************************************************************************ *************** 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 17:52:54 2019 Host name : nazare020.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 3.100 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 1.13733596 Isotope 1 5 : 0.00000000 0.00000000 -1.96266404 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 -1.9626640362 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1373359638 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 : 1.640449 0.000000 Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.640449 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 18.757279 0.000000 1.000000 0.000000 IC 18.757279 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 26943.09 MHz ( 0.898725 cm-1) @ Nuclear repulsion energy : 14.516129032258 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 0.42270349 1.07440504 3.58382946 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 0.63 seconds Total CPU time used in HERMIT: 0.67 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 -26.383408 -7.696827 -1.653813 -0.794890 -0.428162 -0.228001 Huckel EWMO eigenvalues for symmetry : 2 -0.746872 -0.293028 Huckel EWMO eigenvalues for symmetry : 3 -0.746872 -0.293028 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:52:54 2019 Host name : nazare020.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 0.22 seconds WALL time used in FORMSUP is 0.05 seconds @ 1 -123.972873080 1.51D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.989672 @ MULPOP B 0.65; F -0.65; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.061996126 6.93D-01 -8.91D-02 5 1 1 0 Virial theorem: -V/T = 2.012538 @ MULPOP B 0.37; F -0.37; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -124.080105436 1.55D-01 -1.81D-02 5 1 1 0 Virial theorem: -V/T = 2.001958 @ MULPOP B 0.43; F -0.43; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -124.082378061 4.89D-02 -2.27D-03 5 1 1 0 Virial theorem: -V/T = 2.003537 @ MULPOP B 0.42; F -0.42; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -124.082866463 2.02D-02 -4.88D-04 5 1 1 0 Virial theorem: -V/T = 2.003478 @ MULPOP B 0.42; F -0.42; ----------------------------------------------------------------------------- @ 6 -124.082971657 3.48D-03 -1.05D-04 5 1 1 0 Virial theorem: -V/T = 2.003470 @ MULPOP B 0.42; F -0.42; ----------------------------------------------------------------------------- @ 7 -124.082973984 4.90D-04 -2.33D-06 5 1 1 0 Virial theorem: -V/T = 2.003483 @ MULPOP B 0.41; F -0.41; ----------------------------------------------------------------------------- @ 8 -124.082974022 5.42D-05 -3.86D-08 5 1 1 0 Virial theorem: -V/T = 2.003481 @ MULPOP B 0.41; F -0.41; ----------------------------------------------------------------------------- @ 9 -124.082974023 6.95D-06 -3.97D-10 5 1 1 0 Virial theorem: -V/T = 2.003480 @ MULPOP B 0.41; F -0.41; ----------------------------------------------------------------------------- @ 10 -124.082974023 1.24D-06 -4.89D-12 5 1 1 0 Virial theorem: -V/T = 2.003480 @ MULPOP B 0.41; F -0.41; ----------------------------------------------------------------------------- @ 11 -124.082974023 3.90D-07 -1.71D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -124.082974022564 3.90D-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 -26.27984517 -7.79112615 -1.53447417 -0.70268826 -0.45205039 0.15418163 0.18917121 0.37001757 0.52638902 0.63941931 0.78416626 1.00257221 1.15412069 1.58047782 1.82647572 1.92748769 1.98841702 2.40410951 2.42321527 2.68646986 3.12147611 3.65810513 4.01966588 4.95491138 5.58012063 2 B1 -0.61966067 0.04129143 0.28647456 0.60319589 1.02587220 1.14258250 1.80022469 1.87717263 2.08024493 2.40936960 2.92649748 4.08017983 7.42037710 7.51332222 9.09091210 9.15997828 3 B2 -0.61966067 0.04129143 0.28647456 0.60319589 1.02587220 1.14258250 1.80022469 1.87717263 2.08024493 2.40936960 2.92649748 4.08017983 7.42037710 7.51332222 9.09091210 9.15997828 4 A2 0.52638902 1.82647572 1.98841702 2.40410951 7.42977582 8.90953556 E(LUMO) : 0.04129143 au (symmetry 2) - E(HOMO) : -0.45205039 au (symmetry 1) ------------------------------------------ gap : 0.49334182 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.393 0.083 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.082974022564 @ Nuclear repulsion: 14.516129032258 @ Electronic energy: -138.599103054822 @ Final gradient norm: 0.000000389644 Date and time (Linux) : Wed Oct 9 17:52:55 2019 Host name : nazare020.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 0.0001 0.9982 -0.0073 0.0100 -0.0059 -0.0032 -0.0000 2 B :s 0.0005 -0.0083 0.0855 -0.5191 -0.8375 -0.2364 0.3924 3 B :s -0.0000 0.0025 -0.0042 -0.0161 -0.0110 0.0954 1.0971 4 B :s 0.0001 -0.0015 -0.0139 0.1587 -0.0489 -0.6330 -4.7405 5 B :pz -0.0004 0.0100 0.0936 -0.2322 0.4562 -0.6579 -0.0877 6 B :pz 0.0014 -0.0085 -0.0284 0.0537 -0.0248 0.6010 -0.2046 7 B :pz 0.0004 -0.0032 -0.0249 0.0966 -0.0827 -0.9507 0.2684 8 B :dxx 0.0000 0.0005 -0.0033 0.0034 -0.0063 0.0080 0.1528 9 B :dyy 0.0000 0.0005 -0.0033 0.0034 -0.0063 0.0080 0.1528 10 B :dzz -0.0000 0.0007 0.0087 -0.0207 0.0131 0.0205 0.1413 11 B :dxx -0.0000 0.0015 -0.0054 -0.0053 -0.0042 0.0572 0.8182 12 B :dyy -0.0000 0.0015 -0.0054 -0.0053 -0.0042 0.0572 0.8182 13 B :dzz 0.0004 0.0007 0.0040 -0.0151 0.0138 0.0820 0.8586 14 B :fxxz -0.0001 0.0001 -0.0004 0.0007 -0.0014 -0.0456 0.0135 15 B :fyyz -0.0001 0.0001 -0.0004 0.0007 -0.0014 -0.0456 0.0135 16 B :fzzz -0.0001 -0.0000 0.0041 -0.0068 0.0014 -0.0435 0.0122 17 F :s 0.9949 0.0001 -0.0069 0.0028 0.0002 0.0058 0.0021 18 F :s -0.0179 0.0008 0.9418 0.1759 0.0488 0.2467 0.0463 19 F :s 0.0063 -0.0004 0.0025 -0.0028 -0.0010 -0.0863 -0.0197 20 F :s -0.0005 0.0027 -0.0004 0.0755 0.0225 0.7814 0.0995 21 F :pz -0.0015 -0.0005 -0.0337 0.7605 -0.3930 -0.2370 0.1010 22 F :pz 0.0003 -0.0005 -0.0158 0.0017 0.0039 -0.0030 -0.0579 23 F :pz 0.0012 -0.0011 0.0051 0.0011 -0.0344 -0.0933 0.0928 27 F :dxx 0.0027 -0.0002 0.0015 -0.0003 -0.0020 -0.0692 -0.0204 28 F :dyy 0.0027 -0.0002 0.0015 -0.0003 -0.0020 -0.0692 -0.0204 29 F :dzz 0.0026 -0.0002 0.0057 -0.0142 0.0033 -0.0627 -0.0015 Orbital 8 9 10 11 12 13 14 1 B :s -0.0211 0.0000 -0.2198 0.4392 0.1541 0.0698 0.0833 2 B :s -0.3576 -0.0000 -1.1864 2.6010 0.5313 0.2977 0.3303 3 B :s -0.2191 0.0000 0.1335 -1.4723 0.1605 0.0173 0.6484 4 B :s 1.0796 -0.0000 -0.0843 3.2640 -1.2222 0.3519 -0.9552 5 B :pz -0.6027 0.0000 -0.4040 -0.2266 -0.2880 3.1837 -3.9391 6 B :pz -1.2575 -0.0000 -0.7156 -0.5221 0.4062 -4.3541 7.8287 7 B :pz 1.4290 -0.0000 -0.0494 -0.0221 -0.4536 -0.0293 1.2399 8 B :dxx -0.0300 0.0234 0.0099 -0.2026 -0.0027 -0.0254 0.0750 9 B :dyy -0.0300 -0.0234 0.0099 -0.2026 -0.0027 -0.0254 0.0750 10 B :dzz -0.0250 0.0000 0.0394 -0.1940 0.0823 0.0923 0.1161 11 B :dxx -0.2350 -0.5117 0.4583 -1.2477 0.3239 -0.0177 0.2491 12 B :dyy -0.2350 0.5117 0.4583 -1.2477 0.3239 -0.0177 0.2491 13 B :dzz 0.0792 0.0000 -0.7992 -1.7562 -0.2325 0.1447 1.5384 14 B :fxxz 0.0673 -0.0048 0.0289 0.0185 -0.0204 0.2911 -0.3131 15 B :fyyz 0.0673 0.0048 0.0289 0.0185 -0.0204 0.2911 -0.3131 16 B :fzzz 0.1019 0.0000 -0.0293 -0.0169 0.0373 0.3835 -0.4068 17 F :s 0.0121 -0.0000 -0.0604 -0.0363 0.0270 0.0600 0.1661 18 F :s 0.1179 -0.0000 0.0672 -0.0127 -0.0413 0.4868 0.7967 19 F :s 0.1056 -0.0000 0.0487 -0.0046 -0.3158 0.6522 0.8546 20 F :s -0.8360 0.0000 1.2969 1.0681 1.6971 -3.6632 -7.1592 21 F :pz -0.4388 0.0000 -0.0914 -0.0071 -0.2836 0.0311 0.0736 22 F :pz 0.0480 -0.0000 0.2287 0.1251 -1.1156 -0.3295 -0.7153 23 F :pz -0.0241 -0.0000 -1.1332 -0.7839 1.3504 0.7329 2.5350 24 F :dxx 0.0092 -0.0011 0.0152 0.0048 -0.0343 0.0502 0.0566 25 F :dyy 0.0092 0.0011 0.0152 0.0048 -0.0343 0.0502 0.0566 26 F :dzz 0.0085 0.0000 0.0024 0.0007 -0.0272 0.0625 0.0639 27 F :dxx 0.0933 -0.0073 0.0043 -0.0281 -0.2261 0.4842 0.6482 28 F :dyy 0.0933 0.0073 0.0043 -0.0281 -0.2261 0.4842 0.6482 29 F :dzz 0.0495 -0.0000 0.0469 0.0124 -0.2248 0.5108 0.7418 30 F :fxxz -0.0056 0.0003 -0.0149 -0.0062 0.0740 0.0175 0.0429 31 F :fyyz -0.0056 -0.0003 -0.0149 -0.0062 0.0740 0.0175 0.0429 32 F :fzzz -0.0026 -0.0000 -0.0161 -0.0078 0.0755 0.0216 0.0415 Orbital 15 8 B :dxx -0.0356 9 B :dyy 0.0356 11 B :dxx 0.0409 12 B :dyy -0.0409 14 B :fxxz -0.4546 15 B :fyyz 0.4546 27 F :dxx -0.1599 28 F :dyy 0.1599 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.1248 -0.8024 0.2414 -0.1246 0.1789 -4.6260 0.0123 2 B :px 0.0188 0.2386 1.7844 0.1740 -0.3987 6.9655 -0.2747 3 B :px 0.0044 -0.4194 -1.4306 -0.1002 -0.3682 0.6074 0.0509 4 B :dxz -0.0135 -0.0021 0.0106 0.0457 -0.0252 -0.0117 0.5729 5 B :dxz -0.0294 0.0164 -0.0059 -1.1203 -0.5455 0.0636 -0.3701 6 B :fxxx 0.0000 -0.0183 -0.1150 -0.0143 0.0313 -0.4785 -0.0745 7 B :fxyy 0.0000 -0.0183 -0.1150 -0.0143 0.0313 -0.4785 -0.0745 8 B :fxzz -0.0094 -0.0151 -0.1188 -0.0154 -0.0225 -0.4959 0.4518 9 F :px -0.9334 0.2428 -0.0081 0.2547 -0.2388 -0.0526 -0.2661 10 F :px 0.0039 -0.0521 -0.0443 0.1225 -1.3848 -0.0351 0.1458 11 F :px -0.0385 0.0951 0.0516 0.1371 1.7943 -0.0425 0.1251 13 F :dxz 0.0142 0.0066 -0.0108 -0.0066 0.0397 -0.0149 -0.3734 14 F :fxxx -0.0003 0.0040 0.0028 -0.0095 0.0955 0.0017 -0.0131 15 F :fxyy -0.0003 0.0040 0.0028 -0.0095 0.0955 0.0017 -0.0131 16 F :fxzz -0.0020 0.0037 0.0045 -0.0084 0.0951 0.0022 -0.0069 Orbital 8 9 10 11 1 B :px 0.0000 -0.0853 0.3402 -0.4345 2 B :px 0.0000 -0.0888 -5.5178 0.3748 3 B :px 0.0000 0.1412 0.6222 0.2204 4 B :dxz -0.0000 -1.0537 0.0274 0.1617 5 B :dxz 0.0000 0.7222 -0.0984 0.4016 6 B :fxxx -0.2041 -0.0535 0.8680 -0.0800 7 B :fxyy 0.6124 -0.0535 0.8680 -0.0800 8 B :fxzz -0.0000 0.3738 0.7594 0.5113 9 F :px -0.0000 0.0314 -0.0254 -0.1240 10 F :px 0.0000 -0.0770 0.0253 0.3090 11 F :px -0.0000 -0.3564 0.1383 -0.5763 12 F :dxz -0.0000 -0.0119 -0.0017 0.0023 13 F :dxz 0.0000 -0.0712 -0.0614 1.0702 14 F :fxxx -0.0006 0.0108 -0.0019 -0.0226 15 F :fxyy 0.0019 0.0108 -0.0019 -0.0226 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.1248 -0.8024 0.2414 -0.1246 0.1789 -4.6260 0.0123 2 B :py 0.0188 0.2386 1.7844 0.1740 -0.3987 6.9655 -0.2747 3 B :py 0.0044 -0.4194 -1.4306 -0.1002 -0.3682 0.6074 0.0509 4 B :dyz -0.0135 -0.0021 0.0106 0.0457 -0.0252 -0.0117 0.5729 5 B :dyz -0.0294 0.0164 -0.0059 -1.1203 -0.5455 0.0636 -0.3701 6 B :fxxy 0.0000 -0.0183 -0.1150 -0.0143 0.0313 -0.4785 -0.0745 7 B :fyyy 0.0000 -0.0183 -0.1150 -0.0143 0.0313 -0.4785 -0.0745 8 B :fyzz -0.0094 -0.0151 -0.1188 -0.0154 -0.0225 -0.4959 0.4518 9 F :py -0.9334 0.2428 -0.0081 0.2547 -0.2388 -0.0526 -0.2661 10 F :py 0.0039 -0.0521 -0.0443 0.1225 -1.3848 -0.0351 0.1458 11 F :py -0.0385 0.0951 0.0516 0.1371 1.7943 -0.0425 0.1251 13 F :dyz 0.0142 0.0066 -0.0108 -0.0066 0.0397 -0.0149 -0.3734 14 F :fxxy -0.0003 0.0040 0.0028 -0.0095 0.0955 0.0017 -0.0131 15 F :fyyy -0.0003 0.0040 0.0028 -0.0095 0.0955 0.0017 -0.0131 16 F :fyzz -0.0020 0.0037 0.0045 -0.0084 0.0951 0.0022 -0.0069 Orbital 8 9 10 11 1 B :py 0.0000 -0.0853 0.3402 -0.4345 2 B :py -0.0000 -0.0888 -5.5178 0.3748 3 B :py 0.0000 0.1412 0.6222 0.2204 4 B :dyz 0.0000 -1.0537 0.0274 0.1617 5 B :dyz 0.0000 0.7222 -0.0984 0.4016 6 B :fxxy 0.6124 -0.0535 0.8680 -0.0800 7 B :fyyy -0.2041 -0.0535 0.8680 -0.0800 8 B :fyzz -0.0000 0.3738 0.7594 0.5113 9 F :py -0.0000 0.0314 -0.0254 -0.1240 10 F :py 0.0000 -0.0770 0.0253 0.3090 11 F :py -0.0000 -0.3564 0.1383 -0.5763 12 F :dyz -0.0000 -0.0119 -0.0017 0.0023 13 F :dyz 0.0000 -0.0712 -0.0614 1.0702 14 F :fxxy 0.0019 0.0108 -0.0019 -0.0226 15 F :fyyy -0.0006 0.0108 -0.0019 -0.0226 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :dxy -0.0467 -0.0713 1.1927 0.0861 0.0045 -0.0102 2 B :dxy 1.0234 0.0819 -0.6113 -0.1433 0.0198 0.0429 3 B :fxyz 0.0095 -0.9092 -0.0265 -0.4310 0.0688 0.0565 4 F :dxy 0.0021 0.0069 -0.0000 -0.0080 -0.0275 1.1608 5 F :dxy 0.0147 -0.3197 -0.0596 0.9634 0.0056 -0.5883 6 F :fxyz -0.0006 0.0112 -0.0031 0.0026 1.0015 0.0276 Total CPU time used in SIRIUS : 0.44 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 17:52:55 2019 Host name : nazare020.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 : -124.4436000786891867 Iter. 1: Coupled cluster CC2 energy : -124.4430368425800992 Iter. 2: Coupled cluster CC2 energy : -124.4496978944325321 Iter. 3: Coupled cluster CC2 energy : -124.4533734296685736 Iter. 4: Coupled cluster CC2 energy : -124.4538799350417264 Iter. 5: Coupled cluster CC2 energy : -124.4539477879796578 Iter. 6: Coupled cluster CC2 energy : -124.4540204141045336 Iter. 7: Coupled cluster CC2 energy : -124.4540382746423433 Iter. 8: Coupled cluster CC2 energy : -124.4540319152113881 Iter. 9: Coupled cluster CC2 energy : -124.4540315722380086 Iter. 10: Coupled cluster CC2 energy : -124.4540316407860274 Iter. 11: Coupled cluster CC2 energy : -124.4540314774514655 Iter. 12: Coupled cluster CC2 energy : -124.4540314074846066 Iter. 13: Coupled cluster CC2 energy : -124.4540313503030120 Iter. 14: Coupled cluster CC2 energy : -124.4540313183672424 Iter. 15: Coupled cluster CC2 energy : -124.4540313047217381 Iter. 16: Coupled cluster CC2 energy : -124.4540312989856830 CC2 energy converged to within 0.10D-07 is -124.454031298986 Final 2-norm of the CC vector function: 4.50889370D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0829740226 Total MP2 energy: -124.4436000787 Total CC2 energy: -124.4540312990 +--------------------------------------------+ ! 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 0.2613212446 7.1109127892 2 0.2669177864 7.2632024379 3 0.3598115658 9.7909707590 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.192710054379361 @@ 1 2 -124.187113512597534 @@ 1 3 -124.094219733229863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5028 % Double Excitation Contribution : 8.4972 % ||T1||/||T2|| : 3.2816 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 | | 0.655949 | | 3 3 | 1 1 | 151 | | -0.655941 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 4 | 136 84 | 9264 | -0.060475 | | 3 1 3 1 | 1 3 1 4 | 151 84 | 11409 | 0.060476 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.100785 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.100785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.191314 Printed all double excitations greater than 0.058300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3347 % Double Excitation Contribution : 10.6653 % ||T1||/||T2|| : 2.8942 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 | | 0.204222 | | 2 2 | 1 1 | 136 | | 0.624624 | | 3 3 | 1 1 | 151 | | 0.624524 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.097730 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.164558 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.097716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9317 Printed all single excitations greater than 0.189034 Printed all double excitations greater than 0.065316 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3595 % Double Excitation Contribution : 4.6405 % ||T1||/||T2|| : 4.5331 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 | | 0.896209 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.049654 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.048709 | | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.056314 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.056311 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.054773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9041 Printed all single excitations greater than 0.195304 Printed all double excitations greater than 0.043084 -------------------------- 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 0.2514713920 6.8428846652 2 0.2582757829 7.0280415617 3 0.2693398584 7.3291103700 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.202559906995859 @@ 1 2 -124.195755516047399 @@ 1 3 -124.184691440586448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8510 % Double Excitation Contribution (+/-): 1.6287 % / 1.5203 % ||T1||/||T2|| : 5.5458 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 | | 0.671457 | | 3 3 | 1 1 | 151 | | 0.671573 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.077221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.196826 Printed all double excitations greater than 0.035491 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6076 % Double Excitation Contribution (+/-): 1.0086 % / 2.3838 % ||T1||/||T2|| : 5.3364 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 | | 0.673677 | | 3 3 | 1 1 | 151 | | -0.673593 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.086445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.196578 Printed all double excitations greater than 0.036837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2348 % Double Excitation Contribution (+/-): 0.2339 % / 0.5313 % ||T1||/||T2|| : 11.3881 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 | | 0.878181 | | 1 1 | 3 5 | 111 | | 0.446352 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | 0.018581 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.017560 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | 0.018580 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.017560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199233 Printed all double excitations greater than 0.017495 ******************************************************************************* -------------------------- 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. