printed all double excitations greater than 0.045347 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1611 % Double Excitation Contribution : 8.8389 % ||T1||/||T2|| : 3.2115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.251104 | | 2 1 | 2 5 | 62 | | 0.908534 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.076317 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.220335 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.074390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.190957 Printed all double excitations greater than 0.059461 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1109 % Double Excitation Contribution : 9.8891 % ||T1||/||T2|| : 3.0186 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 | 76 | | -0.327665 | | 2 1 | 1 4 | 46 | | -0.831559 | | 2 1 | 2 4 | 47 | | -0.278582 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.125066 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.082770 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.096305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.189854 Printed all double excitations greater than 0.062894 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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 0.1345319628 3.6608009284 2 0.4237035201 11.5295592772 3 0.5304259868 14.4336253216 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.385773085982862 @@ 2 2 -124.096601528663555 @@ 2 3 -123.989879061993889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4973 % Double Excitation Contribution (+/-): 0.0695 % / 0.4332 % ||T1||/||T2|| : 14.0685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.908727 | | 2 1 | 2 5 | 62 | | 0.404324 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.023746 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.017927 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199497 Printed all double excitations greater than 0.014180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9351 % Double Excitation Contribution (+/-): 0.1143 % / 0.9506 % ||T1||/||T2|| : 9.6385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.398718 | | 2 1 | 2 5 | 62 | | 0.903453 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.022111 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.042040 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.037735 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.036077 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.026931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198932 Printed all double excitations greater than 0.020639 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7694 % Double Excitation Contribution (+/-): 0.5210 % / 1.7096 % ||T1||/||T2|| : 6.6205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.906359 | | 2 1 | 2 4 | 47 | | -0.360824 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 20 5 2 | 71 47 | (-) 5039 | 0.008927 | | 2 1 1 1 | 1 21 2 2 | 16 48 | (-) 5092 | -0.008237 | | 2 1 1 1 | 4 21 2 2 | 19 48 | (-) 5095 | -0.005984 | | 2 1 1 1 | 1 21 3 2 | 31 48 | (-) 5107 | -0.008300 | | 2 1 1 1 | 4 21 3 2 | 34 48 | (-) 5110 | -0.005978 | | 2 1 1 1 | 13 16 2 3 | 28 70 | (-) 7480 | -0.008716 | | 2 1 1 1 | 2 16 3 3 | 32 70 | (+) 7484 | -0.008096 | | 2 1 1 1 | 2 16 3 3 | 32 70 | (-) 7484 | 0.009999 | | 2 1 1 1 | 3 16 3 3 | 33 70 | (+) 7485 | -0.009345 | | 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | -0.008438 | | 2 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | -0.021078 | | 2 1 1 1 | 1 16 5 3 | 61 70 | (-) 7513 | -0.014902 | | 2 1 1 1 | 2 16 5 3 | 62 70 | (-) 7514 | 0.021552 | | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.029533 | | 2 1 1 1 | 2 17 1 3 | 2 71 | (-) 7562 | -0.012754 | | 2 1 1 1 | 3 17 1 3 | 3 71 | (+) 7563 | -0.013737 | | 2 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.018430 | | 2 1 1 1 | 4 17 1 3 | 4 71 | (+) 7564 | -0.014897 | | 2 1 1 1 | 4 17 1 3 | 4 71 | (-) 7564 | 0.016829 | | 2 1 1 1 | 7 17 1 3 | 7 71 | (+) 7567 | 0.006780 | | 2 1 1 1 | 7 17 1 3 | 7 71 | (-) 7567 | -0.007558 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.024926 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.029446 | | 2 1 1 1 | 2 17 2 3 | 17 71 | (+) 7577 | 0.010645 | | 2 1 1 1 | 2 17 2 3 | 17 71 | (-) 7577 | -0.011934 | | 2 1 1 1 | 3 17 2 3 | 18 71 | (+) 7578 | -0.014207 | | 2 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.017877 | | 2 1 1 1 | 4 17 2 3 | 19 71 | (+) 7579 | -0.014087 | | 2 1 1 1 | 4 17 2 3 | 19 71 | (-) 7579 | 0.017072 | | 2 1 1 1 | 7 17 2 3 | 22 71 | (-) 7582 | -0.007482 | | 2 1 1 1 | 6 18 1 3 | 6 72 | (-) 7674 | -0.008263 | | 2 1 1 1 | 11 18 1 3 | 11 72 | (-) 7679 | 0.009950 | | 2 1 1 1 | 1 18 3 3 | 31 72 | (-) 7699 | 0.018255 | | 2 1 1 1 | 2 18 3 3 | 32 72 | (-) 7700 | -0.015352 | | 2 1 1 1 | 3 18 3 3 | 33 72 | (-) 7701 | -0.010388 | | 2 1 1 1 | 4 18 3 3 | 34 72 | (-) 7702 | 0.006699 | | 2 1 1 1 | 5 18 3 3 | 35 72 | (-) 7703 | -0.011258 | | 2 1 1 1 | 13 18 4 3 | 58 72 | (-) 7726 | -0.014435 | | 2 1 1 1 | 14 18 4 3 | 59 72 | (-) 7727 | -0.009717 | | 2 1 1 1 | 15 18 4 3 | 60 72 | (-) 7728 | 0.008071 | | 2 1 1 1 | 13 18 5 3 | 73 72 | (+) 7741 | 0.010356 | | 2 1 1 1 | 13 18 5 3 | 73 72 | (-) 7741 | -0.012799 | | 2 1 1 1 | 14 18 5 3 | 74 72 | (+) 7742 | 0.006836 | | 2 1 1 1 | 14 18 5 3 | 74 72 | (-) 7742 | -0.008047 | | 2 1 1 1 | 15 18 5 3 | 75 72 | (-) 7743 | 0.007472 | | 2 1 1 1 | 1 12 4 4 | 46 93 | (+) 9982 | 0.024985 | | 2 1 1 1 | 2 12 4 4 | 47 93 | (-) 9983 | 0.012719 | | 2 1 1 1 | 3 12 4 4 | 48 93 | (+) 9984 | -0.023998 | | 2 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.022617 | | 2 1 1 1 | 4 12 4 4 | 49 93 | (+) 9985 | -0.007435 | | 2 1 1 1 | 4 12 4 4 | 49 93 | (-) 9985 | -0.020866 | | 2 1 1 1 | 5 12 4 4 | 50 93 | (+) 9986 | -0.009571 | | 2 1 1 1 | 6 12 4 4 | 51 93 | (+) 9987 | -0.008344 | | 2 1 1 1 | 6 12 4 4 | 51 93 | (-) 9987 | -0.007662 | | 2 1 1 1 | 7 12 4 4 | 52 93 | (+) 9988 | -0.007043 | | 2 1 1 1 | 8 12 4 4 | 53 93 | (-) 9989 | 0.008074 | | 2 1 1 1 | 11 12 4 4 | 56 93 | (-) 9992 | -0.007130 | | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.021389 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.008183 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.014066 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.013459 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.027653 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.013335 | | 2 1 1 1 | 9 13 1 4 | 9 94 | (-) 10053 | 0.006692 | | 2 1 1 1 | 5 14 1 4 | 5 95 | (-) 10157 | -0.006167 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.008279 | | 2 1 1 1 | 4 14 5 4 | 64 95 | (-) 10216 | -0.009370 | | 1 1 2 1 | 4 20 1 2 | 79 47 | (-) 5047 | 0.006582 | | 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | 0.024940 | | 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.022818 | | 1 1 2 1 | 10 16 1 3 | 85 70 | (-) 7537 | 0.012700 | | 1 1 2 1 | 11 16 1 3 | 86 70 | (-) 7538 | -0.013750 | | 1 1 2 1 | 12 16 1 3 | 87 70 | (-) 7539 | -0.010275 | | 1 1 2 1 | 13 16 1 3 | 88 70 | (-) 7540 | -0.013047 | | 1 1 2 1 | 14 16 1 3 | 89 70 | (-) 7541 | 0.008266 | | 1 1 2 1 | 15 19 1 3 | 90 73 | (-) 7866 | -0.006397 | | 1 1 2 1 | 20 22 1 3 | 95 76 | (-) 8195 | -0.007499 | | 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | -0.007315 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | -0.007131 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.006497 | | 1 1 2 1 | 27 12 1 4 | 102 93 | (-) 10038 | 0.006935 | | 4 1 3 1 | 1 13 1 4 | 103 94 | (+) 10147 | 0.014968 | | 4 1 3 1 | 2 13 1 4 | 104 94 | (+) 10148 | -0.007202 | | 4 1 3 1 | 2 13 1 4 | 104 94 | (-) 10148 | 0.011717 | | 4 1 3 1 | 3 13 1 4 | 105 94 | (+) 10149 | -0.011719 | | 4 1 3 1 | 3 13 1 4 | 105 94 | (-) 10149 | -0.009812 | | 4 1 3 1 | 4 13 1 4 | 106 94 | (-) 10150 | -0.011610 | | 4 1 3 1 | 5 13 1 4 | 107 94 | (+) 10151 | -0.008067 | | 4 1 3 1 | 6 13 1 4 | 108 94 | (-) 10152 | -0.006140 | | 4 3 1 1 | 1 4 5 3 | 25 34 | (-) 19825 | 0.020866 | | 4 3 1 1 | 2 4 5 3 | 26 34 | (-) 19826 | 0.011610 | | 4 3 1 1 | 1 8 1 3 | 1 38 | (-) 20041 | -0.007130 | | 4 3 1 1 | 2 8 1 3 | 2 38 | (-) 20042 | -0.006167 | | 2 3 3 1 | 13 14 1 3 | 58 44 | (+) 20458 | 0.007435 | | 2 3 3 1 | 13 14 1 3 | 58 44 | (-) 20458 | -0.012700 | | 2 3 3 1 | 14 14 1 3 | 59 44 | (-) 20459 | -0.006699 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.021469 | | 4 1 1 3 | 2 2 1 1 | 2 83 | (-) 22742 | -0.012139 | | 2 1 3 3 | 4 3 1 1 | 49 84 | (-) 22849 | -0.007552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197757 Printed all double excitations greater than 0.005974 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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 0.2401693936 6.5353416438 2 0.4338682185 11.8061547904 3 0.5552847035 15.1100654131 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.280135655221500 @@ 3 2 -124.086436830276668 @@ 3 3 -123.965020345276315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8591 % Double Excitation Contribution : 5.1409 % ||T1||/||T2|| : 4.2956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.930923 | | 3 1 | 2 5 | 62 | | 0.252145 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.085296 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.104116 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.050567 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.062678 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.062678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.194791 Printed all double excitations greater than 0.045347 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1611 % Double Excitation Contribution : 8.8389 % ||T1||/||T2|| : 3.2115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.251104 | | 3 1 | 2 5 | 62 | | 0.908534 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.076317 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.220335 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.074390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.190957 Printed all double excitations greater than 0.059461 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1109 % Double Excitation Contribution : 9.8891 % ||T1||/||T2|| : 3.0186 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 | 82 | | -0.327665 | | 3 1 | 1 4 | 46 | | -0.831559 | | 3 1 | 2 4 | 47 | | -0.278582 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.125066 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.096305 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.082770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.189854 Printed all double excitations greater than 0.062894 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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 0.1345319628 3.6608009284 2 0.4237035201 11.5295592772 3 0.5304259868 14.4336253216 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.385773085982862 @@ 3 2 -124.096601528663555 @@ 3 3 -123.989879061993889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4973 % Double Excitation Contribution (+/-): 0.0695 % / 0.4332 % ||T1||/||T2|| : 14.0685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.908727 | | 3 1 | 2 5 | 62 | | 0.404324 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.023746 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.017927 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199497 Printed all double excitations greater than 0.014180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9351 % Double Excitation Contribution (+/-): 0.1143 % / 0.9506 % ||T1||/||T2|| : 9.6385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.398718 | | 3 1 | 2 5 | 62 | | 0.903453 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.022111 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.026931 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.042040 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.037735 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.036077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198932 Printed all double excitations greater than 0.020639 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7694 % Double Excitation Contribution (+/-): 0.5210 % / 1.7096 % ||T1||/||T2|| : 6.6205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.906359 | | 3 1 | 2 4 | 47 | | -0.360824 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 20 5 2 | 71 47 | (-) 5039 | 0.008927 | | 3 1 1 1 | 1 21 2 2 | 16 48 | (-) 5092 | -0.008300 | | 3 1 1 1 | 4 21 2 2 | 19 48 | (-) 5095 | -0.005978 | | 3 1 1 1 | 1 21 3 2 | 31 48 | (-) 5107 | -0.008237 | | 3 1 1 1 | 4 21 3 2 | 34 48 | (-) 5110 | -0.005984 | | 3 1 1 1 | 13 16 2 3 | 28 70 | (-) 7480 | -0.008716 | | 3 1 1 1 | 2 16 3 3 | 32 70 | (+) 7484 | -0.008096 | | 3 1 1 1 | 2 16 3 3 | 32 70 | (-) 7484 | 0.009999 | | 3 1 1 1 | 3 16 3 3 | 33 70 | (+) 7485 | -0.009345 | | 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | -0.008438 | | 3 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | -0.021078 | | 3 1 1 1 | 1 16 5 3 | 61 70 | (-) 7513 | -0.014902 | | 3 1 1 1 | 2 16 5 3 | 62 70 | (-) 7514 | 0.021552 | | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.029446 | | 3 1 1 1 | 2 17 1 3 | 2 71 | (-) 7562 | -0.011934 | | 3 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.017877 | | 3 1 1 1 | 4 17 1 3 | 4 71 | (-) 7564 | 0.017072 | | 3 1 1 1 | 7 17 1 3 | 7 71 | (-) 7567 | -0.007482 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.029533 | | 3 1 1 1 | 2 17 2 3 | 17 71 | (-) 7577 | -0.012754 | | 3 1 1 1 | 3 17 2 3 | 18 71 | (+) 7578 | -0.013737 | | 3 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.018430 | | 3 1 1 1 | 4 17 2 3 | 19 71 | (+) 7579 | -0.014897 | | 3 1 1 1 | 4 17 2 3 | 19 71 | (-) 7579 | 0.016829 | | 3 1 1 1 | 7 17 2 3 | 22 71 | (+) 7582 | 0.006780 | | 3 1 1 1 | 7 17 2 3 | 22 71 | (-) 7582 | -0.007558 | | 3 1 1 1 | 6 18 1 3 | 6 72 | (-) 7674 | -0.008263 | | 3 1 1 1 | 11 18 1 3 | 11 72 | (-) 7679 | 0.009950 | | 3 1 1 1 | 1 18 3 3 | 31 72 | (-) 7699 | 0.018255 | | 3 1 1 1 | 2 18 3 3 | 32 72 | (-) 7700 | -0.015352 | | 3 1 1 1 | 3 18 3 3 | 33 72 | (-) 7701 | -0.010388 | | 3 1 1 1 | 4 18 3 3 | 34 72 | (-) 7702 | -0.006699 | | 3 1 1 1 | 5 18 3 3 | 35 72 | (-) 7703 | -0.011258 | | 3 1 1 1 | 13 18 4 3 | 58 72 | (-) 7726 | -0.012799 | | 3 1 1 1 | 14 18 4 3 | 59 72 | (-) 7727 | -0.008047 | | 3 1 1 1 | 15 18 4 3 | 60 72 | (-) 7728 | 0.007472 | | 3 1 1 1 | 13 18 5 3 | 73 72 | (-) 7741 | -0.014435 | | 3 1 1 1 | 14 18 5 3 | 74 72 | (-) 7742 | -0.009717 | | 3 1 1 1 | 15 18 5 3 | 75 72 | (-) 7743 | 0.008071 | | 3 1 1 1 | 1 12 4 4 | 46 93 | (+) 9982 | 0.024985 | | 3 1 1 1 | 2 12 4 4 | 47 93 | (-) 9983 | 0.012719 | | 3 1 1 1 | 3 12 4 4 | 48 93 | (+) 9984 | -0.023998 | | 3 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.022617 | | 3 1 1 1 | 4 12 4 4 | 49 93 | (+) 9985 | 0.007435 | | 3 1 1 1 | 4 12 4 4 | 49 93 | (-) 9985 | 0.020866 | | 3 1 1 1 | 5 12 4 4 | 50 93 | (+) 9986 | -0.009571 | | 3 1 1 1 | 6 12 4 4 | 51 93 | (+) 9987 | -0.008344 | | 3 1 1 1 | 6 12 4 4 | 51 93 | (-) 9987 | -0.007662 | | 3 1 1 1 | 7 12 4 4 | 52 93 | (+) 9988 | -0.007043 | | 3 1 1 1 | 8 12 4 4 | 53 93 | (-) 9989 | 0.008074 | | 3 1 1 1 | 11 12 4 4 | 56 93 | (-) 9992 | 0.007130 | | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.021389 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.008183 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.014066 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.007131 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.006497 | | 3 1 1 1 | 9 13 1 4 | 9 94 | (-) 10053 | 0.006935 | | 3 1 1 1 | 5 14 1 4 | 5 95 | (-) 10157 | 0.006167 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.008279 | | 3 1 1 1 | 4 14 4 4 | 49 95 | (-) 10201 | -0.009370 | | 4 1 2 1 | 4 20 1 2 | 79 47 | (-) 5047 | 0.006582 | | 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | -0.007315 | | 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | 0.024940 | | 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.022818 | | 1 1 3 1 | 4 16 1 3 | 85 70 | (-) 7537 | -0.012700 | | 1 1 3 1 | 5 16 1 3 | 86 70 | (-) 7538 | -0.013750 | | 1 1 3 1 | 6 16 1 3 | 87 70 | (-) 7539 | -0.010275 | | 1 1 3 1 | 7 16 1 3 | 88 70 | (-) 7540 | -0.013047 | | 1 1 3 1 | 8 16 1 3 | 89 70 | (-) 7541 | 0.008266 | | 1 1 3 1 | 9 19 1 3 | 90 73 | (-) 7866 | -0.006397 | | 1 1 3 1 | 14 22 1 3 | 95 76 | (-) 8195 | -0.007499 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.027653 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.013335 | | 1 1 3 1 | 21 12 1 4 | 102 93 | (-) 10038 | 0.006692 | | 1 1 3 1 | 22 13 1 4 | 103 94 | (+) 10147 | 0.014968 | | 1 1 3 1 | 23 13 1 4 | 104 94 | (+) 10148 | -0.007202 | | 1 1 3 1 | 23 13 1 4 | 104 94 | (-) 10148 | 0.011717 | | 1 1 3 1 | 24 13 1 4 | 105 94 | (+) 10149 | -0.011719 | | 1 1 3 1 | 24 13 1 4 | 105 94 | (-) 10149 | -0.009812 | | 1 1 3 1 | 25 13 1 4 | 106 94 | (-) 10150 | 0.011610 | | 1 1 3 1 | 26 13 1 4 | 107 94 | (+) 10151 | -0.008067 | | 1 1 3 1 | 27 13 1 4 | 108 94 | (-) 10152 | -0.006140 | | 4 2 1 1 | 1 4 5 3 | 25 34 | (-) 19825 | 0.020866 | | 4 2 1 1 | 2 4 5 3 | 26 34 | (-) 19826 | 0.011610 | | 4 2 1 1 | 1 8 1 3 | 1 38 | (-) 20041 | -0.007130 | | 4 2 1 1 | 2 8 1 3 | 2 38 | (-) 20042 | -0.006167 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.013459 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.021469 | | 4 2 1 1 | 2 11 1 4 | 2 56 | (-) 21122 | -0.012139 | | 3 2 2 1 | 4 12 1 4 | 34 57 | (+) 21214 | -0.010356 | | 3 2 2 1 | 5 12 1 4 | 35 57 | (+) 21215 | -0.006836 | | 2 2 3 1 | 13 14 1 3 | 58 44 | (+) 20458 | 0.007435 | | 2 2 3 1 | 13 14 1 3 | 58 44 | (-) 20458 | -0.012700 | | 2 2 3 1 | 14 14 1 3 | 59 44 | (-) 20459 | -0.006699 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.024926 | | 2 2 3 1 | 2 10 1 4 | 47 55 | (+) 21107 | -0.010645 | | 2 2 3 1 | 3 10 1 4 | 48 55 | (+) 21108 | 0.014207 | | 2 2 3 1 | 4 10 1 4 | 49 55 | (+) 21109 | 0.014087 | | 2 2 3 1 | 4 12 1 4 | 49 57 | (-) 21229 | -0.007552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197757 Printed all double excitations greater than 0.005974 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 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 0.4235920664 11.5265264673 2 0.4470538801 12.1649548953 3 0.4698630548 12.7856241109 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.096712982380680 @@ 4 2 -124.073251168638691 @@ 4 3 -124.050441993961229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.0060 % Double Excitation Contribution : 51.9940 % ||T1||/||T2|| : 0.9609 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 | 46 | | 0.432211 | | 2 3 | 2 1 | 47 | | 0.155927 | | 3 2 | 1 1 | 31 | | 0.432211 | | 3 2 | 2 1 | 32 | | 0.155927 | | 4 1 | 1 5 | 25 | | 0.226202 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.582732 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.257751 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.257751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.138573 Printed all double excitations greater than 0.144214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7458 % Double Excitation Contribution : 6.2542 % ||T1||/||T2|| : 3.8716 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 | 46 | | -0.640630 | | 2 3 | 2 1 | 47 | | -0.228047 | | 3 2 | 1 1 | 31 | | 0.640630 | | 3 2 | 2 1 | 32 | | 0.228047 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.054604 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.054604 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.054604 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.054604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.193645 Printed all double excitations greater than 0.050017 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.0979 % Double Excitation Contribution : 46.9021 % ||T1||/||T2|| : 1.0640 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 | 46 | | 0.450953 | | 2 3 | 2 1 | 47 | | 0.158178 | | 3 2 | 1 1 | 31 | | 0.450953 | | 3 2 | 2 1 | 32 | | 0.158178 | | 4 1 | 1 5 | 25 | | -0.258436 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.553535 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.239203 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.239203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.145737 Printed all double excitations greater than 0.136970 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 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 0.4172310048 11.3534331769 2 0.4333515323 11.7920950444 3 0.4653298994 12.6622706762 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.103074043951423 @@ 4 2 -124.086953516450578 @@ 4 3 -124.054975149416251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.7221 % Double Excitation Contribution (+/-): 0.7077 % / 29.5702 % ||T1||/||T2|| : 1.5175 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 | 46 | | -0.552414 | | 2 3 | 2 1 | 47 | | -0.198325 | | 3 2 | 1 1 | 31 | | 0.552414 | | 3 2 | 2 1 | 32 | | 0.198325 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.438748 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.200542 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.200542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.166999 Printed all double excitations greater than 0.110051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0286 % Double Excitation Contribution (+/-): 0.4806 % / 1.4908 % ||T1||/||T2|| : 7.0516 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 | 46 | | 0.650856 | | 2 3 | 2 1 | 47 | | 0.234883 | | 3 2 | 1 1 | 31 | | 0.650856 | | 3 2 | 2 1 | 32 | | 0.234883 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.006783 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.006783 | | 4 2 2 1 | 2 1 1 5 | 77 61 | (-) 6557 | -0.006709 | | 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | 0.011087 | | 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | -0.014520 | | 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | -0.007227 | | 4 2 2 1 | 4 2 1 5 | 79 62 | (-) 6667 | -0.007801 | | 1 2 3 1 | 8 1 1 3 | 89 31 | (-) 3329 | 0.005813 | | 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | 0.005644 | | 1 2 3 1 | 25 1 1 3 | 106 31 | (-) 3346 | -0.006162 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | 0.015454 | | 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.008058 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | -0.015454 | | 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.008058 | | 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | -0.005644 | | 3 1 1 2 | 1 4 3 1 | 31 79 | (-) 8455 | 0.006162 | | 3 1 1 2 | 1 8 5 1 | 61 83 | (-) 8917 | 0.006709 | | 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | 0.007227 | | 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | -0.011087 | | 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.014520 | | 3 1 1 2 | 2 10 5 1 | 62 85 | (-) 9134 | -0.007801 | | 3 1 1 2 | 1 20 3 1 | 31 95 | (-) 10183 | 0.005813 | | 4 1 1 1 | 4 15 3 3 | 16 69 | (-) 15760 | 0.007009 | | 4 1 1 1 | 1 3 5 4 | 25 84 | (-) 16669 | 0.006490 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | -0.008339 | | 4 1 1 1 | 6 3 5 4 | 30 84 | (-) 16674 | -0.007010 