************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 16:29:07 2019 Host name : nazare087.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-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 3.200 ******************************************************************* *********** 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 1.17402422 Isotope 1 5 : 0.00000000 0.00000000 -2.02597578 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 -2.0259757793 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1740242207 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 : 1.693367 0.000000 Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.693367 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 19.986944 0.000000 1.000000 0.000000 IC 19.986944 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 25285.46 MHz ( 0.843432 cm-1) @ Nuclear repulsion energy : 14.062500000000 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 0.43633909 1.10906327 3.69943686 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 0.69 seconds Total CPU time used in HERMIT: 0.73 seconds Total wall time used in HERMIT: 0.18 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 -26.383310 -7.696494 -1.645536 -0.792599 -0.432654 -0.234507 Huckel EWMO eigenvalues for symmetry : 2 -0.744883 -0.295017 Huckel EWMO eigenvalues for symmetry : 3 -0.744883 -0.295017 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:29:08 2019 Host name : nazare087.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 -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.23 seconds WALL time used in FORMSUP is 0.05 seconds @ 1 -123.962467190 1.52D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.988708 @ MULPOP B 0.68; F -0.68; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.046939275 7.50D-01 -8.45D-02 5 1 1 0 Virial theorem: -V/T = 2.013477 @ MULPOP B 0.39; F -0.39; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -124.067351687 1.38D-01 -2.04D-02 5 1 1 0 Virial theorem: -V/T = 2.002278 @ MULPOP B 0.46; F -0.46; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -124.069476236 4.78D-02 -2.12D-03 5 1 1 0 Virial theorem: -V/T = 2.003513 @ MULPOP B 0.45; F -0.45; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -124.069977669 2.05D-02 -5.01D-04 5 1 1 0 Virial theorem: -V/T = 2.003496 @ MULPOP B 0.45; F -0.45; ----------------------------------------------------------------------------- @ 6 -124.070093320 3.44D-03 -1.16D-04 5 1 1 0 Virial theorem: -V/T = 2.003488 @ MULPOP B 0.45; F -0.45; ----------------------------------------------------------------------------- @ 7 -124.070095787 5.19D-04 -2.47D-06 5 1 1 0 Virial theorem: -V/T = 2.003497 @ MULPOP B 0.45; F -0.45; ----------------------------------------------------------------------------- @ 8 -124.070095831 5.95D-05 -4.32D-08 5 1 1 0 Virial