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2102516891 5.7212394936 2 0.3850902163 10.4788378304 3 0.4002418059 10.8911335577 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.243779609861434 @@ 2 2 -124.068941082717231 @@ 2 3 -124.053789493067967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5337 % Double Excitation Contribution : 4.4663 % ||T1||/||T2|| : 4.6249 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 | | -0.208518 | | 2 1 | 1 5 | 61 | | 0.921904 | | 2 1 | 2 5 | 62 | | -0.216074 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | 0.048611 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.066602 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.058075 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.048768 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.052219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.195483 Printed all double excitations greater than 0.042267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1939 % Double Excitation Contribution : 7.8061 % ||T1||/||T2|| : 3.4366 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 | | -0.781523 | | 1 2 | 3 1 | 78 | | -0.236308 | | 2 1 | 1 4 | 46 | | 0.470584 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 8 3 5 | 39 116 | 12459 | 0.057670 | | 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | -0.061831 | | 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | -0.057999 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | 0.104232 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | 0.086520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.192035 Printed all double excitations greater than 0.055879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2175 % Double Excitation Contribution : 7.7825 % ||T1||/||T2|| : 3.4423 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 | | 0.521560 | | 2 1 | 1 4 | 46 | | 0.729385 | | 2 1 | 1 5 | 61 | | 0.235347 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.070753 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.060341 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.057994 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.070774 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.058590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.192060 Printed all double excitations greater than 0.055794 ******************************************************************************* -------------------------- 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. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1100742539 2.9952728146 2 0.3446744183 9.3790680246 3 0.3729313348 10.1479778345 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.343957045082206 @@ 2 2 -124.109356880651177 @@ 2 3 -124.081099964210566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5370 % Double Excitation Contribution (+/-): 0.1117 % / 0.3513 % ||T1||/||T2|| : 14.6627 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 | | 0.936457 | | 2 1 | 2 5 | 62 | | -0.324616 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | -0.013933 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.016252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199536 Printed all double excitations greater than 0.013608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2706 % Double Excitation Contribution (+/-): 0.7624 % / 1.9670 % ||T1||/||T2|| : 5.9698 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 | | 0.910843 | | 2 1 | 2 4 | 47 | | -0.264268 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.045844 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.042849 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.045061 | | 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.034325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.197252 Printed all double excitations greater than 0.033042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4895 % Double Excitation Contribution (+/-): 0.6790 % / 1.8316 % ||T1||/||T2|| : 6.2316 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 | | -0.907532 | | 1 2 | 3 1 | 78 | | -0.301365 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 8 3 5 | 39 116 | (-) 12459 | -0.033378 | | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | -0.055456 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | 0.043043 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | -0.049172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.197474 Printed all double excitations greater than 0.031689 ******************************************************************************* -------------------------- 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. 46 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2102516891 5.7212394936 2 0.3850902163 10.4788378304 3 0.4002418059 10.8911335577 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.243779609861434 @@ 3 2 -124.068941082717231 @@ 3 3 -124.053789493067981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5337 % Double Excitation Contribution : 4.4663 % ||T1||/||T2|| : 4.6249 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 | | -0.208518 | | 3 1 | 1 5 | 61 | | 0.921904 | | 3 1 | 2 5 | 62 | | -0.216074 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | 0.048611 | | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.058075 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.066602 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.048768 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.052219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.195483 Printed all double excitations greater than 0.042267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1939 % Double Excitation Contribution : 7.8061 % ||T1||/||T2|| : 3.4366 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 | | -0.781523 | | 1 3 | 3 1 | 84 | | -0.236308 | | 3 1 | 1 4 | 46 | | 0.470584 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 17 4 5 | 57 125 | 13449 | 0.057670 | | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | 0.086520 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | 0.104232 | | 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | -0.061831 | | 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | -0.057999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.192035 Printed all double excitations greater than 0.055879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2175 % Double Excitation Contribution : 7.7825 % ||T1||/||T2|| : 3.4423 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 | | 0.521560 | | 3 1 | 1 4 | 46 | | 0.729385 | | 3 1 | 1 5 | 61 | | 0.235347 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.060341 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.070753 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.057994 | | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.058590 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.070774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.192060 Printed all double excitations greater than 0.055794 ******************************************************************************* -------------------------- 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. 46 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1100742539 2.9952728146 2 0.3446744183 9.3790680246 3 0.3729313348 10.1479778345 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.343957045082220 @@ 3 2 -124.109356880651177 @@ 3 3 -124.081099964210580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5370 % Double Excitation Contribution (+/-): 0.1117 % / 0.3513 % ||T1||/||T2|| : 14.6627 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 | | 0.936457 | | 3 1 | 2 5 | 62 | | -0.324616 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | -0.013933 | | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.016252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199536 Printed all double excitations greater than 0.013608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2706 % Double Excitation Contribution (+/-): 0.7624 % / 1.9670 % ||T1||/||T2|| : 5.9698 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 | | 0.910843 | | 3 1 | 2 4 | 47 | | -0.264268 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.045061 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.045844 | | 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.034325 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.042849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.197252 Printed all double excitations greater than 0.033042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4895 % Double Excitation Contribution (+/-): 0.6790 % / 1.8316 % ||T1||/||T2|| : 6.2316 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 | | -0.907532 | | 1 3 | 3 1 | 84 | | -0.301365 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 17 4 5 | 57 125 | (-) 13449 | -0.033378 | | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | -0.049172 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | -0.055456 | | 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | -0.043043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.197474 Printed all double excitations greater than 0.031689 ******************************************************************************* -------------------------- 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. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2613219346 7.1109315657 2 0.2628816214 7.1533728006 3 0.5469548560 14.8833987316 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.192709364355338 @@ 4 2 -124.191149677623187 @@ 4 3 -123.907076443003561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6159 % Double Excitation Contribution : 10.3841 % ||T1||/||T2|| : 2.9377 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 | | 0.649095 | | 3 2 | 1 1 | 31 | | 0.649197 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.095902 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.095888 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.103579 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.103593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.189331 Printed all double excitations greater than 0.064449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2872 % Double Excitation Contribution : 9.7128 % ||T1||/||T2|| : 3.0489 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 | | -0.651596 | | 3 2 | 1 1 | 31 | | 0.651693 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.092203 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.092188 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.092188 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.092203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.190039 Printed all double excitations greater than 0.062331 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7783 % Double Excitation Contribution : 10.2217 % ||T1||/||T2|| : 2.9636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.647817 | | 3 2 | 2 1 | 32 | | 0.647918 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.100138 | | 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.100152 | | 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.091279 | | 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.091267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.189503 Printed all double excitations greater than 0.063943 ******************************************************************************* -------------------------- 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. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2582765845 7.0280633734 2 0.2624186085 7.1407735802 3 0.5478667297 14.9082120771 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.195754714480572 @@ 4 2 -124.191612690469952 @@ 4 3 -123.906164569307990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6076 % Double Excitation Contribution (+/-): 1.0086 % / 2.3838 % ||T1||/||T2|| : 5.3365 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 | | 0.673659 | | 3 2 | 1 1 | 31 | | 0.673612 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.041222 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.041225 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.045223 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.045221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.196578 Printed all double excitations greater than 0.036837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3552 % Double Excitation Contribution (+/-): 1.0335 % / 2.6112 % ||T1||/||T2|| : 5.1417 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 | | -0.673382 | | 3 2 | 1 1 | 31 | | 0.673393 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.043606 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.043604 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.051600 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.051601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.196321 Printed all double excitations greater than 0.038183 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0654 % Double Excitation Contribution (+/-): 1.2835 % / 2.6511 % ||T1||/||T2|| : 4.9412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 47 | | 0.671249 | | 3 2 | 2 1 | 32 | | 0.671080 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.039715 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.051133 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.051117 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.046522 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.039726 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.046537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.196026 Printed all double excitations greater than 0.039672 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 : -124.4540312989856830 Iter. 1: Coupled cluster CCSD energy : -124.4416787949448491 Iter. 2: Coupled cluster CCSD energy : -124.4503832861205694 Iter. 3: Coupled cluster CCSD energy : -124.4560908220530138 Iter. 4: Coupled cluster CCSD energy : -124.4553910148378861 Iter. 5: Coupled cluster CCSD energy : -124.4554973828254703 Iter. 6: Coupled cluster CCSD energy : -124.4553793941757505 Iter. 7: Coupled cluster CCSD energy : -124.4553419828735343 Iter. 8: Coupled cluster CCSD energy : -124.4553390006586540 Iter. 9: Coupled cluster CCSD energy : -124.4553407201108826 Iter. 10: Coupled cluster CCSD energy : -124.4553395535943707 Iter. 11: Coupled cluster CCSD energy : -124.4553399476534423 Iter. 12: Coupled cluster CCSD energy : -124.4553397880766568 Iter. 13: Coupled cluster CCSD energy : -124.4553397900705534 CCSD energy converged to within 0.10D-07 is -124.455339790071 Final 2-norm of the CC vector function: 2.15460633D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0829740226 Total RSTAR energy: -124.4540312990 Total CCSD energy: -124.4553397901 +--------------------------------------------+ ! 