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.020552 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.020502 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | -0.021278 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | 0.015646 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.010583 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | -0.007872 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | 0.011369 | | 4 1 1 1 | 6 4 4 4 | 24 85 | (+) 16728 | -0.005657 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | -0.006509 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.008859 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.021273 | | 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | 0.009582 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | 0.009770 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | -0.013222 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.010935 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.013346 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | 0.011217 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | -0.013477 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (+) 16889 | -0.005690 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | 0.011696 | | 4 1 1 1 | 6 7 1 4 | 6 88 | (+) 16890 | -0.009167 | | 4 1 1 1 | 6 7 1 4 | 6 88 | (-) 16890 | 0.006277 | | 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | 0.008256 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.010404 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.014308 | | 4 1 1 1 | 1 18 3 5 | 13 126 | (+) 19177 | -0.007193 | | 4 1 1 1 | 1 18 3 5 | 13 126 | (-) 19177 | 0.009365 | | 4 1 1 1 | 2 18 3 5 | 14 126 | (+) 19178 | 0.009789 | | 4 1 1 1 | 2 18 3 5 | 14 126 | (-) 19178 | -0.011984 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.021273 | | 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | 0.009582 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | -0.013222 | | 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.013346 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.026561 | | 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | 0.010910 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | -0.016286 | | 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.018259 | | 4 1 1 1 | 4 19 4 5 | 22 127 | (-) 19246 | 0.006152 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | 0.011217 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | -0.013477 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (+) 19364 | -0.005690 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | 0.011696 | | 4 1 1 1 | 3 21 4 5 | 21 129 | (+) 19365 | -0.009167 | | 4 1 1 1 | 3 21 4 5 | 21 129 | (-) 19365 | 0.006277 | | 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | 0.008256 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.009520 | | 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | -0.005837 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.010935 | | 3 1 2 1 | 1 15 1 3 | 31 69 | (-) 15775 | 0.007009 | | 3 1 2 1 | 9 6 1 4 | 39 87 | (-) 16863 | 0.006104 | | 3 1 2 1 | 14 6 1 4 | 44 87 | (-) 16868 | -0.005794 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.009520 | | 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | -0.005837 | | 3 1 2 1 | 10 17 1 5 | 40 125 | (-) 19144 | 0.006490 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | -0.008339 | | 3 1 2 1 | 15 17 1 5 | 45 125 | (-) 19149 | -0.007010 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.020552 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.020502 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | -0.021278 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | 0.015646 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | -0.010583 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | -0.007872 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | 0.011369 | | 3 1 2 1 | 9 18 1 5 | 39 126 | (+) 19203 | -0.005657 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.006509 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.008859 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | -0.009770 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.010404 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.014308 | | 2 1 3 1 | 13 3 1 4 | 58 84 | (+) 16702 | -0.007193 | | 2 1 3 1 | 13 3 1 4 | 58 84 | (-) 16702 | 0.009365 | | 2 1 3 1 | 14 3 1 4 | 59 84 | (+) 16703 | 0.009789 | | 2 1 3 1 | 14 3 1 4 | 59 84 | (-) 16703 | -0.011984 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.026561 | | 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | 0.010910 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | -0.016286 | | 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.018259 | | 2 1 3 1 | 7 4 1 4 | 52 85 | (-) 16756 | 0.006152 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.008346 | | 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | 0.006059 | | 2 1 3 1 | 9 20 1 5 | 54 128 | (-) 19338 | 0.006104 | | 2 1 3 1 | 14 20 1 5 | 59 128 | (-) 19343 | -0.005794 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.008346 | | 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | 0.006059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198019 Printed all double excitations greater than 0.005616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.0145 % Double Excitation Contribution (+/-): 0.5256 % / 16.4599 % ||T1||/||T2|| : 2.2107 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 | 46 | | -0.602802 | | 2 3 | 2 1 | 47 | | -0.212419 | | 3 2 | 1 1 | 31 | | 0.602802 | | 3 2 | 2 1 | 32 | | 0.212419 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.319812 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.143964 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.143964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.182225 Printed all double excitations greater than 0.082427 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -124.5203050487871081 Iter. 1: Coupled cluster CC3 energy : -124.5325603625804405 Iter. 2: Coupled cluster CC3 energy : -124.5321318240957424 Iter. 3: Coupled cluster CC3 energy : -124.5327047339298900 Iter. 4: Coupled cluster CC3 energy : -124.5328737219880111 Iter. 5: Coupled cluster CC3 energy : -124.5328547720004195 Iter. 6: Coupled cluster CC3 energy : -124.5328529123205641 Iter. 7: Coupled cluster CC3 energy : -124.5328541005119831 Iter. 8: Coupled cluster CC3 energy : -124.5328537161450697 Iter. 9: Coupled cluster CC3 energy : -124.5328537267413651 Iter. 10: Coupled cluster CC3 energy : -124.5328537224694543 CC3 energy converged to within 0.10D-07 is -124.532853722469 Final 2-norm of the CC vector function: 7.55920074D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1561098552 Total RSTAR energy: -124.5203050488 Total CC3 energy: -124.5328537225 +--------------------------------------------+ ! 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: 27462 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= 0.423593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3511557951 9.5554352568 2 0.4005252855 10.8988474305 3 0.4032142888 10.9720189314 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.181697927413524 @@ 1 2 -124.132328436935850 @@ 1 3 -124.129639433674271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1906 % Double Excitation Contribution : 5.8094 % ||T1||/||T2|| : 4.0266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.933211 | | 1 1 | 2 5 | 110 | | 0.209837 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.091262 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.065567 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.078509 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.057213 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.053000 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.058215 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.053000 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.058215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.194104 Printed all double excitations greater than 0.048205 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.7459 % Double Excitation Contribution : 66.2541 % ||T1||/||T2|| : 0.7137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 112 | | 0.279700 | | 2 2 | 1 1 | 136 | | 0.333436 | | 2 2 | 2 1 | 137 | | 0.123835 | | 3 3 | 1 1 | 151 | | -0.333436 | | 3 3 | 2 1 | 152 | | -0.123835 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.417940 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.362637 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.417940 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.362637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.116183 Printed all double excitations greater than 0.162793 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6366 % Double Excitation Contribution : 13.3634 % ||T1||/||T2|| : 2.5462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | -0.189539 | | 1 1 | 2 5 | 110 | | 0.891687 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.101300 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.104930 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.181257 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.104930 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.181257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.186158 Printed all double excitations greater than 0.073112 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= 0.403214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351257 9.558199 2 0.400721 10.904187 3 0.403278 10.973745 Converged root to diff. -0.000063 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.129575994629320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2009 % Double Excitation Contribution : 5.7991 % ||T1||/||T2|| : 4.0304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.933214 | | 1 1 | 2 5 | 110 | | 0.210021 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.091188 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.065530 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.078496 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.057188 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.052885 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.058107 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.052885 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.058107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.194114 Printed all double excitations greater than 0.048163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.8649 % Double Excitation Contribution : 66.1351 % ||T1||/||T2|| : 0.7156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 112 | | 0.279727 | | 2 2 | 1 1 | 136 | | 0.334209 | | 2 2 | 2 1 | 137 | | 0.124108 | | 3 3 | 1 1 | 151 | | -0.334209 | | 3 3 | 2 1 | 152 | | -0.124108 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.417494 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.362366 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.417494 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.362366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.116387 Printed all double excitations greater than 0.162647 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6612 % Double Excitation Contribution : 13.3388 % ||T1||/||T2|| : 2.5489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | -0.189942 | | 1 1 | 2 5 | 110 | | 0.891711 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.101266 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.104738 