theorem: -V/T = 2.003495 @ MULPOP B 0.45; F -0.45; ----------------------------------------------------------------------------- @ 9 -124.070095831 5.95D-06 -4.20D-10 5 1 1 0 Virial theorem: -V/T = 2.003495 @ MULPOP B 0.45; F -0.45; ----------------------------------------------------------------------------- @ 10 -124.070095831 1.50D-06 -5.34D-12 5 1 1 0 Virial theorem: -V/T = 2.003495 @ MULPOP B 0.45; F -0.45; ----------------------------------------------------------------------------- @ 11 -124.070095831 4.35D-07 -3.98D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -124.070095830954 4.35D-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 -26.26607974 -7.80106074 -1.51646744 -0.68549192 -0.45753210 0.14580691 0.18654051 0.35261019 0.52379111 0.63456635 0.78423638 0.99949860 1.15819195 1.55316244 1.83342417 1.90913336 1.98190415 2.36983770 2.39439576 2.67931515 3.12955698 3.65613399 3.97711022 4.85694645 5.51276759 2 B1 -0.60501478 0.03518732 0.28368972 0.59509207 1.03066947 1.13709763 1.79451951 1.87235298 2.06725679 2.40444001 2.87793679 4.07724131 7.43447979 7.50902260 9.08326879 9.14702777 3 B2 -0.60501478 0.03518732 0.28368972 0.59509207 1.03066947 1.13709763 1.79451951 1.87235298 2.06725679 2.40444001 2.87793679 4.07724131 7.43447979 7.50902260 9.08326879 9.14702777 4 A2 0.52379111 1.83342417 1.98190415 2.39439576 7.43822627 8.91724938 E(LUMO) : 0.03518732 au (symmetry 3) - E(HOMO) : -0.45753210 au (symmetry 1) ------------------------------------------ gap : 0.49271942 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.394 0.087 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.070095830954 @ Nuclear repulsion: 14.062500000000 @ Electronic energy: -138.132595830954 @ Final gradient norm: 0.000000434771 Date and time (Linux) : Wed Oct 9 16:29:08 2019 Host name : nazare087.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 0.9983 -0.0059 0.0084 -0.0058 0.0035 0.0002 2 B :s 0.0005 -0.0084 0.0782 -0.5524 -0.8291 0.2825 0.3712 3 B :s -0.0000 0.0025 -0.0044 -0.0181 -0.0133 0.0022 1.0968 4 B :s 0.0001 -0.0016 -0.0106 0.1591 -0.0348 0.1804 -4.7697 5 B :pz -0.0003 0.0098 0.0822 -0.2054 0.4429 0.6899 -0.1398 6 B :pz 0.0013 -0.0082 -0.0247 0.0440 -0.0197 -0.5605 -0.1532 7 B :pz 0.0004 -0.0031 -0.0203 0.0864 -0.0790 0.8905 0.1803 8 B :dxx -0.0000 0.0006 -0.0030 0.0024 -0.0063 0.0049 0.1523 9 B :dyy -0.0000 0.0006 -0.0030 0.0024 -0.0063 0.0049 0.1523 10 B :dzz -0.0000 0.0007 0.0076 -0.0194 0.0128 -0.0069 0.1432 11 B :dxx -0.0001 0.0016 -0.0052 -0.0067 -0.0047 0.0170 0.8151 12 B :dyy -0.0001 0.0016 -0.0052 -0.0067 -0.0047 0.0170 0.8151 13 B :dzz 0.0003 0.0008 0.0039 -0.0161 0.0135 -0.0121 0.8620 14 B :fxxz -0.0001 0.0001 -0.0003 0.0009 -0.0014 0.0423 0.0091 15 B :fyyz -0.0001 0.0001 -0.0003 0.0009 -0.0014 0.0423 0.0091 16 B :fzzz -0.0000 -0.0001 0.0039 -0.0064 0.0016 0.0400 0.0094 