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 0.2891579266 7.8683874377 2 0.3114491847 8.4749634275 3 0.3726475484 10.1402556134 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.166181863484582 @@ 1 2 -124.143890605343188 @@ 1 3 -124.082692241708102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9719 % Double Excitation Contribution : 8.0281 % ||T1||/||T2|| : 3.3847 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 | | 0.657924 | | 3 3 | 1 1 | 151 | | -0.657924 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.062986 | | 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | 0.057716 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.062986 | | 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | -0.057716 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.062354 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.062354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.191804 Printed all double excitations greater than 0.056668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9036 % Double Excitation Contribution : 7.0964 % ||T1||/||T2|| : 3.6182 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 | | 0.435982 | | 2 2 | 1 1 | 136 | | 0.567843 | | 3 3 | 1 1 | 151 | | 0.567843 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.054427 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.054427 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.079385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9204 Printed all single excitations greater than 0.192773 Printed all double excitations greater than 0.053278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9254 % Double Excitation Contribution : 9.0746 % ||T1||/||T2|| : 3.1654 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 | | 0.752905 | | 1 1 | 2 5 | 110 | | -0.230935 | | 2 2 | 1 1 | 136 | | -0.341769 | | 3 3 | 1 1 | 151 | | -0.341769 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.078726 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.089807 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.087736 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.089807 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.087736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.190710 Printed all double excitations greater than 0.060248 -------------------------- 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 0.2742400048 7.4624501373 2 0.2748437571 7.4788790720 3 0.2843466486 7.7374659031 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.181099785234238 @@ 1 2 -124.180496032975228 @@ 1 3 -124.170993141497945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9776 % Double Excitation Contribution (+/-): 0.1836 % / 0.8389 % ||T1||/||T2|| : 9.8390 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 | | 0.874744 | | 1 1 | 3 5 | 111 | | 0.453856 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 3 | 111 55 | (-) 6160 | 0.004388 | | 1 1 1 1 | 2 1 4 4 | 83 82 | (-) 3485 | -0.005870 | | 1 1 1 1 | 3 1 4 4 | 84 82 | (-) 3568 | 0.010901 | | 1 1 1 1 | 7 1 4 4 | 88 82 | (-) 3910 | 0.008897 | | 1 1 1 1 | 1 1 5 4 | 109 82 | (-) 5968 | -0.017898 | | 1 1 1 1 | 2 1 5 4 | 110 82 | (-) 6077 | -0.005520 | | 1 1 1 1 | 3 1 5 4 | 111 82 | (+) 6187 | -0.011558 | | 1 1 1 1 | 3 1 5 4 | 111 82 | (-) 6187 | -0.016951 | | 1 1 1 1 | 6 1 5 4 | 114 82 | (-) 6523 | -0.004748 | | 1 1 1 1 | 7 1 5 4 | 115 82 | (-) 6637 | -0.006405 | | 1 1 1 1 | 14 1 5 4 | 122 82 | (-) 7463 | 0.004541 | | 1 1 1 1 | 3 2 4 4 | 84 83 | (-) 3569 | 0.004226 | | 1 1 1 1 | 3 2 5 4 | 111 83 | (-) 6188 | -0.004487 | | 1 1 1 1 | 1 3 5 4 | 109 84 | (-) 5970 | -0.005050 | | 1 1 1 1 | 2 3 5 4 | 110 84 | (-) 6079 | -0.006057 | | 1 1 1 1 | 5 3 5 4 | 113 84 | (+) 6412 | 0.004587 | | 1 1 1 1 | 6 3 5 4 | 114 84 | (+) 6525 | -0.004098 | | 1 1 1 1 | 6 3 5 4 | 114 84 | (-) 6525 | -0.004733 | | 1 1 1 1 | 7 3 5 4 | 115 84 | (+) 6639 | -0.004166 | | 1 1 1 1 | 8 3 5 4 | 116 84 | (-) 6754 | -0.004762 | | 1 1 1 1 | 14 3 5 4 | 122 84 | (-) 7465 | 0.005300 | | 1 1 1 1 | 3 5 5 4 | 111 86 | (-) 6191 | 0.008053 | | 1 1 1 1 | 7 7 5 4 | 115 88 | (-) 6643 | -0.004444 | | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.017911 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.015139 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.013112 | | 1 1 1 1 | 6 1 5 5 | 114 109 | (-) 6550 | -0.008419 | | 1 1 1 1 | 7 1 5 5 | 115 109 | (-) 6664 | 0.007133 | | 1 1 1 1 | 8 1 5 5 | 116 109 | (-) 6779 | 0.005371 | | 1 1 1 1 | 11 1 5 5 | 119 109 | (-) 7130 | -0.009213 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.004059 | | 1 1 1 1 | 5 3 5 5 | 113 111 | (-) 6439 | 0.010374 | | 1 1 1 1 | 6 3 5 5 | 114 111 | (-) 6552 | 0.005971 | | 1 1 1 1 | 7 3 5 5 | 115 111 | (-) 6666 | 0.004773 | | 1 1 1 1 | 11 3 5 5 | 119 111 | (-) 7132 | -0.008101 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | 0.014309 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.017459 | | 2 1 2 1 | 2 1 1 4 | 137 82 | (-) 9398 | -0.004823 | | 2 1 2 1 | 3 1 1 4 | 138 82 | (+) 9535 | 0.006582 | | 2 1 2 1 | 3 1 1 4 | 138 82 | (-) 9535 | 0.007532 | | 2 1 2 1 | 4 1 1 4 | 139 82 | (+) 9673 | -0.006576 | | 2 1 2 1 | 4 1 1 4 | 139 82 | (-) 9673 | -0.008439 | | 2 1 2 1 | 1 3 1 4 | 136 84 | (+) 9264 | 0.008541 | | 2 1 2 1 | 1 3 1 4 | 136 84 | (-) 9264 | 0.008162 | | 2 1 2 1 | 4 3 1 4 | 139 84 | (-) 9675 | -0.004281 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | 0.004882 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.011411 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.005690 | | 2 1 2 1 | 1 3 1 5 | 136 111 | (-) 9291 | 0.005226 | | 2 1 2 1 | 4 3 1 5 | 139 111 | (-) 9702 | -0.005623 | | 2 1 2 1 | 1 5 1 5 | 136 113 | (+) 9293 | 0.004186 | | 2 1 2 1 | 1 5 1 5 | 136 113 | (-) 9293 | 0.005386 | | 2 1 2 1 | 4 7 1 5 | 139 115 | (-) 9706 | -0.004535 | | 2 1 2 1 | 1 8 1 5 | 136 116 | (+) 9296 | 0.004058 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | 0.014309 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.017459 | | 3 1 3 1 | 2 1 1 4 | 152 82 | (-) 11558 | -0.004823 | | 3 1 3 1 | 3 1 1 4 | 153 82 | (+) 11710 | 0.006582 | | 3 1 3 1 | 3 1 1 4 | 153 82 | (-) 11710 | 0.007532 | | 3 1 3 1 | 4 1 1 4 | 154 82 | (+) 11863 | -0.006576 | | 3 1 3 1 | 4 1 1 4 | 154 82 | (-) 11863 | -0.008439 | | 3 1 3 1 | 1 3 1 4 | 151 84 | (+) 11409 | 0.008541 | | 3 1 3 1 | 1 3 1 4 | 151 84 | (-) 11409 | 0.008162 | | 3 1 3 1 | 4 3 1 4 | 154 84 | (-) 11865 | -0.004281 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.004882 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.011411 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.005690 | | 3 1 3 1 | 1 3 1 5 | 151 111 | (-) 11436 | 0.005226 | | 3 1 3 1 | 4 3 1 5 | 154 111 | (-) 11892 | -0.005623 | | 3 1 3 1 | 1 5 1 5 | 151 113 | (+) 11438 | 0.004186 | | 3 1 3 1 | 1 5 1 5 | 151 113 | (-) 11438 | 0.005386 | | 3 1 3 1 | 4 7 1 5 | 154 115 | (-) 11896 | -0.004535 | | 3 1 3 1 | 1 8 1 5 | 151 116 | (+) 11441 | 0.004058 | | 2 2 1 1 | 1 1 5 4 | 61 46 | (-) 15571 | 0.013521 | | 2 2 1 1 | 2 1 5 4 | 62 46 | (-) 15632 | -0.006493 | | 2 2 1 1 | 3 1 5 4 | 63 46 | (-) 15694 | 0.011832 | | 2 2 1 1 | 8 1 5 4 | 68 46 | (-) 16019 | 0.004502 | | 2 2 1 1 | 1 2 5 4 | 61 47 | (-) 15572 | -0.008536 | | 2 2 1 1 | 2 2 5 4 | 62 47 | (-) 15633 | 0.004643 | | 2 2 1 1 | 3 2 5 4 | 63 47 | (-) 15695 | -0.007124 | | 2 2 1 1 | 1 3 5 4 | 61 48 | (-) 15573 | 0.007073 | | 2 2 1 1 | 3 1 5 5 | 63 61 | (-) 15709 | 0.015060 | | 2 2 1 1 | 8 1 5 5 | 68 61 | (-) 16034 | 0.005019 | | 2 2 1 1 | 3 2 5 5 | 63 62 | (-) 15710 | -0.007258 | | 1 2 2 1 | 1 1 1 4 | 76 46 | (-) 16591 | -0.006169 | | 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | -0.012381 | | 1 2 2 1 | 3 1 1 5 | 78 61 | (-) 16759 | -0.005079 | | 1 2 2 1 | 4 1 1 5 | 79 61 | (-) 16837 | -0.004166 | | 1 2 2 1 | 1 2 1 5 | 76 62 | (-) 16607 | 0.005924 | | 4 2 3 1 | 1 1 1 5 | 103 61 | (-) 19009 | 0.004166 | | 3 3 1 1 | 1 1 5 4 | 61 46 | (-) 21457 | 0.013521 | | 3 3 1 1 | 2 1 5 4 | 62 46 | (-) 21518 | -0.006493 | | 3 3 1 1 | 3 1 5 4 | 63 46 | (-) 21580 | 0.011832 | | 3 3 1 1 | 8 1 5 4 | 68 46 | (-) 21905 | 0.004502 | | 3 3 1 1 | 1 2 5 4 | 61 47 | (-) 21458 | -0.008536 | | 3 3 1 1 | 2 2 5 4 | 62 47 | (-) 21519 | 0.004643 | | 3 3 1 1 | 3 2 5 4 | 63 47 | (-) 21581 | -0.007124 | | 3 3 1 1 | 1 3 5 4 | 61 48 | (-) 21459 | 0.007073 | | 3 3 1 1 | 3 1 5 5 | 63 61 | (-) 21595 | 0.015060 | | 3 3 1 1 | 8 1 5 5 | 68 61 | (-) 21920 | 0.005019 | | 3 3 1 1 | 3 2 5 5 | 63 62 | (-) 21596 | -0.007258 | | 4 3 2 1 | 1 1 1 5 | 76 61 | (-) 22492 | 0.004166 | | 1 3 3 1 | 1 1 1 4 | 82 46 | (-) 22948 | -0.006169 | | 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | -0.012381 | | 1 3 3 1 | 3 1 1 5 | 84 61 | (-) 23128 | -0.005079 | | 1 3 3 1 | 4 1 1 5 | 85 61 | (-) 23212 | 0.004166 | | 1 3 3 1 | 1 2 1 5 | 82 62 | (-) 22964 | 0.005924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198975 Printed all double excitations greater than 0.004045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7386 % Double Excitation Contribution (+/-): 0.3706 % / 0.8909 % ||T1||/||T2|| : 8.8473 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 | | 0.780224 | | 1 1 | 3 5 | 111 | | 0.401157 | | 2 2 | 1 1 | 136 | | 0.313129 | | 3 3 | 1 1 | 151 | | 0.313129 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 83 82 | (-) 3485 | -0.005055 | | 1 1 1 1 | 3 1 4 4 | 84 82 | (-) 3568 | 0.009565 | | 1 1 1 1 | 7 1 4 4 | 88 82 | (-) 3910 | 0.007581 | | 1 1 1 1 | 1 1 5 4 | 109 82 | (-) 5968 | -0.015083 | | 1 1 1 1 | 2 1 5 4 | 110 82 | (-) 6077 | -0.004601 | | 1 1 1 1 | 3 1 5 4 | 111 82 | (+) 6187 | -0.010323 | | 1 1 1 1 | 3 1 5 4 | 111 82 | (-) 6187 | -0.014356 | | 1 1 1 1 | 7 1 5 4 | 115 82 | (-) 6637 | -0.005613 | | 1 1 1 1 | 2 3 5 4 | 110 84 | (-) 6079 | -0.004675 | | 1 1 1 1 | 14 3 5 4 | 122 84 | (-) 7465 | 0.004635 | | 1 1 1 1 | 3 5 5 4 | 111 86 | (-) 6191 | 0.006977 | | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.016260 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.013712 | | 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.011781 | | 1 1 1 1 | 6 1 5 5 | 114 109 | (-) 6550 | -0.007635 | | 1 1 1 1 | 7 1 5 5 | 115 109 | (-) 6664 | 0.006358 | | 1 1 1 1 | 8 1 5 5 | 116 109 | (-) 6779 | 0.004819 | | 1 1 1 1 | 11 1 5 5 | 119 109 | (-) 7130 | -0.008241 | | 1 1 1 1 | 5 3 5 5 | 113 111 | (-) 6439 | 0.009309 | | 1 1 1 1 | 6 3 5 5 | 114 111 | (-) 6552 | 0.005314 | | 1 1 1 1 | 11 3 5 5 | 119 111 | (-) 7132 | -0.007219 | | 2 1 2 1 | 1 1 1 3 | 136 55 | (-) 9235 | -0.005953 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | 0.008244 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.021055 | | 2 1 2 1 | 2 1 1 4 | 137 82 | (-) 9398 | -0.006806 | | 2 1 2 1 | 3 1 1 4 | 138 82 | (+) 9535 | 0.004814 | | 2 1 2 1 | 3 1 1 4 | 138 82 | (-) 9535 | 0.008669 | | 2 1 2 1 | 4 1 1 4 | 139 82 | (+) 9673 | -0.005329 | | 2 1 2 1 | 4 1 1 4 | 139 82 | (-) 9673 | -0.007086 | | 2 1 2 1 | 1 3 1 4 | 136 84 | (-) 9264 | 0.017633 | | 2 1 2 1 | 2 3 1 4 | 137 84 | (-) 9400 | -0.005187 | | 2 1 2 1 | 3 3 1 4 | 138 84 | (-) 9537 | 0.005743 | | 2 1 2 1 | 1 7 1 4 | 136 88 | (-) 9268 | 0.007697 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | 0.022153 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.006434 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (+) 9425 | -0.006630 | | 2 1 2 1 | 2 2 1 5 | 137 110 | (-) 9426 | 0.004499 | | 2 1 2 1 | 1 3 1 5 | 136 111 | (+) 9291 | 0.015489 | | 2 1 2 1 | 1 3 1 5 | 136 111 | (-) 9291 | -0.010533 | | 2 1 2 1 | 2 3 1 5 | 137 111 | (-) 9427 | 0.006701 | | 2 1 2 1 | 4 3 1 5 | 139 111 | (-) 9702 | -0.004623 | | 2 1 2 1 | 1 5 1 5 | 136 113 | (+) 9293 | 0.006274 | | 2 1 2 1 | 1 7 1 5 | 136 115 | (+) 9295 | 0.006770 | | 2 1 2 1 | 1 8 1 5 | 136 116 | (+) 9296 | 0.004526 | | 3 1 3 1 | 1 1 1 3 | 151 55 | (-) 11380 | -0.005953 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | 0.008244 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.021055 | | 3 1 3 1 | 2 1 1 4 | 152 82 | (-) 11558 | -0.006806 | | 3 1 3 1 | 3 1 1 4 | 153 82 | (+) 11710 | 0.004814 | | 3 1 3 1 | 3 1 1 4 | 153 82 | (-) 11710 | 0.008669 | | 3 1 3 1 | 4 1 1 4 | 154 82 | (+) 11863 | -0.005329 | | 3 1 3 1 | 4 1 1 4 | 154 82 | (-) 11863 | -0.007086 | | 3 1 3 1 | 1 3 1 4 | 151 84 | (-) 11409 | 0.017633 | | 3 1 3 1 | 2 3 1 4 | 152 84 | (-) 11560 | -0.005187 | | 3 1 3 1 | 3 3 1 4 | 153 84 | (-) 11712 | 0.005743 | | 3 1 3 1 | 1 7 1 4 | 151 88 | (-) 11413 | 0.007697 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.022153 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.006434 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (+) 11585 | -0.006630 | | 3 1 3 1 | 2 2 1 5 | 152 110 | (-) 11586 | 0.004499 | | 3 1 3 1 | 1 3 1 5 | 151 111 | (+) 11436 | 0.015489 | | 3 1 3 1 | 1 3 1 5 | 151 111 | (-) 11436 | -0.010533 | | 3 1 3 1 | 2 3 1 5 | 152 111 | (-) 11587 | 0.006701 | | 3 1 3 1 | 4 3 1 5 | 154 111 | (-) 11892 | -0.004623 | | 3 1 3 1 | 1 5 1 5 | 151 113 | (+) 11438 | 0.006274 | | 3 1 3 1 | 1 7 1 5 | 151 115 | (+) 11440 | 0.006770 | | 3 1 3 1 | 1 8 1 5 | 151 116 | (+) 11441 | 0.004526 | | 2 2 2 2 | 3 1 1 1 | 138 136 | (-) 9589 | -0.007195 | | 2 2 2 2 | 4 1 1 1 | 139 136 | (-) 9727 | 0.010170 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.019083 | | 3 2 3 2 | 3 1 1 1 | 153 136 | (+) 11764 | -0.005962 | | 3 2 3 2 | 3 1 1 1 | 153 136 | (-) 11764 | -0.005426 | | 3 2 3 2 | 4 1 1 1 | 154 136 | (+) 11917 | 0.006074 | | 3 2 3 2 | 4 1 1 1 | 154 136 | (-) 11917 | 0.007442 | | 3 2 3 2 | 1 3 1 1 | 151 138 | (+) 11463 | -0.005962 | | 3 2 3 2 | 1 3 1 1 | 151 138 | (-) 11463 | 0.005426 | | 3 2 3 2 | 1 4 1 1 | 151 139 | (+) 11464 | 0.006074 | | 3 2 3 2 | 1 4 1 1 | 151 139 | (-) 11464 | -0.007442 | | 3 3 3 3 | 3 1 1 1 | 153 151 | (-) 11779 | -0.007195 | | 3 3 3 3 | 4 1 1 1 | 154 151 | (-) 11932 | 0.010170 | | 2 2 1 1 | 1 1 5 4 | 61 46 | (-) 15571 | 0.013530 | | 2 2 1 1 | 2 1 5 4 | 62 46 | (-) 15632 | -0.006959 | | 2 2 1 1 | 3 1 5 4 | 63 46 | (-) 15694 | 0.010836 | | 2 2 1 1 | 1 2 5 4 | 61 47 | (-) 15572 | -0.007225 | | 2 2 1 1 | 3 2 5 4 | 63 47 | (-) 15695 | -0.006347 | | 2 2 1 1 | 1 3 5 4 | 61 48 | (-) 15573 | 0.005377 | | 2 2 1 1 | 3 1 5 5 | 63 61 | (-) 15709 | 0.012518 | | 2 2 1 1 | 3 2 5 5 | 63 62 | (-) 15710 | -0.006353 | | 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | -0.005108 | | 3 3 1 1 | 1 1 5 4 | 61 46 | (-) 21457 | 0.013530 | | 3 3 1 1 | 2 1 5 4 | 62 46 | (-) 21518 | -0.006959 | | 3 3 1 1 | 3 1 5 4 | 63 46 | (-) 21580 | 0.010836 | | 3 3 1 1 | 1 2 5 4 | 61 47 | (-) 21458 | -0.007225 | | 3 3 1 1 | 3 2 5 4 | 63 47 | (-) 21581 | -0.006347 | | 3 3 1 1 | 1 3 5 4 | 61 48 | (-) 21459 | 0.005377 | | 3 3 1 1 | 3 1 5 5 | 63 61 | (-) 21595 | 0.012518 | | 3 3 1 1 | 3 2 5 5 | 63 62 | (-) 21596 | -0.006353 | | 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | -0.005108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198735 Printed all double excitations greater than 0.004493 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3808 % Double Excitation Contribution (+/-): 0.7464 % / 1.8728 % ||T1||/||T2|| : 6.0975 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 | | 0.676149 | | 3 3 | 1 1 | 151 | | -0.676148 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | 0.033514 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.033264 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.033514 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.033264 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.049821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.197363 Printed all double excitations greater than 0.032368 ******************************************************************************* -------------------------- 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 0.2139804940 5.8227054355 2 0.3906211782 10.6293429610 3 0.4076497891 11.0927150354 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.241359296075970 @@ 2 2 -124.064718611852285 @@ 2 3 -124.047690000930515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8438 % Double Excitation Contribution : 6.1562 % ||T1||/||T2|| : 3.9043 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 | | 0.917030 | | 2 1 | 2 5 | 62 | | -0.223294 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.079028 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.065326 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.063858 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.065290 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.062196 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.062196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.193746 Printed all double excitations greater than 0.049623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3862 % Double Excitation Contribution : 9.6138 % ||T1||/||T2|| : 3.0662 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 | | -0.765947 | | 1 2 | 3 1 | 78 | | -0.287326 | | 2 1 | 1 4 | 46 | | 0.453892 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.098383 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.065950 | | 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | -0.093966 | | 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | -0.078442 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.081263 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | 0.070160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.190143 Printed all double excitations greater than 0.062012 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7625 % Double Excitation Contribution : 10.2375 % ||T1||/||T2|| : 2.9611 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 | | 0.505500 | | 1 2 | 3 1 | 78 | | 0.199802 | | 2 1 | 1 4 | 46 | | 0.726225 | | 2 1 | 1 5 | 61 | | 0.195324 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.102804 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.099900 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.076735 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.070469 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.073310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.189486 Printed all double excitations greater than 0.063992 ******************************************************************************* -------------------------- 