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.181104 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.104738 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.181104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.186184 Printed all double excitations greater than 0.073045 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= 0.400721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351267 9.558463 2 0.400739 10.904669 Converged root to diff. -0.000018 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.132114494000291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2009 % Double Excitation Contribution : 5.7991 % ||T1||/||T2|| : 4.0304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.933214 | | 1 1 | 2 5 | 110 | | 0.210021 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.091188 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.065530 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.078496 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.057188 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.052885 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.058107 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.052885 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.058107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.194114 Printed all double excitations greater than 0.048163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.8649 % Double Excitation Contribution : 66.1351 % ||T1||/||T2|| : 0.7156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 112 | | 0.279727 | | 2 2 | 1 1 | 136 | | 0.334209 | | 2 2 | 2 1 | 137 | | 0.124108 | | 3 3 | 1 1 | 151 | | -0.334209 | | 3 3 | 2 1 | 152 | | -0.124108 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.417494 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.362366 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.417494 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.362366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.116387 Printed all double excitations greater than 0.162647 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.351267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351506 9.564977 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.351506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351506 9.564953 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.181348149239923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2274 % Double Excitation Contribution : 5.7726 % ||T1||/||T2|| : 4.0402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.933292 | | 1 1 | 2 5 | 110 | | 0.210179 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.091050 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.065488 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.078481 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.057144 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.052534 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.057808 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.052534 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.057808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.194142 Printed all double excitations greater than 0.048053 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 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= 0.417883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3134267343 8.5287752899 2 0.3665038889 9.9730781342 3 0.4154970001 11.3062485091 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.219426988127154 @@ 1 2 -124.166349833610170 @@ 1 3 -124.117356722323521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7443 % Double Excitation Contribution (+/-): 0.2341 % / 1.0216 % ||T1||/||T2|| : 8.8677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.950277 | | 1 1 | 3 5 | 111 | | -0.275040 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.035153 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.039142 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.023421 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.025223 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.023421 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.025223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198740 Printed all double excitations greater than 0.022412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1202 % Double Excitation Contribution (+/-): 0.0961 % / 0.7837 % ||T1||/||T2|| : 10.6141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.979586 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.032432 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.026723 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.020437 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.031020 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.031020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.199118 Printed all double excitations greater than 0.018760 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1734 % Double Excitation Contribution (+/-): 1.2695 % / 1.5572 % ||T1||/||T2|| : 5.8632 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 | 136 | | 0.640689 | | 2 2 | 2 1 | 137 | | 0.239060 | | 3 3 | 1 1 | 151 | | 0.640725 | | 3 3 | 2 1 | 152 | | 0.239074 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.060853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.197153 Printed all double excitations greater than 0.033625 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= 0.415497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313434 8.528971 2 0.366507 9.973152 3 0.415486 11.305949 Converged root to diff. 0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.117367729932909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7443 % Double Excitation Contribution (+/-): 0.2341 % / 1.0216 % ||T1||/||T2|| : 8.8677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.950277 | | 1 1 | 3 5 | 111 | | -0.275040 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.035152 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.039142 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.023420 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.025223 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.023420 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.025223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198740 Printed all double excitations greater than 0.022412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1202 % Double Excitation Contribution (+/-): 0.0961 % / 0.7837 % ||T1||/||T2|| : 10.6141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.979584 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.032432 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.026723 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.020436 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.031020 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.031020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.199118 Printed all double excitations greater than 0.018760 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1734 % Double Excitation Contribution (+/-): 1.2695 % / 1.5572 % ||T1||/||T2|| : 5.8632 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 | 136 | | 0.640688 | | 2 2 | 2 1 | 137 | | 0.239060 | | 3 3 | 1 1 | 151 | | 0.640724 | | 3 3 | 2 1 | 152 | | 0.239073 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.060853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.197153 Printed all double excitations greater than 0.033625 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= 0.366507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313652 8.534895 2 0.366599 9.975658 Converged root to diff. -0.000092 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.166255038971073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7506 % Double Excitation Contribution (+/-): 0.2326 % / 1.0168 % ||T1||/||T2|| : 8.8903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.950275 | | 1 1 | 3 5 | 111 | | -0.275165 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.035104 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.039120 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.023283 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.025105 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.023283 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.025105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198747 Printed all double excitations greater than 0.022355 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1230 % Double Excitation Contribution (+/-): 0.0956 % / 0.7814 % ||T1||/||T2|| : 10.6314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.979594 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.032407 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.026728 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.020424 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.030990 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.030990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.199121 Printed all double excitations greater than 0.018729 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313871 8.540871 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313871 8.540854 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.218983091836009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7570 % Double Excitation Contribution (+/-): 0.2312 % / 1.0119 % ||T1||/||T2|| : 8.9133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.950246 | | 1 1 | 3 5 | 111 | | -0.275366 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.035071 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.039096 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.023134 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.024981 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.023134 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.024981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198753 Printed all double excitations greater than 0.022298 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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= 0.555285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2373261600 6.4579733227 2 0.4292710616 11.6810597863 3 0.5420150885 14.7489808219 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.295527562472671 @@ 2 2 -124.103582660908700 @@ 2 3 -123.990838633926671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0795 % Double Excitation Contribution : 5.9205 % ||T1||/||T2|| : 3.9863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.929793 | | 2 1 | 2 5 | 62 | | 0.242392 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094140 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.109887 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.052097 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.064177 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.064177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.193989 Printed all double excitations greater than 0.048664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1629 % Double Excitation Contribution : 10.8371 % ||T1||/||T2|| : 2.8684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.237433 | | 2 1 | 2 5 | 62 | | 0.900624 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.084646 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.243649 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.077278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.188852 Printed all double