17 F :s 0.9949 0.0001 -0.0071 0.0032 -0.0004 -0.0048 0.0019 18 F :s -0.0179 0.0006 0.9427 0.1695 0.0388 -0.2347 0.0665 19 F :s 0.0063 -0.0004 0.0021 -0.0033 -0.0005 0.0790 -0.0275 20 F :s -0.0002 0.0027 0.0066 0.0694 0.0196 -0.7242 0.1769 21 F :pz -0.0014 -0.0004 -0.0281 0.7390 -0.4277 0.2768 0.0694 22 F :pz 0.0002 -0.0006 -0.0164 0.0028 0.0043 -0.0125 -0.0470 23 F :pz 0.0011 -0.0011 0.0033 0.0073 -0.0381 0.1126 0.0815 27 F :dxx 0.0027 -0.0003 0.0012 -0.0006 -0.0018 0.0629 -0.0265 28 F :dyy 0.0027 -0.0003 0.0012 -0.0006 -0.0018 0.0629 -0.0265 29 F :dzz 0.0026 -0.0001 0.0051 -0.0141 0.0040 0.0599 -0.0087 Orbital 8 9 10 11 12 13 14 1 B :s 0.0263 -0.0000 0.2019 0.4469 0.1550 0.0743 -0.0664 2 B :s 0.3614 -0.0000 1.1079 2.6284 0.5602 0.3282 -0.2402 3 B :s 0.2077 0.0000 -0.1983 -1.4445 0.1327 -0.0309 -0.5211 4 B :s -1.0661 0.0000 0.3060 3.2074 -1.1767 0.4239 0.7669 5 B :pz 0.5865 -0.0000 0.3745 -0.2991 -0.3798 3.1200 3.9514 6 B :pz 1.2952 0.0000 0.5514 -0.3244 0.5920 -4.2837 -7.6150 7 B :pz -1.4775 0.0000 0.1096 -0.0125 -0.4368 -0.0091 -1.2417 8 B :dxx 0.0275 0.0230 -0.0188 -0.1991 -0.0023 -0.0293 -0.0606 9 B :dyy 0.0275 -0.0230 -0.0188 -0.1991 -0.0023 -0.0293 -0.0606 10 B :dzz 0.0266 -0.0000 -0.0549 -0.1864 0.0679 0.0846 -0.0989 11 B :dxx 0.2125 -0.5116 -0.5066 -1.2343 0.2961 -0.0475 -0.2002 12 B :dyy 0.2125 0.5116 -0.5066 -1.2343 0.2961 -0.0475 -0.2002 13 B :dzz -0.0492 0.0000 0.7295 -1.7156 -0.2144 0.1306 -1.4329 14 B :fxxz -0.0704 -0.0039 -0.0238 0.0081 -0.0368 0.2787 0.3240 15 B :fyyz -0.0704 0.0039 -0.0238 0.0081 -0.0368 0.2787 0.3240 16 B :fzzz -0.1005 -0.0000 0.0286 -0.0233 0.0250 0.3829 0.4046 17 F :s -0.0109 0.0000 0.0573 -0.0330 0.0248 0.0636 -0.1405 18 F :s -0.0950 0.0000 -0.0679 0.0018 -0.0681 0.5038 -0.7009 19 F :s -0.1062 0.0000 -0.0477 0.0053 -0.3403 0.6456 -0.8281 20 F :s 0.8248 -0.0000 -1.1413 0.8905 1.7819 -3.6404 6.6161 21 F :pz 0.4094 -0.0000 0.0875 -0.0207 -0.2764 0.0064 -0.0816 22 F :pz -0.0324 0.0000 -0.2330 0.1428 -1.1165 -0.4037 0.7328 23 F :pz 0.0234 0.0000 1.0391 -0.7537 1.3146 0.7862 -2.4112 24 F :dxx -0.0093 -0.0009 -0.0146 0.0055 -0.0360 0.0491 -0.0572 25 F :dyy -0.0093 0.0009 -0.0146 0.0055 -0.0360 0.0491 -0.0572 26 F :dzz -0.0087 0.0000 -0.0025 0.0011 -0.0301 0.0612 -0.0638 27 F :dxx -0.0933 -0.0070 -0.0040 -0.0191 -0.2457 0.4819 -0.6216 28 F :dyy -0.0933 0.0070 -0.0040 -0.0191 -0.2457 0.4819 -0.6216 29 F :dzz -0.0536 0.0000 -0.0464 0.0178 -0.2406 0.5093 -0.7153 30 F :fxxz 0.0050 0.0003 0.0150 -0.0079 0.0749 0.0214 -0.0462 31 F :fyyz 0.0050 -0.0003 0.0150 -0.0079 0.0749 0.0214 -0.0462 32 F :fzzz 0.0018 -0.0000 0.0162 -0.0090 0.0759 0.0255 -0.0445 Orbital 15 8 B :dxx 0.0299 9 B :dyy -0.0299 11 B :dxx -0.0344 12 B :dyy 0.0344 14 B :fxxz 0.4626 15 B :fyyz -0.4626 27 F :dxx 0.1481 28 F :dyy -0.1481 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.1150 -0.8106 0.2403 