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 0.1180458667 3.2121914329 2 0.3535381699 9.6202629741 3 0.3773515485 10.2682579680 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.337293923378780 @@ 2 2 -124.101801620167890 @@ 2 3 -124.077988241587093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3836 % Double Excitation Contribution (+/-): 0.0909 % / 0.5255 % ||T1||/||T2|| : 12.6973 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 | | 0.935344 | | 2 1 | 2 5 | 62 | | -0.324758 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.019079 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.021202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199383 Printed all double excitations greater than 0.015703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1628 % Double Excitation Contribution (+/-): 0.4988 % / 2.3384 % ||T1||/||T2|| : 5.8520 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 | | 0.252785 | | 2 1 | 1 4 | 46 | | 0.889940 | | 2 1 | 2 4 | 47 | | -0.260228 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.047020 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.039170 | | 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | -0.047223 | | 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.049113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.197142 Printed all double excitations greater than 0.033688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6889 % Double Excitation Contribution (+/-): 0.3761 % / 1.9350 % ||T1||/||T2|| : 6.5015 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 | | -0.873071 | | 1 2 | 3 1 | 78 | | -0.347732 | | 2 1 | 1 4 | 46 | | 0.248432 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 5 5 | 64 116 | (-) 12484 | 0.041415 | | 2 1 1 1 | 6 8 5 5 | 66 116 | (-) 12486 | 0.040454 | | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | -0.038213 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | -0.031155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.197675 Printed all double excitations greater than 0.030404 ******************************************************************************* -------------------------- 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 0.2139804940 5.8227054355 2 0.3906211782 10.6293429610 3 0.4076497891 11.0927150354 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.241359296075984 @@ 3 2 -124.064718611852285 @@ 3 3 -124.047690000930515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8438 % Double Excitation Contribution : 6.1562 % ||T1||/||T2|| : 3.9043 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 | | 0.917030 | | 3 1 | 2 5 | 62 | | -0.223294 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.079028 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.065326 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.062196 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.063858 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.065290 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.062196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.193746 Printed all double excitations greater than 0.049623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3862 % Double Excitation Contribution : 9.6138 % ||T1||/||T2|| : 3.0662 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 | | -0.765947 | | 1 3 | 3 1 | 84 | | -0.287326 | | 3 1 | 1 4 | 46 | | 0.453892 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.098383 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.065950 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.081263 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | 0.070160 | | 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | -0.093966 | | 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | -0.078442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.190143 Printed all double excitations greater than 0.062012 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7625 % Double Excitation Contribution : 10.2375 % ||T1||/||T2|| : 2.9611 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 | | 0.505500 | | 1 3 | 3 1 | 84 | | 0.199802 | | 3 1 | 1 4 | 46 | | 0.726225 | | 3 1 | 1 5 | 61 | | 0.195324 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.102804 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.099900 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.073310 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.076735 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.070469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.189486 Printed all double excitations greater than 0.063992 ******************************************************************************* -------------------------- 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 0.1180458667 3.2121914329 2 0.3535381699 9.6202629741 3 0.3773515485 10.2682579680 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.337293923378795 @@ 3 2 -124.101801620167890 @@ 3 3 -124.077988241587093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3836 % Double Excitation Contribution (+/-): 0.0909 % / 0.5255 % ||T1||/||T2|| : 12.6973 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 | | 0.935344 | | 3 1 | 2 5 | 62 | | -0.324758 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.019079 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.021202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199383 Printed all double excitations greater than 0.015703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1628 % Double Excitation Contribution (+/-): 0.4988 % / 2.3384 % ||T1||/||T2|| : 5.8520 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 | | 0.252785 | | 3 1 | 1 4 | 46 | | 0.889940 | | 3 1 | 2 4 | 47 | | -0.260228 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.047020 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.039170 | | 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | -0.047223 | | 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.049113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.197142 Printed all double excitations greater than 0.033688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6889 % Double Excitation Contribution (+/-): 0.3761 % / 1.9350 % ||T1||/||T2|| : 6.5015 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 | | -0.873071 | | 1 3 | 3 1 | 84 | | -0.347732 | | 3 1 | 1 4 | 46 | | 0.248432 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | -0.031155 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | -0.038213 | | 1 1 3 1 | 1 17 1 5 | 82 125 | (-) 13474 | 0.041415 | | 1 1 3 1 | 3 17 1 5 | 84 125 | (-) 13476 | 0.040454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.197675 Printed all double excitations greater than 0.030404 ******************************************************************************* -------------------------- 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 0.2891562641 7.8683421998 2 0.2918670530 7.9421065180 3 0.4187760358 11.3954756067 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.166183525947332 @@ 4 2 -124.163472737047172 @@ 4 3 -124.036563754320227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8211 % Double Excitation Contribution : 9.1789 % ||T1||/||T2|| : 3.1456 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 | | 0.653794 | | 3 2 | 1 1 | 31 | | 0.653794 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.095039 | | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.062602 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.065478 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.062602 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.065478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.190600 Printed all double excitations greater than 0.060593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5712 % Double Excitation Contribution : 7.4288 % ||T1||/||T2|| : 3.5300 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 | | -0.660282 | | 3 2 | 1 1 | 31 | | 0.660282 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.063775 | | 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | 0.058117 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.055932 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.055932 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.055932 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.063775 | | 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | -0.058117 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.055932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.192428 Printed all double excitations greater than 0.054512 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.2679 % Double Excitation Contribution : 90.7321 % ||T1||/||T2|| : 0.3196 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 | | 0.088670 | | 3 2 | 1 1 | 31 | | 0.088670 | | 4 1 | 1 5 | 25 | | -0.269691 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.845410 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.264516 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.264516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.060886 Printed all double excitations greater than 0.190507 ******************************************************************************* -------------------------- 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 0.2843476230 7.7374924180 2 0.2884638915 7.8495017827 3 0.3969068892 10.8003858589 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.170992167092791 @@ 4 2 -124.166875898555830 @@ 4 3 -124.058432900821018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3807 % Double Excitation Contribution (+/-): 0.7467 % / 1.8726 % ||T1||/||T2|| : 6.0974 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 | | 0.676146 | | 3 2 | 1 1 | 31 | | 0.676146 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.033533 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.033261 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.033533 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.033261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.197363 Printed all double excitations greater than 0.032368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7435 % Double Excitation Contribution (+/-): 0.7605 % / 2.4959 % ||T1||/||T2|| : 5.4505 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 | | -0.674927 | | 3 2 | 1 1 | 31 | | 0.674927 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.056061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.196717 Printed all double excitations greater than 0.036091 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.8832 % Double Excitation Contribution (+/-): 2.9355 % / 88.1813 % ||T1||/||T2|| : 0.3122 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 | | -0.205450 | | 3 2 | 1 1 | 31 | | 0.205450 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.829858 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.277045 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.277045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.059609 Printed all double excitations greater than 0.190910 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 : -124.4553397900705534 Iter. 1: Coupled cluster CC3 energy : -124.4713666064158701 Iter. 2: Coupled cluster CC3 energy : -124.4704133228345739 Iter. 3: Coupled cluster CC3 energy : -124.4714772053373224 Iter. 4: Coupled cluster CC3 energy : -124.4719599748108578 Iter. 5: Coupled cluster CC3 energy : -124.4719390118811617 Iter. 6: Coupled cluster CC3 energy : -124.4719041135614788 Iter. 7: Coupled cluster CC3 energy : -124.4719146788392408 Iter. 8: Coupled cluster CC3 energy : -124.4719131404505532 Iter. 9: Coupled cluster CC3 energy : -124.4719132127078325 Iter. 10: Coupled cluster CC3 energy : -124.4719133400552948 Iter. 11: Coupled cluster CC3 energy : -124.4719133243394964 Iter. 12: Coupled cluster CC3 energy : -124.4719133266475097 CC3 energy converged to within 0.10D-07 is -124.471913326648 Final 2-norm of the CC vector function: 5.25340862D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0829740226 Total RSTAR energy: -124.4553397901 Total CC3 energy: -124.4719133266 +--------------------------------------------+ ! 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= 0.372648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2708775461 7.3709529816 2 0.2840817542 7.7302577599 3 0.3623828465 9.8609388677 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.201035780515582 @@ 1 2 -124.187831572472618 @@ 1 3 -124.109530480131326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4484 % Double Excitation Contribution : 14.5516 % ||T1||/||T2|| : 2.4232 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 | | 0.631027 | | 3 3 | 1 1 | 151 | | -0.631027 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.098889 | | 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | 0.082649 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.098889 | | 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | -0.082649 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.113604 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.113604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9249 Printed all single excitations greater than 0.184877 Printed all double excitations greater than 0.076293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4230 % Double Excitation Contribution : 16.5770 % ||T1||/||T2|| : 2.2433 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 | | 0.363489 | | 2 2 | 1 1 | 136 | | 0.552087 | | 3 3 | 1 1 | 151 | | 0.552087 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.092734 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.092734 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.108258 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.196600 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.108258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9061 Printed all single excitations greater than 0.182672 Printed all double excitations greater than 0.081430 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0077 % Double Excitation Contribution : 12.9923 % ||T1||/||T2|| : 2.5878 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 | | 0.819476 | | 1 1 | 2 5 | 110 | | -0.253305 | | 2 2 | 1 1 | 136 | | -0.205958 | | 3 3 | 1 1 | 151 | | -0.205958 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.087282 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.080454 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.123015 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.107455 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.123015 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.107455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.186556 Printed all double excitations greater than 0.072090 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= 0.362383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271015 7.374704 2 0.284338 7.737235 3 0.362451 9.862805 Converged root to diff. -0.000069 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.109461889387248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5020 % Double Excitation Contribution : 14.4980 % ||T1||/||T2|| : 2.4285 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 | | 0.631237 | | 3 3 | 1 1 | 151 | | -0.631237 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.098649 | | 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | 0.082488 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.098649 | | 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | -0.082488 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.113170 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.113170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9250 Printed all single excitations greater than 0.184935 Printed all double excitations greater than 0.076152 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5305 % Double Excitation Contribution : 16.4695 % ||T1||/||T2|| : 2.2521 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 | | 0.363790 | | 2 2 | 1 1 | 136 | | 0.552480 | | 3 3 | 1 1 | 151 | | 0.552480 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.092439 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.092439 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.107752 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.195397 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.107752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9063 Printed all single excitations greater than 0.182790 Printed all double excitations greater than 0.081165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0291 % Double Excitation Contribution : 12.9709 % ||T1||/||T2|| : 2.5903 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 | | 0.819117 | | 1 1 | 2 5 | 110 | | -0.253329 | | 