excitations greater than 0.065839 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.5803 % Double Excitation Contribution : 21.4197 % ||T1||/||T2|| : 1.9154 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 | 76 | | -0.212701 | | 2 1 | 1 4 | 46 | | -0.797653 | | 2 1 | 2 4 | 47 | | -0.277939 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.160281 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.113777 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.107308 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.209814 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.110857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9302 Printed all single excitations greater than 0.177291 Printed all double excitations greater than 0.092563 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= 0.542015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237366 6.459053 2 0.429314 11.682215 3 0.542119 14.751797 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= 0.542119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237366 6.459045 2 0.429313 11.682208 3 0.542118 14.751780 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.990735769594920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0834 % Double Excitation Contribution : 5.9166 % ||T1||/||T2|| : 3.9877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.929795 | | 2 1 | 2 5 | 62 | | 0.242447 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094095 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.109869 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.052090 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.064172 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.064172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.193993 Printed all double excitations greater than 0.048648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1710 % Double Excitation Contribution : 10.8290 % ||T1||/||T2|| : 2.8696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.237534 | | 2 1 | 2 5 | 62 | | 0.900645 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.084570 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.243595 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.077272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.188861 Printed all double excitations greater than 0.065815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.6882 % Double Excitation Contribution : 21.3118 % ||T1||/||T2|| : 1.9215 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 | 76 | | -0.213064 | | 2 1 | 1 4 | 46 | | -0.798206 | | 2 1 | 2 4 | 47 | | -0.278054 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.160097 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.113174 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.107162 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.208855 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.110379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9304 Printed all single excitations greater than 0.177413 Printed all double excitations greater than 0.092329 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= 0.429313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237683 6.467687 2 0.429652 11.691427 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= 0.429652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237682 6.467665 2 0.429651 11.691404 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.103202522699419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1180 % Double Excitation Contribution : 5.8820 % ||T1||/||T2|| : 4.0001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.929827 | | 2 1 | 2 5 | 62 | | 0.242936 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093738 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.109697 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.052035 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.064106 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.064106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.194029 Printed all double excitations greater than 0.048506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2676 % Double Excitation Contribution : 10.7324 % ||T1||/||T2|| : 2.8840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.238376 | | 2 1 | 2 5 | 62 | | 0.900974 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.084184 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.242597 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.077201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.188963 Printed all double excitations greater than 0.065521 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.237682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238158 6.480618 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238157 6.480592 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 -124.294696348533108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1700 % Double Excitation Contribution : 5.8300 % ||T1||/||T2|| : 4.0190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.929896 | | 2 1 | 2 5 | 62 | | 0.243615 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093196 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.109446 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.051882 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.064013 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.064013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.194082 Printed all double excitations greater than 0.048291 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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= 0.530426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1345302808 3.6607551594 2 0.4195900036 11.4176247980 3 0.5201706960 14.1545646642 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.398323441646340 @@ 2 2 -124.113263718890451 @@ 2 3 -124.012683026449224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3848 % Double Excitation Contribution (+/-): 0.0873 % / 0.5278 % ||T1||/||T2|| : 12.7106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.911103 | | 2 1 | 2 5 | 62 | | 0.397970 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026817 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.018450 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.023748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199384 Printed all double excitations greater than 0.015686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6551 % Double Excitation Contribution (+/-): 0.1635 % / 1.1814 % ||T1||/||T2|| : 8.5648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.388994 | | 2 1 | 2 5 | 62 | | 0.906666 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.024027 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045479 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.038591 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.037344 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.036926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198651 Printed all double excitations greater than 0.023194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3073 % Double Excitation Contribution (+/-): 1.8707 % / 5.8220 % ||T1||/||T2|| : 3.4640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.881102 | | 2 1 | 2 4 | 47 | | -0.355214 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.088545 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.104628 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.122406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.192153 Printed all double excitations greater than 0.055471 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= 0.520171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134544 3.661139 2 0.419610 11.418174 3 0.520266 14.157155 Converged root to diff. -0.000095 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.012587827764136 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3851 % Double Excitation Contribution (+/-): 0.0873 % / 0.5277 % ||T1||/||T2|| : 12.7129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.911093 | | 2 1 | 2 5 | 62 | | 0.397995 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026815 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.018449 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.023749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199384 Printed all double excitations greater than 0.015684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6553 % Double Excitation Contribution (+/-): 0.1635 % / 1.1812 % ||T1||/||T2|| : 8.5655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.389049 | | 2 1 | 2 5 | 62 | | 0.906642 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.024013 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045486 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.038593 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.037345 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.036923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198651 Printed all double excitations greater than 0.023192 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4284 % Double Excitation Contribution (+/-): 1.8393 % / 5.7323 % ||T1||/||T2|| : 3.4939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.881672 | | 2 1 | 2 4 | 47 | | -0.355454 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.087271 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.103494 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.120714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.192279 Printed all double excitations greater than 0.055033 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= 0.419610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134702 3.665425 2 0.419926 11.426764 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= 0.419926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134702 3.665416 2 0.419925 11.426749 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.112928401768258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3891 % Double Excitation Contribution (+/-): 0.0866 % / 0.5243 % ||T1||/||T2|| : 12.7552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.910982 | | 2 1 | 2 5 | 62 | | 0.398282 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026737 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.018423 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.023715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199388 Printed all double excitations greater than 0.015632 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6698 % Double Excitation Contribution (+/-): 0.1608 % / 1.1695 % ||T1||/||T2|| : 8.6125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.389658 | | 2 1 | 2 5 | 62 | | 0.906440 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.023625 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045387 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.038574 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.037321 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.036416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198665 Printed all double excitations greater than 0.023067 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135081 3.675742 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135081 3.675734 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 -124.397772993657483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3992 % Double Excitation Contribution (+/-): 0.0850 % / 0.5158 % ||T1||/||T2|| : 