2 2 | 1 1 | 136 | | -0.206862 | | 3 3 | 1 1 | 151 | | -0.206862 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.087229 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.080137 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.122907 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.107408 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.122907 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.107408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.186579 Printed all double excitations greater than 0.072030 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= 0.284338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272021 7.402073 2 0.286127 7.785918 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= 0.286127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271998 7.401444 2 0.286092 7.784960 Converged root to diff. 0.000035 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.185821297338819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8881 % Double Excitation Contribution : 14.1119 % ||T1||/||T2|| : 2.4670 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 | | 0.632813 | | 3 3 | 1 1 | 151 | | -0.632813 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.096784 | | 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | 0.081385 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.096784 | | 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | -0.081385 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.110224 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.110224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9258 Printed all single excitations greater than 0.185352 Printed all double excitations greater than 0.075132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2617 % Double Excitation Contribution : 15.7383 % ||T1||/||T2|| : 2.3139 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 | | 0.365684 | | 2 2 | 1 1 | 136 | | 0.555174 | | 3 3 | 1 1 | 151 | | 0.555174 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.090303 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.090303 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.104247 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.187252 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.104247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9073 Printed all single excitations greater than 0.183588 Printed all double excitations greater than 0.079343 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.271998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272167 7.406038 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.272167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272166 7.406023 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 -124.199746971100026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9523 % Double Excitation Contribution : 14.0477 % ||T1||/||T2|| : 2.4736 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 | | 0.633065 | | 3 3 | 1 1 | 151 | | -0.633065 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.096520 | | 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | 0.081203 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.096520 | | 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | -0.081203 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.109705 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.109705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9260 Printed all single excitations greater than 0.185421 Printed all double excitations greater than 0.074961 -------------------------- 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= 0.284347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2629308749 7.1547130573 2 0.2700391215 7.3481382857 3 0.2700610026 7.3487337025 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.208982451758132 @@ 1 2 -124.201874205191103 @@ 1 3 -124.201852324024728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8638 % Double Excitation Contribution (+/-): 2.5875 % / 2.5488 % ||T1||/||T2|| : 4.2976 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 | | 0.662227 | | 3 3 | 1 1 | 151 | | 0.662227 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | 0.050923 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.049831 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.050923 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.049831 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.092907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.194796 Printed all double excitations greater than 0.045327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5097 % Double Excitation Contribution (+/-): 0.2873 % / 1.2030 % ||T1||/||T2|| : 8.1302 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 | | 0.881033 | | 1 1 | 3 5 | 111 | | 0.445073 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.026036 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.026036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198504 Printed all double excitations greater than 0.024416 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5664 % Double Excitation Contribution (+/-): 1.5021 % / 3.9315 % ||T1||/||T2|| : 4.1718 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 | | 0.663550 | | 3 3 | 1 1 | 151 | | -0.663550 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | 0.050473 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.051483 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.050473 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.051483 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.102151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.194491 Printed all double excitations greater than 0.046620 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= 0.270061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263031 7.157445 2 0.270103 7.349864 3 0.270183 7.352056 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= 0.270183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263033 7.157478 2 0.270102 7.349855 3 0.270184 7.352087 Converged root to diff. -0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.201729078592763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8945 % Double Excitation Contribution (+/-): 2.5656 % / 2.5400 % ||T1||/||T2|| : 4.3112 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 | | 0.662331 | | 3 3 | 1 1 | 151 | | 0.662331 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | 0.050763 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.049692 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.050763 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.049692 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.092244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.194828 Printed all double excitations greater than 0.045191 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5120 % Double Excitation Contribution (+/-): 0.2867 % / 1.2013 % ||T1||/||T2|| : 8.1367 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 | | 0.881035 | | 1 1 | 3 5 | 111 | | 0.445091 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.025985 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.025985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198506 Printed all double excitations greater than 0.024397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5978 % Double Excitation Contribution (+/-): 1.4945 % / 3.9077 % ||T1||/||T2|| : 4.1846 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 | | 0.663678 | | 3 3 | 1 1 | 151 | | -0.663678 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | 0.050325 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.051359 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.050325 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.051359 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.101517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.194523 Printed all double excitations greater than 0.046485 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= 0.270102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263032 7.157457 2 0.270102 7.349861 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.201810914864112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8945 % Double Excitation Contribution (+/-): 2.5656 % / 2.5400 % ||T1||/||T2|| : 4.3112 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 | | 0.662331 | | 3 3 | 1 1 | 151 | | 0.662331 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | 0.050763 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.049692 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.050763 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.049692 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.092244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.194828 Printed all double excitations greater than 0.045191 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5120 % Double Excitation Contribution (+/-): 0.2867 % / 1.2013 % ||T1||/||T2|| : 8.1367 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 | | 0.881035 | | 1 1 | 3 5 | 111 | | 0.445091 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.025985 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.025985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198506 Printed all double excitations greater than 0.024397 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263083 7.158856 Converged root to diff. -0.000051 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.208830185448235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9093 % Double Excitation Contribution (+/-): 2.5555 % / 2.5352 % ||T1||/||T2|| : 4.3178 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 | | 0.662391 | | 3 3 | 1 1 | 151 | | 0.662391 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | 0.050690 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.049620 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.050690 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.049620 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.091943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.194843 Printed all double excitations greater than 0.045125 ******************************************************************************* -------------------------- 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= 0.407650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2111151780 5.7447362207 2 0.3735044832 10.1635739976 3 0.3930111211 10.6943766155 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.260798148663767 @@ 2 2 -124.098408843406148 @@ 2 3 -124.078902205531861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0159 % Double Excitation Contribution : 7.9841 % ||T1||/||T2|| : 3.3948 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 | | 0.908788 | | 2 1 | 2 5 | 62 | | -0.215629 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.072485 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.063391 | | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.081460 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.065610 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.075629 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.076226 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065372 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.065372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.191850 Printed all double excitations greater than 0.056512 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.4043 % Double Excitation Contribution : 25.5957 % ||T1||/||T2|| : 1.7050 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 | | -0.453104 | | 1 2 | 3 1 | 78 | | -0.183109 | | 2 1 | 1 4 | 46 | | 0.673990 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.163726 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.119311 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.144290 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.264489 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.103764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9142 Printed all single excitations greater than 0.172516 Printed all double excitations greater than 0.101184 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2407 % Double Excitation Contribution : 18.7593 % ||T1||/||T2|| : 2.0810 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 | | 0.708175 | | 1 2 | 3 1 | 78 | | 0.293202 | | 2 1 | 1 4 | 46 | | 0.418578 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.119050 | | 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.127369 | | 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | 0.102319 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.110479 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.095706 | | 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.135491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9183 Printed all single excitations greater than 0.180267 Printed all double excitations greater than 0.086624 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= 0.393011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211170 5.746218 2 0.373755 10.170380 3 0.393164 10.698544 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= 0.393164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211169 5.746203 2 0.373752 10.170310 3 0.393163 10.698501 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.078750629070441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0351 % Double Excitation Contribution : 7.9649 % ||T1||/||T2|| : 3.3993 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 | | 0.908882 | | 2 1 | 2 5 | 62 | | -0.215680 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.072189 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.063074 | | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.081477 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.065646 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.075514 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.076126 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065350 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.065350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.191870 Printed all double excitations greater than 0.056444 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.6427 % Double Excitation Contribution : 25.3573 % ||T1||/||T2|| : 1.7157 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 | | -0.457117 | | 1 2 | 3 1 | 78 | | -0.184622 | | 2 1 | 1 4 | 46 | | 0.672798 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.163388 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.119091 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.142480 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.262246 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.102668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9144 Printed all single excitations greater than 0.172792 Printed all double excitations greater than 0.100712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3488 % Double Excitation Contribution : 18.6512 % ||T1||/||T2|| : 2.0884 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 | | 0.706826 | | 1 2 | 3 1 | 78 | | 0.292466 | | 2 1 | 1 4 | 46 | | 0.422210 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.118435 | | 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.126628 | | 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | 0.101808 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.109744 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.094938 | | 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.133995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9181 Printed all single excitations greater than 0.180387 Printed all double excitations greater than 0.086374 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= 0.373752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211239 5.748119 2 0.374071 10.178988 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= 0.374071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211238 5.748089 2 0.374066 10.178850 Converged root to diff. 0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.097847458695682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0600 % Double Excitation Contribution : 7.9400 % ||T1||/||T2|| : 3.4051 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 | | 0.909001 | | 2 1 | 2 5 | 62 | | -0.215777 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.071808 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.062660 | | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.081496 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.065676 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.075361 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.076008 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065323 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.065323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.191896 Printed all double excitations greater than 0.056356 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.9418 % Double Excitation Contribution : 25.0582 % ||T1||/||T2|| : 1.7294 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 | | -0.462345 | | 1 2 | 3 1 | 78 | | -0.186548 | | 2 1 | 1 4 | 46 | | 0.671138 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.163197 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.118843 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.140127 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.259280 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.101189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9148 Printed all single excitations greater than 0.173138 Printed all double excitations greater than 0.100116 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.211238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211785 5.762962 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.211785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211783 5.762920 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.260129902169311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2431 % Double Excitation Contribution : 7.7569 % ||T1||/||T2|| : 3.4484 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 | | 0.909873 | | 2 1 | 2 5 | 62 | | -0.216464 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.068969 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.059631 | | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.081617 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.065884 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.074250 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.075110 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065111 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.065111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.192087 Printed all double excitations greater than 0.055702 ******************************************************************************* -------------------------- 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= 0.377352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1194614569 3.2507116024 2 0.3384137300 9.2087060281 3 0.3714188089 10.1068199116 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.352451869732036 @@ 2 2 -124.133499596679641 @@ 2 3 -124.100494517756005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1185 % Double Excitation Contribution (+/-): 0.1445 % / 0.7370 % ||T1||/||T2|| : 10.6040 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 | | 0.936596 | | 2 1 | 2 5 | 62 | | -0.317836 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.019549 | | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.022586 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.023431 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.019153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199117 Printed all double excitations greater than 0.018777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6905 % Double Excitation Contribution (+/-): 1.8153 % / 6.4942 % ||T1||/||T2|| : 3.3218 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 | | 0.891777 | | 2 1 | 2 4 | 47 | | -0.265336 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.067998 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.094477 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.115658 | | 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | -0.071395 | | 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.066531 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.090234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.191510 Printed all double excitations greater than 0.057653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2423 % Double Excitation Contribution (+/-): 1.0785 % / 4.6792 % ||T1||/||T2|| : 4.0457 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 | | -0.876403 | | 1 2 | 3 1 | 78 | | -0.376446 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.054560 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.051222 | | 2 1 1 1 | 4 8 5 5 | 64 116 | (-) 12484 | 0.064470 | | 2 1 1 1 | 6 8 5 5 | 66 116 | (-) 12486 | 0.057674 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.052744 | | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | -0.064859 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | 0.050575 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | -0.058611 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.061982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194157 Printed all double excitations greater than 0.047990 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= 0.371419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119468 3.250882 2 0.338513 9.211411 3 0.371460 10.107940 Converged root to diff. -0.000041 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.100453361444423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1192 % Double Excitation Contribution (+/-): 0.1443 % / 0.7365 % ||T1||/||T2|| : 10.6079 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 | | 0.936595 | | 2 1 | 2 5 | 62 | | -0.317850 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.019516 | | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.022596 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.023437 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.019132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199117 Printed all double excitations greater than 0.018771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7454 % Double Excitation Contribution (+/-): 1.7980 % / 6.4566 % ||T1||/||T2|| : 3.3338 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 | | 0.891966 | | 2 1 | 2 4 | 47 | | -0.265399 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.067992 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.093728 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.114927 | | 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | -0.071309 | | 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.066472 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.089676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.191568 Printed all double excitations greater than 0.057462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2814 % Double Excitation Contribution (+/-): 1.0676 % / 4.6510 % ||T1||/||T2|| : 4.0604 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 | | -0.876477 | | 1 2 | 3 1 | 78 | | -0.376306 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.053883 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.050671 | | 2 1 1 1 | 4 8 5 5 | 64 116 | (-) 12484 | 0.064364 | | 2 1 1 1 | 6 8 5 5 | 66 116 | (-) 12486 | 0.057603 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.052485 | | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | -0.064745 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | 0.050442 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | -0.058484 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.061406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.194197 Printed all double excitations greater than 0.047827 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= 0.338513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119514 3.252148 2 0.339026 9.225361 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= 0.339026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119514 3.252148 2 0.339027 9.225401 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 -124.132886079780334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1248 % Double Excitation Contribution (+/-): 0.1431 % / 0.7321 % ||T1||/||T2|| : 10.6424 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 | | 0.936574 | | 2 1 | 2 5 | 62 | | -0.317980 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.019337 | | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.022553 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.023416 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.018970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199123 Printed all double excitations greater than 0.018710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0458 % Double Excitation Contribution (+/-): 1.7054 % / 6.2488 % ||T1||/||T2|| : 3.4018 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 | | 0.892996 | | 2 1 | 2 4 | 47 | | -0.265735 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.068243 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.089661 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.110797 | | 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | -0.070907 | | 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.066186 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.086064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.191881 Printed all double excitations greater than 0.056407 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119776 3.259277 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119776 3.259277 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 -124.352137106906071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1558 % Double Excitation Contribution (+/-): 0.1364 % / 0.7079 % ||T1||/||T2|| : 10.8375 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 | | 0.936446 | | 2 1 | 2 5 | 62 | | -0.318747 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.022393 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.023325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199154 Printed all double excitations greater than 0.018376 ******************************************************************************* -------------------------- 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= 0.407650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2111151780 5.7447362207 2 0.3735044832 10.1635739976 3 0.3930111211 10.6943766155 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.260798148663767 @@ 3 2 -124.098408843406133 @@ 3 3 -124.078902205531861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0159 % Double Excitation Contribution : 7.9841 % ||T1||/||T2|| : 3.3948 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 | | 0.908788 | | 3 1 | 2 5 | 62 | | -0.215629 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.063391 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.072485 | | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.081460 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.065610 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065372 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.075629 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.076226 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.065372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.191850 Printed all double excitations greater than 0.056512 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.4043 % Double Excitation Contribution : 25.5957 % ||T1||/||T2|| : 1.7050 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 | | -0.453104 | | 1 3 | 3 1 | 84 | | -0.183109 | | 3 1 | 1 4 | 46 | | 0.673990 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.163726 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.119311 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.264489 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.144290 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.103764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9142 Printed all single excitations greater than 0.172516 Printed all double excitations greater than 0.101184 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2407 % Double Excitation Contribution : 18.7593 % ||T1||/||T2|| : 2.0810 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 | | 0.708175 | | 1 3 | 3 1 | 84 | | 0.293202 | | 3 1 | 1 4 | 46 | | 0.418578 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.095706 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.110479 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.119050 | | 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.127369 | | 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | 0.102319 | | 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.135491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9183 Printed all single excitations greater than 0.180267 Printed all double excitations greater than 0.086624 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= 0.393011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211170 5.746218 2 0.373755 10.170380 3 0.393164 10.698544 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= 0.393164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211169 5.746203 2 0.373752 10.170310 3 0.393163 10.698501 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.078750629070441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0351 % Double Excitation Contribution : 7.9649 % ||T1||/||T2|| : 3.3993 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 | | 0.908882 | | 3 1 | 2 5 | 62 | | -0.215680 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.063074 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.072189 | | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.081477 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.065646 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065350 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.075514 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.076126 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.065350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.191870 Printed all double excitations greater than 0.056444 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.6427 % Double Excitation Contribution : 25.3573 % ||T1||/||T2|| : 1.7157 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 | | -0.457117 | | 1 3 | 3 1 | 84 | | -0.184622 | | 3 1 | 1 4 | 46 | | 0.672798 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.163388 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.119091 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.262246 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.142480 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.102668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9144 Printed all single excitations greater than 0.172792 Printed all double excitations greater than 0.100712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3488 % Double Excitation Contribution : 18.6512 % ||T1||/||T2|| : 2.0884 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 | | 0.706826 | | 1 3 | 3 1 | 84 | | 0.292466 | | 3 1 | 1 4 | 46 | | 0.422210 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.094938 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.109744 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.118435 | | 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.126628 | | 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | 0.101808 | | 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.133995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9181 Printed all single excitations greater than 0.180387 Printed all double excitations greater than 0.086374 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= 0.373752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211239 5.748119 2 0.374071 10.178988 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= 0.374071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211238 5.748089 2 0.374066 10.178850 Converged root to diff. 0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.097847458695682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0600 % Double Excitation Contribution : 7.9400 % ||T1||/||T2|| : 3.4051 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 | | 0.909001 | | 3 1 | 2 5 | 62 | | -0.215777 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.062660 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.071808 | | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.081496 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.065676 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065323 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.075361 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.076008 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.065323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.191896 Printed all double excitations greater than 0.056356 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.9418 % Double Excitation Contribution : 25.0582 % ||T1||/||T2|| : 1.7294 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 | | -0.462345 | | 1 3 | 3 1 | 84 | | -0.186548 | | 3 1 | 1 4 | 46 | | 0.671138 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.163197 