12.8625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.910724 | | 2 1 | 2 5 | 62 | | 0.398953 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026521 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.018367 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.023616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199398 Printed all double excitations greater than 0.015502 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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= 0.555285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2373261600 6.4579733227 2 0.4292710616 11.6810597863 3 0.5420150885 14.7489808219 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.295527562472657 @@ 3 2 -124.103582660908685 @@ 3 3 -123.990838633926671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0795 % Double Excitation Contribution : 5.9205 % ||T1||/||T2|| : 3.9863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.929793 | | 3 1 | 2 5 | 62 | | 0.242392 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094140 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.109887 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.052097 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.064177 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.064177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.193989 Printed all double excitations greater than 0.048664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1629 % Double Excitation Contribution : 10.8371 % ||T1||/||T2|| : 2.8684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.237433 | | 3 1 | 2 5 | 62 | | 0.900624 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.084646 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.243649 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.077278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.188852 Printed all double excitations greater than 0.065839 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.5803 % Double Excitation Contribution : 21.4197 % ||T1||/||T2|| : 1.9154 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 | 82 | | -0.212701 | | 3 1 | 1 4 | 46 | | -0.797653 | | 3 1 | 2 4 | 47 | | -0.277939 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.160281 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.209814 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.107308 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.113777 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.110857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9302 Printed all single excitations greater than 0.177291 Printed all double excitations greater than 0.092563 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= 0.542015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237366 6.459053 2 0.429314 11.682215 3 0.542119 14.751797 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= 0.542119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237366 6.459045 2 0.429313 11.682208 3 0.542118 14.751780 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.990735769594920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0834 % Double Excitation Contribution : 5.9166 % ||T1||/||T2|| : 3.9877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.929795 | | 3 1 | 2 5 | 62 | | 0.242447 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094095 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.109869 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.052090 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.064172 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.064172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.193993 Printed all double excitations greater than 0.048648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1710 % Double Excitation Contribution : 10.8290 % ||T1||/||T2|| : 2.8696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.237534 | | 3 1 | 2 5 | 62 | | 0.900645 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.084570 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.243595 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.077272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.188861 Printed all double excitations greater than 0.065815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.6882 % Double Excitation Contribution : 21.3118 % ||T1||/||T2|| : 1.9215 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 | 82 | | -0.213064 | | 3 1 | 1 4 | 46 | | -0.798206 | | 3 1 | 2 4 | 47 | | -0.278054 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.160097 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.208855 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.107162 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.113174 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.110379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9304 Printed all single excitations greater than 0.177413 Printed all double excitations greater than 0.092329 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= 0.429313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237683 6.467687 2 0.429652 11.691427 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= 0.429652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237682 6.467665 2 0.429651 11.691404 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.103202522699405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1180 % Double Excitation Contribution : 5.8820 % ||T1||/||T2|| : 4.0001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.929827 | | 3 1 | 2 5 | 62 | | 0.242936 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093738 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.109697 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.052035 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.064106 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.064106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.194029 Printed all double excitations greater than 0.048506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2676 % Double Excitation Contribution : 10.7324 % ||T1||/||T2|| : 2.8840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.238376 | | 3 1 | 2 5 | 62 | | 0.900974 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.084184 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.242597 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.077201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.188963 Printed all double excitations greater than 0.065521 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.237682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238158 6.480618 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238157 6.480592 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 -124.294696348533108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1700 % Double Excitation Contribution : 5.8300 % ||T1||/||T2|| : 4.0190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.929896 | | 3 1 | 2 5 | 62 | | 0.243615 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093196 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.109446 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.051882 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.064013 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.064013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.194082 Printed all double excitations greater than 0.048291 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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= 0.530426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1345302808 3.6607551594 2 0.4195900036 11.4176247980 3 0.5201706960 14.1545646642 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.398323441646326 @@ 3 2 -124.113263718890437 @@ 3 3 -124.012683026449224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3848 % Double Excitation Contribution (+/-): 0.0873 % / 0.5278 % ||T1||/||T2|| : 12.7106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.911103 | | 3 1 | 2 5 | 62 | | 0.397970 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026817 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.018450 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.023748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199384 Printed all double excitations greater than 0.015686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6551 % Double Excitation Contribution (+/-): 0.1635 % / 1.1814 % ||T1||/||T2|| : 8.5648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.388994 | | 3 1 | 2 5 | 62 | | 0.906666 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.036926 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045479 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.038591 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.037344 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.024027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198651 Printed all double excitations greater than 0.023194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3073 % Double Excitation Contribution (+/-): 1.8707 % / 5.8220 % ||T1||/||T2|| : 3.4640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.881102 | | 3 1 | 2 4 | 47 | | -0.355214 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.104628 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.088545 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.122406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.192153 Printed all double excitations greater than 0.055471 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= 0.520171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134544 3.661139 2 0.419610 11.418174 3 0.520266 14.157155 Converged root to diff. -0.000095 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.012587827764122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3851 % Double Excitation Contribution (+/-): 0.0873 % / 0.5277 % ||T1||/||T2|| : 12.7129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.911093 | | 3 1 | 2 5 | 62 | | 0.397995 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026815 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.018449 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.023749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199384 Printed all double excitations greater than 0.015684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6553 % Double Excitation Contribution (+/-): 0.1635 % / 1.1812 % ||T1||/||T2|| : 8.5655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.389049 | | 3 1 | 2 5 | 62 | | 0.906642 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.036923 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045486 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.038593 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.037345 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.024013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198651 Printed all double excitations greater than 0.023192 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4284 % Double Excitation Contribution (+/-): 1.8393 % / 5.7323 % ||T1||/||T2|| : 3.4939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.881672 | | 3 1 | 2 4 | 47 | | -0.355454 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.103494 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.087271 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.120714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.192279 Printed all double excitations greater than 0.055033 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= 