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.118843 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.259280 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.140127 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.101189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9148 Printed all single excitations greater than 0.173138 Printed all double excitations greater than 0.100116 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.211238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211785 5.762962 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.211785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211783 5.762920 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.260129902169297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2431 % Double Excitation Contribution : 7.7569 % ||T1||/||T2|| : 3.4484 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 | | 0.909873 | | 3 1 | 2 5 | 62 | | -0.216464 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.059631 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.068969 | | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.081617 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.065884 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065111 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.074250 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.075110 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.065111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.192087 Printed all double excitations greater than 0.055702 ******************************************************************************* -------------------------- 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= 0.377352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1194614569 3.2507116024 2 0.3384137300 9.2087060281 3 0.3714188089 10.1068199116 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.352451869732036 @@ 3 2 -124.133499596679627 @@ 3 3 -124.100494517756005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1185 % Double Excitation Contribution (+/-): 0.1445 % / 0.7370 % ||T1||/||T2|| : 10.6040 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 | | 0.936596 | | 3 1 | 2 5 | 62 | | -0.317836 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.019549 | | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.022586 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.023431 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.019153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199117 Printed all double excitations greater than 0.018777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6905 % Double Excitation Contribution (+/-): 1.8153 % / 6.4942 % ||T1||/||T2|| : 3.3218 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 | | 0.891777 | | 3 1 | 2 4 | 47 | | -0.265336 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.067998 | | 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | -0.071395 | | 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.066531 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.115658 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.094477 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.090234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.191510 Printed all double excitations greater than 0.057653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2423 % Double Excitation Contribution (+/-): 1.0785 % / 4.6792 % ||T1||/||T2|| : 4.0457 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 | | -0.876403 | | 1 3 | 3 1 | 84 | | -0.376446 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.052744 | | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | -0.058611 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | -0.064859 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.051222 | | 1 1 3 1 | 1 17 1 5 | 82 125 | (-) 13474 | 0.064470 | | 1 1 3 1 | 3 17 1 5 | 84 125 | (-) 13476 | 0.057674 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.054560 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.061982 | | 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | -0.050575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194157 Printed all double excitations greater than 0.047990 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= 0.371419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119468 3.250882 2 0.338513 9.211411 3 0.371460 10.107940 Converged root to diff. -0.000041 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.100453361444423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1192 % Double Excitation Contribution (+/-): 0.1443 % / 0.7365 % ||T1||/||T2|| : 10.6079 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 | | 0.936595 | | 3 1 | 2 5 | 62 | | -0.317850 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.019516 | | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.022596 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.023437 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.019132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199117 Printed all double excitations greater than 0.018771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7454 % Double Excitation Contribution (+/-): 1.7980 % / 6.4566 % ||T1||/||T2|| : 3.3338 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 | | 0.891966 | | 3 1 | 2 4 | 47 | | -0.265399 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.067992 | | 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | -0.071309 | | 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.066472 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.114927 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.093728 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.089676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.191568 Printed all double excitations greater than 0.057462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2814 % Double Excitation Contribution (+/-): 1.0676 % / 4.6510 % ||T1||/||T2|| : 4.0604 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 | | -0.876477 | | 1 3 | 3 1 | 84 | | -0.376306 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.052485 | | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | -0.058484 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | -0.064745 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.050671 | | 1 1 3 1 | 1 17 1 5 | 82 125 | (-) 13474 | 0.064364 | | 1 1 3 1 | 3 17 1 5 | 84 125 | (-) 13476 | 0.057603 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.053883 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.061406 | | 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | -0.050442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.194197 Printed all double excitations greater than 0.047827 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= 0.338513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119514 3.252148 2 0.339026 9.225361 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= 0.339026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119514 3.252148 2 0.339027 9.225401 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 -124.132886079780334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1248 % Double Excitation Contribution (+/-): 0.1431 % / 0.7321 % ||T1||/||T2|| : 10.6424 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 | | 0.936574 | | 3 1 | 2 5 | 62 | | -0.317980 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.019337 | | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.022553 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.023416 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.018970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199123 Printed all double excitations greater than 0.018710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0458 % Double Excitation Contribution (+/-): 1.7054 % / 6.2488 % ||T1||/||T2|| : 3.4018 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 | | 0.892996 | | 3 1 | 2 4 | 47 | | -0.265735 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.068243 | | 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | -0.070907 | | 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.066186 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.110797 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.089661 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.086064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.191881 Printed all double excitations greater than 0.056407 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119776 3.259277 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119776 3.259277 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 -124.352137106906071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1558 % Double Excitation Contribution (+/-): 0.1364 % / 0.7079 % ||T1||/||T2|| : 10.8375 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 | | 0.936446 | | 3 1 | 2 5 | 62 | | -0.318747 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.022393 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.023325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199154 Printed all double excitations greater than 0.018376 ******************************************************************************* -------------------------- 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= 0.418776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2702211433 7.3530913533 2 0.2735502511 7.4436809830 3 0.3730438287 10.1510389493 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.201692183300906 @@ 4 2 -124.198363075564330 @@ 4 3 -124.098869497969062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4360 % Double Excitation Contribution : 17.5640 % ||T1||/||T2|| : 2.1664 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 | | 0.619703 | | 3 2 | 1 1 | 31 | | 0.619703 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.110053 | | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.098462 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.111001 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.111001 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.116434 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.098462 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.116434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9227 Printed all single excitations greater than 0.181589 Printed all double excitations greater than 0.083819 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2852 % Double Excitation Contribution : 15.7148 % ||T1||/||T2|| : 2.3159 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 | | -0.626898 | | 3 2 | 1 1 | 31 | | 0.626898 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.099831 | | 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | 0.082835 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.110411 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.110411 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.110411 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.099831 | | 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | -0.082835 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.110411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9319 Printed all single excitations greater than 0.183614 Printed all double excitations greater than 0.079284 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5474 % Double Excitation Contribution : 93.4526 % ||T1||/||T2|| : 0.2647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.087011 | | 3 2 | 1 1 | 31 | | 0.087011 | | 4 1 | 1 5 | 25 | | -0.215612 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.874328 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.261523 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.261523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.051176 Printed all double excitations greater than 0.193342 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= 0.373044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270874 7.370859 2 0.274155 7.460137 3 0.374124 10.180418 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= 0.374124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270858 7.370413 2 0.274139 7.459704 3 0.374099 10.179740 Converged root to diff. 0.000025 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.097814771487251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7606 % Double Excitation Contribution : 17.2394 % ||T1||/||T2|| : 2.1910 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 | | 0.621017 | | 3 2 | 1 1 | 31 | | 0.621017 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.109232 | | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.097349 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.109110 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.109110 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.114619 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.097349 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.114619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9232 Printed all single excitations greater than 0.181946 Printed all double excitations greater than 0.083041 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6052 % Double Excitation Contribution : 15.3948 % ||T1||/||T2|| : 2.3443 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 | | -0.628188 | | 3 2 | 1 1 | 31 | | 0.628188 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.098749 | | 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | 0.082209 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.108398 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.108398 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.108398 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.098749 | | 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | -0.082209 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.108398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9323 Printed all single excitations greater than 0.183962 Printed all double excitations greater than 0.078473 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6079 % Double Excitation Contribution : 93.3921 % ||T1||/||T2|| : 0.2660 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 | | 0.087316 | | 3 2 | 1 1 | 31 | | 0.087316 | | 4 1 | 1 5 | 25 | | -0.216778 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.874099 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.261783 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.261783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.051412 Printed all double excitations greater than 0.193279 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= 0.274139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272144 7.405415 2 0.275341 7.492422 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= 0.275341 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272128 7.404987 2 0.275326 7.492002 Converged root to diff. 0.000015 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.196587303206670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3978 % Double Excitation Contribution : 16.6022 % ||T1||/||T2|| : 2.2413 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 | | 0.623589 | | 3 2 | 1 1 | 31 | | 0.623589 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.107652 | | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.095109 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.105372 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.105372 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.111021 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.095109 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.111021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9243 Printed all single excitations greater than 0.182645 Printed all double excitations greater than 0.081492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2322 % Double Excitation Contribution : 14.7678 % ||T1||/||T2|| : 2.4024 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 | | -0.630691 | | 3 2 | 1 1 | 31 | | 0.630691 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.096557 | | 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | 0.080903 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.104433 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.104433 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.104433 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.096557 | | 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | -0.080903 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.104433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.184643 Printed all double excitations greater than 0.076858 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.272128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272168 7.406069 