0.419610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134702 3.665425 2 0.419926 11.426764 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= 0.419926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134702 3.665416 2 0.419925 11.426749 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.112928401768244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3891 % Double Excitation Contribution (+/-): 0.0866 % / 0.5243 % ||T1||/||T2|| : 12.7552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.910982 | | 3 1 | 2 5 | 62 | | 0.398282 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026737 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.018423 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.023715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199388 Printed all double excitations greater than 0.015632 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6698 % Double Excitation Contribution (+/-): 0.1608 % / 1.1695 % ||T1||/||T2|| : 8.6125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.389658 | | 3 1 | 2 5 | 62 | | 0.906440 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.036416 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045387 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.038574 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.037321 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.023625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198665 Printed all double excitations greater than 0.023067 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135081 3.675742 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135081 3.675734 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 -124.397772993657469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3992 % Double Excitation Contribution (+/-): 0.0850 % / 0.5158 % ||T1||/||T2|| : 12.8625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.910724 | | 3 1 | 2 5 | 62 | | 0.398953 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026521 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.018367 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.023616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199398 Printed all double excitations greater than 0.015502 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 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= 0.469863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4000676946 10.8863957464 2 0.4411171226 12.0034075036 3 0.4531735901 12.3314806729 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.132786027917618 @@ 4 2 -124.091736599908330 @@ 4 3 -124.079680132409550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.6004 % Double Excitation Contribution : 75.3996 % ||T1||/||T2|| : 0.5712 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 | 46 | | 0.284309 | | 2 3 | 2 1 | 47 | | 0.105630 | | 3 2 | 1 1 | 31 | | 0.284309 | | 3 2 | 2 1 | 32 | | 0.105630 | | 4 1 | 1 5 | 25 | | 0.239760 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.718451 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.311484 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.311484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.099198 Printed all double excitations greater than 0.173666 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2692 % Double Excitation Contribution : 9.7308 % ||T1||/||T2|| : 3.0458 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 | 46 | | -0.626470 | | 2 3 | 2 1 | 47 | | -0.230153 | | 3 2 | 1 1 | 31 | | 0.626470 | | 3 2 | 2 1 | 32 | | 0.230153 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.077771 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.077771 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.077771 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.077771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.190020 Printed all double excitations greater than 0.062388 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.2233 % Double Excitation Contribution : 27.7767 % ||T1||/||T2|| : 1.6125 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 | 46 | | 0.552092 | | 2 3 | 2 1 | 47 | | 0.202203 | | 3 2 | 1 1 | 31 | | 0.552092 | | 3 2 | 2 1 | 32 | | 0.202203 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.372709 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.156680 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.156680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.169969 Printed all double excitations greater than 0.105407 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= 0.453174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.400234 10.890930 2 0.441164 12.004674 3 0.453251 12.333591 Converged root to diff. -0.000078 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.079602562159124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.6869 % Double Excitation Contribution : 75.3131 % ||T1||/||T2|| : 0.5725 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 | 46 | | 0.284951 | | 2 3 | 2 1 | 47 | | 0.105862 | | 3 2 | 1 1 | 31 | | 0.284951 | | 3 2 | 2 1 | 32 | | 0.105862 | | 4 1 | 1 5 | 25 | | 0.239822 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.717974 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.311350 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.311350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.099372 Printed all double excitations greater than 0.173566 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2979 % Double Excitation Contribution : 9.7021 % ||T1||/||T2|| : 3.0507 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 | 46 | | -0.626577 | | 2 3 | 2 1 | 47 | | -0.230170 | | 3 2 | 1 1 | 31 | | 0.626577 | | 3 2 | 2 1 | 32 | | 0.230170 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.077558 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.077558 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.077558 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.077558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.190050 Printed all double excitations greater than 0.062296 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.1791 % Double Excitation Contribution : 27.8209 % ||T1||/||T2|| : 1.6107 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 | 46 | | 0.551879 | | 2 3 | 2 1 | 47 | | 0.202091 | | 3 2 | 1 1 | 31 | | 0.551879 | | 3 2 | 2 1 | 32 | | 0.202091 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.373456 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.157033 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.157033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.169917 Printed all double excitations greater than 0.105491 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= 0.441164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.400355 10.894212 2 0.441199 12.005640 Converged root to diff. -0.000036 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.091654548803078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.7222 % Double Excitation Contribution : 75.2778 % ||T1||/||T2|| : 0.5731 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 | 46 | | 0.285170 | | 2 3 | 2 1 | 47 | | 0.105920 | | 3 2 | 1 1 | 31 | | 0.285170 | | 3 2 | 2 1 | 32 | | 0.105920 | | 4 1 | 1 5 | 25 | | 0.239977 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.717780 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.311329 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.311329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.099443 Printed all double excitations greater than 0.173526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3203 % Double Excitation Contribution : 9.6797 % ||T1||/||T2|| : 3.0546 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 | 46 | | -0.626663 | | 2 3 | 2 1 | 47 | | -0.230171 | | 3 2 | 1 1 | 31 | | 0.626663 | | 3 2 | 2 1 | 32 | | 0.230171 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.077409 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.077409 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.077409 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.077409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.190074 Printed all double excitations greater than 0.062225 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.400355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.400748 10.904918 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.400748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.400745 10.904820 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.132108951610334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.9578 % Double Excitation Contribution : 75.0422 % ||T1||/||T2|| : 0.5767 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 | 46 | | 0.286941 | | 2 3 | 2 1 | 47 | | 0.106556 | | 3 2 | 1 1 | 31 | | 0.286941 | | 3 2 | 2 1 | 32 | | 0.106556 | | 4 1 | 1 5 | 25 | | 0.240054 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.716475 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.310947 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.310947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.099916 Printed all double excitations greater than 0.173254 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 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= 0.465330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3869364341 10.5290759736 2 0.4292643804 11.6808779831 3 0.4491188946 12.2211467959 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.145917288352862 @@ 4 2 -124.103589342053539 @@ 4 3 -124.083734827905630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.7142 % Double Excitation Contribution (+/-): 1.4800 % / 62.8058 % ||T1||/||T2|| : 0.7454 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 | 46 | | -0.394504 | | 2 3 | 2 1 | 47 | | -0.144835 | | 3 2 | 1 1 | 31 | | 0.394504 | | 3 2 | 2 1 | 32 | | 0.144835 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.647762 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.293297 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.293297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.119523 Printed all double excitations greater than 0.160357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9144 % Double Excitation Contribution (+/-): 0.7230 % / 2.3627 % ||T1||/||T2|| : 5.6043 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 | 46 | | 0.645196 | | 2 3 | 2 1 | 47 | | 0.238638 | | 3 2 | 1 1 | 31 | | 0.645196 | | 3 2 | 2 1 | 32 | | 0.238638 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.038601 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.038601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.196890 Printed all double excitations greater than 0.035132 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6845 % Double Excitation Contribution (+/-): 0.7620 % / 6.5534 % ||T1||/||T2|| : 3.5594 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 | 46 | | -0.634809 | | 2 3 | 2 1 | 47 | | -0.231881 | | 3 2 | 1 1 | 31 | | 0.634809 | | 3 2 | 2 1 | 32 | | 0.231881 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.160767 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.071419 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.071419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.192546 Printed all double excitations greater than 0.054094 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= 0.449119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387136 10.534496 2 0.429293 11.681645 3 0.449186 12.222961 Converged root to diff. -0.000067 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.083668148108273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.8654 % Double Excitation Contribution (+/-): 1.4740 % / 62.6607 % ||T1||/||T2|| : 0.7478 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 | 46 | | -0.395337 | | 2 3 | 2 1 | 47 | | -0.145145 | | 3 2 | 1 1 | 31 | | 0.395337 | | 3 2 | 2 1 | 32 | | 0.145145 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.646994 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.293000 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.293000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.119775 Printed all double excitations greater than 0.160168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9233 % Double Excitation Contribution (+/-): 0.7212 % / 2.3554 % ||T1||/||T2|| : 5.6127 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 | 46 | | 0.645234 | | 2 3 | 2 1 | 47 | | 0.238633 | | 3 2 | 1 1 | 31 | | 0.645234 | | 3 2 | 2 1 | 32 | | 0.238633 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.038489 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.038489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.196899 Printed all double excitations greater than 0.035081 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6734 % Double Excitation Contribution (+/-): 0.7602 % / 6.5665 % ||T1||/||T2|| : 3.5565 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 | 46 | | -0.634781 | | 2 3 | 2 1 | 47 | | -0.231841 | | 3 2 | 1 1 | 31 | | 0.634781 | | 3 2 | 2 1 | 32 | | 0.231841 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.161244 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.071643 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.071643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.192534 Printed all double excitations greater than 0.054136 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= 0.429293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387375 10.541010 2 0.429333 11.682744 Converged root to diff. -0.000040 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.103520785113872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.0451 % Double Excitation Contribution (+/-): 1.4661 % / 62.4888 % ||T1||/||T2|| : 0.7507 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 | 46 | | -0.396329 | | 2 3 | 2 1 | 47 | | -0.145497 | | 3 2 | 1 1 | 31 | | 0.396329 | | 3 2 | 2 1 | 32 | | 0.145497 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.646080 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.292653 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.292653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.120075 Printed all double excitations greater than 0.159944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9347 % Double Excitation Contribution (+/-): 0.7190 % / 2.3464 % ||T1||/||T2|| : 5.6234 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 | 46 | | 0.645283 | | 2 3 | 2 1 | 47 | | 0.238618 | | 3 2 | 1 1 | 31 | | 0.645283 | | 3 2 | 2 1 | 32 | | 0.238618 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.038359 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.038359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.196911 Printed all double excitations greater than 0.035016 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.387375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387870 10.554489 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.387870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387867 10.554404 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.144986491605223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.4266 % Double Excitation Contribution (+/-): 1.4510 % / 62.1223 % ||T1||/||T2|| : 0.7570 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 | 46 | | -0.398423 | | 2 3 | 2 1 | 47 | | -0.146256 | | 3 2 | 1 1 | 31 | | 0.398423 | | 3 2 | 2 1 | 32 | | 0.146256 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.644127 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.291899 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.291899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.120709 Printed all double excitations greater than 0.159466 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.1561098552 Total MP2 energy: -124.5080323424 Total CC2 energy: -124.5135293658 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3552774 | 9.66759 | 77974.373 | 97.22 | | ^1A1 | 2 | 0.4136883 | 11.25703 | 90794.082 | 97.36 | | ^1A1 | 3 | 0.4387549 | 11.93913 | 96295.573 | 94.47 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3141186 | 8.54760 | 68941.065 | 99.42 | | ^3A1 | 2 | 0.3618044 | 9.84520 | 79406.877 | 99.64 | | ^3A1 | 3 | 0.4133773 | 11.24857 | 90725.832 | 98.22 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2399170 | 6.52847 | 52655.699 | 97.16 | | ^1B1 | 2 | 0.4368873 | 11.88831 | 95885.682 | 96.79 | | ^1B1 | 3 | 0.5457998 | 14.85197 | 119789.205 | 93.67 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1284603 | 3.49558 | 28193.787 | 99.70 | | ^3B1 | 2 | 0.4198349 | 11.42429 | 92143.113 | 99.46 | | ^3B1 | 3 | 0.5209582 | 14.17599 | 114337.116 | 97.87 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2399170 | 6.52847 | 52655.699 | 97.16 | | ^1B2 | 2 | 0.4368873 | 11.88831 | 95885.682 | 96.79 | | ^1B2 | 3 | 0.5457998 | 14.85197 | 119789.205 | 93.67 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1284603 | 3.49558 | 28193.787 | 99.70 | | ^3B2 | 2 | 0.4198349 | 11.42429 | 92143.113 | 99.46 | | ^3B2 | 3 | 0.5209582 | 14.17599 | 114337.116 | 97.87 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4384892 | 11.93190 | 96237.261 | 93.88 | | ^1A2 | 2 | 0.4387542 | 11.93911 | 96295.425 | 93.30 | | ^1A2 | 3 | 0.6311637 | 17.17484 | 138524.411 | 93.16 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4266907 | 11.61085 | 93647.793 | 98.05 | | ^3A2 | 2 | 0.4377387 | 11.91148 | 96072.539 | 97.81 | | ^3A2 | 3 | 0.6174659 | 16.80210 | 135518.102 | 99.57 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1582519797 2 ^1A1 -124.0998410855 3 ^1A1 -124.0747744496 1 ^3A1 -124.1994107584 2 ^3A1 -124.1517250082 3 ^3A1 -124.1001520571 1 ^1B1 -124.2736123455 2 ^1B1 -124.0766420490 3 ^1B1 -123.9677295838 1 ^3B1 -124.3850690187 2 ^3B1 -124.0936944470 3 ^3B1 -123.9925711285 1 ^1B2 -124.2736123455 2 ^1B2 -124.0766420490 3 ^1B2 -123.9677295838 1 ^3B2 -124.3850690187 2 ^3B2 -124.0936944470 3 ^3B2 -123.9925711285 1 ^1A2 -124.0750401388 2 ^1A2 -124.0747751209 3 ^1A2 -123.8823657042 1 ^3A2 -124.0868386194 2 ^3A2 -124.0757906674 3 ^3A2 -123.8960634552 Total SCF energy: -124.1561098552 Total RSTAR energy: -124.5135293658 Total CCSD energy: -124.5203050488 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3584736 | 9.75456 | 78675.868 | 95.36 | | ^1A1 | 2 | 0.4087021 | 11.12135 | 89699.731 | 90.81 | | ^1A1 | 3 | 0.4235928 | 11.52655 | 92967.870 | 58.26 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3197810 | 8.70168 | 70183.823 | 99.02 | | ^3A1 | 2 | 0.3685521 | 10.02881 | 80887.835 | 99.27 | | ^3A1 | 3 | 0.4178833 | 11.37118 | 91714.788 | 98.16 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2401694 | 6.53534 | 52711.089 | 94.86 | | ^1B1 | 2 | 0.4338682 | 11.80615 | 95223.066 | 91.16 | | ^1B1 | 3 | 0.5552847 | 15.11007 | 121870.904 | 90.11 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1345320 | 3.66080 | 29526.353 | 99.50 | | ^3B1 | 2 | 0.4237035 | 11.52956 | 92992.173 | 98.94 | | ^3B1 | 3 | 0.5304260 | 14.43363 | 116415.047 | 97.77 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2401694 | 6.53534 | 52711.089 | 94.86 | | ^1B2 | 2 | 0.4338682 | 11.80615 | 95223.066 | 91.16 | | ^1B2 | 3 | 0.5552847 | 15.11007 | 121870.904 | 90.11 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1345320 | 3.66080 | 29526.353 | 99.50 | | ^3B2 | 2 | 0.4237035 | 11.52956 | 92992.173 | 98.94 | | ^3B2 | 3 | 0.5304260 | 14.43363 | 116415.047 | 97.77 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4235921 | 11.52653 | 92967.712 | 48.01 | | ^1A2 | 2 | 0.4470539 | 12.16495 | 98116.985 | 93.75 | | ^1A2 | 3 | 0.4698631 | 12.78562 | 103123.020 | 53.10 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4172310 | 11.35343 | 91571.620 | 69.72 | | ^3A2 | 2 | 0.4333515 | 11.79210 | 95109.667 | 98.03 | | ^3A2 | 3 | 0.4653299 | 12.66227 | 102128.107 | 83.01 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1618314130 2 ^1A1 -124.1116029966 3 ^1A1 -124.0967122628 1 ^3A1 -124.2005240179 2 ^3A1 -124.1517529510 3 ^3A1 -124.1024217226 1 ^1B1 -124.2801356552 2 ^1B1 -124.0864368303 3 ^1B1 -123.9650203453 1 ^3B1 -124.3857730860 2 ^3B1 -124.0966015287 3 ^3B1 -123.9898790620 1 ^1B2 -124.2801356552 2 ^1B2 -124.0864368303 3 ^1B2 -123.9650203453 1 ^3B2 -124.3857730860 2 ^3B2 -124.0966015287 3 ^3B2 -123.9898790620 1 ^1A2 -124.0967129824 2 ^1A2 -124.0732511686 3 ^1A2 -124.0504419940 1 ^3A2 -124.1030740440 2 ^3A2 -124.0869535165 3 ^3A2 -124.0549751494 Total SCF energy: -124.1561098552 Total RSTAR energy: -124.5203050488 Total CC3 energy: -124.5328537225 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3515056 | 9.56495 | 77146.555 | 94.23 | | ^1A1 | 2 | 0.4007392 | 10.90467 | 87952.094 | 33.86 | | ^1A1 | 3 | 0.4032777 | 10.97375 | 88509.230 | 86.66 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3138706 | 8.54085 | 68886.640 | 98.76 | | ^3A1 | 2 | 0.3665987 | 9.97566 | 80459.110 | 99.12 | | ^3A1 | 3 | 0.4154860 | 11.30595 | 91188.634 | 97.17 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2381574 | 6.48059 | 52269.501 | 94.17 | | ^1B1 | 2 | 0.4296512 | 11.69140 | 94297.538 | 89.27 | | ^1B1 | 3 | 0.5421180 | 14.75178 | 118981.137 | 78.69 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1350807 | 3.67573 | 29646.793 | 99.40 | | ^3B1 | 2 | 0.4199253 | 11.42675 | 92162.954 | 98.67 | | ^3B1 | 3 | 0.5202659 | 14.15716 | 114185.164 | 92.43 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2381574 | 6.48059 | 52269.501 | 94.17 | | ^1B2 | 2 | 0.4296512 | 11.69140 | 94297.538 | 89.27 | | ^1B2 | 3 | 0.5421180 | 14.75178 | 118981.137 | 78.69 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1350807 | 3.67573 | 29646.793 | 99.40 | | ^3B2 | 2 | 0.4199253 | 11.42675 | 92162.954 | 98.67 | | ^3B2 | 3 | 0.5202659 | 14.15716 | 114185.164 | 92.43 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4007448 | 10.90482 | 87953.310 | 24.96 | | ^1A2 | 2 | 0.4411992 | 12.00564 | 96832.025 | 90.32 | | ^1A2 | 3 | 0.4532512 | 12.33359 | 99477.130 | 72.18 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3878672 | 10.55440 | 85127.017 | 36.43 | | ^3A2 | 2 | 0.4293329 | 11.68274 | 94227.687 | 96.93 | | ^3A2 | 3 | 0.4491856 | 12.22296 | 98584.837 | 92.67 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1813481492 2 ^1A1 -124.1321144940 3 ^1A1 -124.1295759946 1 ^3A1 -124.2189830918 2 ^3A1 -124.1662550390 3 ^3A1 -124.1173677299 1 ^1B1 -124.2946963485 2 ^1B1 -124.1032025227 3 ^1B1 -123.9907357696 1 ^3B1 -124.3977729937 2 ^3B1 -124.1129284018 3 ^3B1 -124.0125878278 1 ^1B2 -124.2946963485 2 ^1B2 -124.1032025227 3 ^1B2 -123.9907357696 1 ^3B2 -124.3977729937 2 ^3B2 -124.1129284018 3 ^3B2 -124.0125878278 1 ^1A2 -124.1321089516 2 ^1A2 -124.0916545488 3 ^1A2 -124.0796025622 1 ^3A2 -124.1449864916 2 ^3A2 -124.1035207851 3 ^3A2 -124.0836681481 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 26477.404 2688.576 Date and time (Linux) : Wed Oct 9 16:27:06 2019 Host name : nazare070.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 7 hours 21 minutes 19 seconds Total wall time used in DALTON: 44 minutes 49 seconds Date and time (Linux) : Wed Oct 9 16:27:06 2019 Host name : nazare070.cluster