Converged root to diff. -0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.199745300878803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4158 % Double Excitation Contribution : 16.5842 % ||T1||/||T2|| : 2.2427 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 | | 0.623658 | | 3 2 | 1 1 | 31 | | 0.623658 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.107614 | | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.095069 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.105262 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.105262 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.110912 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.095069 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.110912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9243 Printed all single excitations greater than 0.182664 Printed all double excitations greater than 0.081447 ******************************************************************************* -------------------------- 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= 0.396907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2688960952 7.3170349600 2 0.2708700362 7.3707486260 3 0.3368956786 9.1673977491 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.203017231413440 @@ 4 2 -124.201043290446307 @@ 4 3 -124.135017648045363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2759 % Double Excitation Contribution (+/-): 1.5706 % / 4.1535 % ||T1||/||T2|| : 4.0583 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 | | 0.662328 | | 3 2 | 1 1 | 31 | | 0.662328 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.051850 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.052935 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.051271 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.051271 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.056312 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.051850 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.052935 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.056312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.194192 Printed all double excitations greater than 0.047850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1521 % Double Excitation Contribution (+/-): 1.6556 % / 5.1923 % ||T1||/||T2|| : 3.6882 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 | | -0.659111 | | 3 2 | 1 1 | 31 | | 0.659111 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.079957 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.052879 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.053249 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.052448 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.052448 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.060497 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.052879 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.053249 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.060497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.193031 Printed all double excitations greater than 0.052337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.7155 % Double Excitation Contribution (+/-): 6.7383 % / 81.5461 % ||T1||/||T2|| : 0.3643 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 | | -0.233921 | | 3 2 | 1 1 | 31 | | 0.233921 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.225392 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.794654 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.258890 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.258890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.068456 Printed all double excitations greater than 0.187920 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= 0.336896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269538 7.334508 2 0.271630 7.391438 3 0.338744 9.217698 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= 0.338744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269509 7.333706 2 0.271600 7.390608 3 0.338689 9.216199 Converged root to diff. 0.000055 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.133224250183673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4329 % Double Excitation Contribution (+/-): 1.5331 % / 4.0340 % ||T1||/||T2|| : 4.1186 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 | | 0.662993 | | 3 2 | 1 1 | 31 | | 0.662993 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.051087 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.052193 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.049749 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.049749 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.054874 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.051087 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.052193 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.054874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.194353 Printed all double excitations greater than 0.047190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3417 % Double Excitation Contribution (+/-): 1.6131 % / 5.0452 % ||T1||/||T2|| : 3.7442 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 | | -0.659901 | | 3 2 | 1 1 | 31 | | 0.659901 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.078432 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.052058 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.052490 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.059156 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.052058 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.052490 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.059156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.193227 Printed all double excitations greater than 0.051607 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.6621 % Double Excitation Contribution (+/-): 6.6085 % / 81.7294 % ||T1||/||T2|| : 0.3633 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 | | -0.233460 | | 3 2 | 1 1 | 31 | | 0.233460 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.223073 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.796358 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.259666 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.259666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.068300 Printed all double excitations greater than 0.187976 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= 0.271600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270182 7.352014 2 0.272389 7.412069 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= 0.272389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270189 7.352220 2 0.272396 7.412272 Converged root to diff. -0.000007 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.199517337541351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5950 % Double Excitation Contribution (+/-): 1.4945 % / 3.9105 % ||T1||/||T2|| : 4.1835 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 | | 0.663672 | | 3 2 | 1 1 | 31 | | 0.663672 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.050307 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.051392 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.048184 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.048184 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.053393 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.050307 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.051392 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.053393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.194520 Printed all double excitations greater than 0.046497 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5364 % Double Excitation Contribution (+/-): 1.5703 % / 4.8933 % ||T1||/||T2|| : 3.8041 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 | | -0.660715 | | 3 2 | 1 1 | 31 | | 0.660715 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.076915 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.051254 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.051615 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.057757 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.051254 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.051615 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.057757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.193428 Printed all double excitations greater than 0.050847 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.270189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270189 7.352225 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.201724013777564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5978 % Double Excitation Contribution (+/-): 1.4938 % / 3.9084 % ||T1||/||T2|| : 4.1846 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 | | 0.663684 | | 3 2 | 1 1 | 31 | | 0.663684 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.050298 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.051370 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.048165 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.048165 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.053367 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.050298 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.051370 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.053367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.194523 Printed all double excitations greater than 0.046485 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0829740226 Total MP2 energy: -124.4436000787 Total CC2 energy: -124.4540312990 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2613212 | 7.11091 | 57353.383 | 91.50 | | ^1A1 | 2 | 0.2669178 | 7.26320 | 58581.682 | 89.33 | | ^1A1 | 3 | 0.3598116 | 9.79097 | 78969.510 | 95.36 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2514714 | 6.84288 | 55191.591 | 96.85 | | ^3A1 | 2 | 0.2582758 | 7.02804 | 56684.982 | 96.61 | | ^3A1 | 3 | 0.2693399 | 7.32911 | 59113.266 | 99.23 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2102517 | 5.72124 | 46144.912 | 95.53 | | ^1B1 | 2 | 0.3850902 | 10.47884 | 84517.532 | 92.19 | | ^1B1 | 3 | 0.4002418 | 10.89113 | 87842.922 | 92.22 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1100743 | 2.99527 | 24158.506 | 99.54 | | ^3B1 | 2 | 0.3446744 | 9.37907 | 75647.290 | 97.27 | | ^3B1 | 3 | 0.3729313 | 10.14798 | 81848.966 | 97.49 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2102517 | 5.72124 | 46144.912 | 95.53 | | ^1B2 | 2 | 0.3850902 | 10.47884 | 84517.532 | 92.19 | | ^1B2 | 3 | 0.4002418 | 10.89113 | 87842.922 | 92.22 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1100743 | 2.99527 | 24158.506 | 99.54 | | ^3B2 | 2 | 0.3446744 | 9.37907 | 75647.290 | 97.27 | | ^3B2 | 3 | 0.3729313 | 10.14798 | 81848.966 | 97.49 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2613219 | 7.11093 | 57353.535 | 89.62 | | ^1A2 | 2 | 0.2628816 | 7.15337 | 57695.846 | 90.29 | | ^1A2 | 3 | 0.5469549 | 14.88340 | 120042.714 | 89.78 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2582766 | 7.02806 | 56685.158 | 96.61 | | ^3A2 | 2 | 0.2624186 | 7.14077 | 57594.227 | 96.36 | | ^3A2 | 3 | 0.5478667 | 14.90821 | 120242.847 | 96.07 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1927100544 2 ^1A1 -124.1871135126 3 ^1A1 -124.0942197332 1 ^3A1 -124.2025599070 2 ^3A1 -124.1957555160 3 ^3A1 -124.1846914406 1 ^1B1 -124.2437796099 2 ^1B1 -124.0689410827 3 ^1B1 -124.0537894931 1 ^3B1 -124.3439570451 2 ^3B1 -124.1093568807 3 ^3B1 -124.0810999642 1 ^1B2 -124.2437796099 2 ^1B2 -124.0689410827 3 ^1B2 -124.0537894931 1 ^3B2 -124.3439570451 2 ^3B2 -124.1093568807 3 ^3B2 -124.0810999642 1 ^1A2 -124.1927093644 2 ^1A2 -124.1911496776 3 ^1A2 -123.9070764430 1 ^3A2 -124.1957547145 2 ^3A2 -124.1916126905 3 ^3A2 -123.9061645693 Total SCF energy: -124.0829740226 Total RSTAR energy: -124.4540312990 Total CCSD energy: -124.4553397901 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2891579 | 7.86839 | 63462.829 | 91.97 | | ^1A1 | 2 | 0.3114492 | 8.47496 | 68355.194 | 92.90 | | ^1A1 | 3 | 0.3726475 | 10.14026 | 81786.683 | 90.93 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2742400 | 7.46245 | 60188.723 | 98.98 | | ^3A1 | 2 | 0.2748438 | 7.47888 | 60321.232 | 98.74 | | ^3A1 | 3 | 0.2843466 | 7.73747 | 62406.875 | 97.38 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2139805 | 5.82271 | 46963.290 | 93.84 | | ^1B1 | 2 | 0.3906212 | 10.62934 | 85731.438 | 90.39 | | ^1B1 | 3 | 0.4076498 | 11.09272 | 89468.786 | 89.76 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1180459 | 3.21219 | 25908.073 | 99.38 | | ^3B1 | 2 | 0.3535382 | 9.62026 | 77592.659 | 97.16 | | ^3B1 | 3 | 0.3773515 | 10.26826 | 82819.091 | 97.69 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2139805 | 5.82271 | 46963.290 | 93.84 | | ^1B2 | 2 | 0.3906212 | 10.62934 | 85731.438 | 90.39 | | ^1B2 | 3 | 0.4076498 | 11.09272 | 89468.786 | 89.76 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1180459 | 3.21219 | 25908.073 | 99.38 | | ^3B2 | 2 | 0.3535382 | 9.62026 | 77592.659 | 97.16 | | ^3B2 | 3 | 0.3773515 | 10.26826 | 82819.091 | 97.69 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2891563 | 7.86834 | 63462.464 | 90.82 | | ^1A2 | 2 | 0.2918671 | 7.94211 | 64057.413 | 92.57 | | ^1A2 | 3 | 0.4187760 | 11.39548 | 91910.715 | 9.27 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2843476 | 7.73749 | 62407.089 | 97.38 | | ^3A2 | 2 | 0.2884639 | 7.84950 | 63310.506 | 96.74 | | ^3A2 | 3 | 0.3969069 | 10.80039 | 87110.992 | 8.88 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1661818635 2 ^1A1 -124.1438906053 3 ^1A1 -124.0826922417 1 ^3A1 -124.1810997852 2 ^3A1 -124.1804960330 3 ^3A1 -124.1709931415 1 ^1B1 -124.2413592961 2 ^1B1 -124.0647186119 3 ^1B1 -124.0476900009 1 ^3B1 -124.3372939234 2 ^3B1 -124.1018016202 3 ^3B1 -124.0779882416 1 ^1B2 -124.2413592961 2 ^1B2 -124.0647186119 3 ^1B2 -124.0476900009 1 ^3B2 -124.3372939234 2 ^3B2 -124.1018016202 3 ^3B2 -124.0779882416 1 ^1A2 -124.1661835259 2 ^1A2 -124.1634727370 3 ^1A2 -124.0365637543 1 ^3A2 -124.1709921671 2 ^3A2 -124.1668758986 3 ^3A2 -124.0584329008 Total SCF energy: -124.0829740226 Total RSTAR energy: -124.4553397901 Total CC3 energy: -124.4719133266 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2721664 | 7.40602 | 59733.610 | 85.95 | | ^1A1 | 2 | 0.2860920 | 7.78496 | 62789.942 | 84.26 | | ^1A1 | 3 | 0.3624514 | 9.86281 | 79548.895 | 87.03 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2630831 | 7.15886 | 57740.075 | 94.91 | | ^3A1 | 2 | 0.2701024 | 7.34986 | 59280.627 | 98.51 | | ^3A1 | 3 | 0.2701842 | 7.35209 | 59298.588 | 94.60 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2117834 | 5.76292 | 46481.089 | 92.24 | | ^1B1 | 2 | 0.3740659 | 10.17885 | 82097.968 | 74.94 | | ^1B1 | 3 | 0.3931627 | 10.69850 | 86289.237 | 81.35 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1197762 | 3.25928 | 26287.841 | 99.16 | | ^3B1 | 2 | 0.3390272 | 9.22540 | 74407.879 | 92.05 | | ^3B1 | 3 | 0.3714600 | 10.10794 | 81526.038 | 94.28 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2117834 | 5.76292 | 46481.089 | 92.24 | | ^1B2 | 2 | 0.3740659 | 10.17885 | 82097.968 | 74.94 | | ^1B2 | 3 | 0.3931627 | 10.69850 | 86289.237 | 81.35 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1197762 | 3.25928 | 26287.841 | 99.16 | | ^3B2 | 2 | 0.3390272 | 9.22540 | 74407.879 | 92.05 | | ^3B2 | 3 | 0.3714600 | 10.10794 | 81526.038 | 94.28 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2721680 | 7.40607 | 59733.977 | 83.42 | | ^1A2 | 2 | 0.2753260 | 7.49200 | 60427.077 | 85.23 | | ^1A2 | 3 | 0.3740986 | 10.17974 | 82105.142 | 6.61 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2701893 | 7.35223 | 59299.699 | 94.60 | | ^3A2 | 2 | 0.2723960 | 7.41227 | 59784.009 | 93.54 | | ^3A2 | 3 | 0.3386891 | 9.21620 | 74333.660 | 11.66 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1997469711 2 ^1A1 -124.1858212973 3 ^1A1 -124.1094618894 1 ^3A1 -124.2088301854 2 ^3A1 -124.2018109149 3 ^3A1 -124.2017290786 1 ^1B1 -124.2601299022 2 ^1B1 -124.0978474587 3 ^1B1 -124.0787506291 1 ^3B1 -124.3521371069 2 ^3B1 -124.1328860798 3 ^3B1 -124.1004533614 1 ^1B2 -124.2601299022 2 ^1B2 -124.0978474587 3 ^1B2 -124.0787506291 1 ^3B2 -124.3521371069 2 ^3B2 -124.1328860798 3 ^3B2 -124.1004533614 1 ^1A2 -124.1997453009 2 ^1A2 -124.1965873032 3 ^1A2 -124.0978147715 1 ^3A2 -124.2017240138 2 ^3A2 -124.1995173375 3 ^3A2 -124.1332242502 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 34078.417 3511.870 Date and time (Linux) : Wed Oct 9 18:51:26 2019 Host name : nazare020.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 9 hours 28 minutes 0 seconds Total wall time used in DALTON: 58 minutes 32 seconds Date and time (Linux) : Wed Oct 9 18:51:26 2019 Host name : nazare020.cluster