0.1194 0.2154 -4.6189 0.0495 2 B :px 0.0160 0.2271 1.7775 -0.1888 -0.4373 6.9443 -0.3090 3 B :px -0.0005 -0.3998 -1.4382 0.1019 -0.3590 0.5988 0.0495 4 B :dxz -0.0114 -0.0025 0.0092 -0.0433 -0.0180 -0.0092 0.5254 5 B :dxz -0.0296 0.0186 -0.0003 1.1026 -0.5233 0.0465 -0.3310 6 B :fxxx 0.0000 -0.0174 -0.1146 0.0152 0.0345 -0.4768 -0.0784 7 B :fxyy 0.0000 -0.0174 -0.1146 0.0152 0.0345 -0.4768 -0.0784 8 B :fxzz -0.0087 -0.0142 -0.1183 0.0139 -0.0102 -0.4916 0.4789 9 F :px -0.9350 0.2322 0.0022 -0.2486 -0.2452 -0.0559 -0.2500 10 F :px 0.0070 -0.0505 -0.0474 -0.1184 -1.3865 -0.0503 0.1835 11 F :px -0.0432 0.0892 0.0583 -0.1119 1.7578 -0.0091 0.0718 13 F :dxz 0.0135 0.0063 -0.0088 0.0043 0.0403 -0.0154 -0.3749 14 F :fxxx -0.0005 0.0039 0.0031 0.0092 0.0959 0.0029 -0.0159 15 F :fxyy -0.0005 0.0039 0.0031 0.0092 0.0959 0.0029 -0.0159 16 F :fxzz -0.0021 0.0035 0.0044 0.0082 0.0952 0.0029 -0.0085 Orbital 8 9 10 11 1 B :px 0.0000 -0.0519 0.3406 0.4485 2 B :px -0.0000 -0.1242 -5.5180 -0.4356 3 B :px -0.0000 0.1273 0.6268 -0.2098 4 B :dxz 0.0000 -1.0868 0.0323 -0.1032 5 B :dxz -0.0000 0.7165 -0.0887 -0.3908 6 B :fxxx -0.2041 -0.0442 0.8666 0.0900 7 B :fxyy 0.6124 -0.0442 0.8666 0.0900 8 B :fxzz -0.0000 0.3325 0.7707 -0.4793 9 F :px 0.0000 0.0269 -0.0228 0.0660 10 F :px -0.0000 -0.0465 0.0321 -0.2409 11 F :px 0.0000 -0.3320 0.1161 0.5376 12 F :dxz -0.0000 -0.0102 -0.0008 -0.0022 13 F :dxz 0.0000 -0.0811 -0.0593 -1.0446 14 F :fxxx -0.0005 0.0083 -0.0026 0.0172 15 F :fxyy 0.0016 0.0083 -0.0026 0.0172 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.1150 -0.8106 0.2403 0.1194 0.2154 -4.6189 0.0495 2 B :py 0.0160 0.2271 1.7775 -0.1888 -0.4373 6.9443 -0.3090 3 B :py -0.0005 -0.3998 -1.4382 0.1019 -0.3590 0.5988 0.0495 4 B :dyz -0.0114 -0.0025 0.0092 -0.0433 -0.0180 -0.0092 0.5254 5 B :dyz -0.0296 0.0186 -0.0003 1.1026 -0.5233 0.0465 -0.3310 6 B :fxxy 0.0000 -0.0174 -0.1146 0.0152 0.0345 -0.4768 -0.0784 7 B :fyyy 0.0000 -0.0174 -0.1146 0.0152 0.0345 -0.4768 -0.0784 8 B :fyzz -0.0087 -0.0142 -0.1183 0.0139 -0.0102 -0.4916 0.4789 9 F :py -0.9350 0.2322 0.0022 -0.2486 -0.2452 -0.0559 -0.2500 10 F :py 0.0070 -0.0505 -0.0474 -0.1184 -1.3865 -0.0503 0.1835 11 F :py -0.0432 0.0892 0.0583 -0.1119 1.7578 -0.0091 0.0718 13 F :dyz 0.0135 0.0063 -0.0088 0.0043 0.0403 -0.0154 -0.3749 14 F :fxxy -0.0005 0.0039 0.0031 0.0092 0.0959 0.0029 -0.0159 15 F :fyyy -0.0005 0.0039 0.0031 0.0092 0.0959 0.0029 -0.0159 16 F :fyzz -0.0021 0.0035 0.0044 0.0082 0.0952 0.0029 -0.0085 Orbital 8 9 10 11 1 B :py 0.0000 -0.0519 0.3406 0.4485 2 B :py -0.0000 -0.1242 -5.5180 -0.4356 3 B :py 0.0000 0.1273 0.6268 -0.2098 4 B :dyz 0.0000 -1.0868 0.0323 -0.1032 5 B :dyz -0.0000 0.7165 -0.0887 -0.3908 6 B :fxxy 0.6124 -0.0442 0.8666 0.0900 7 B :fyyy -0.2041 -0.0442 0.8666 0.0900 8 B :fyzz -0.0000 0.3325 0.7707 -0.4793 9 F :py -0.0000 0.0269 -0.0228 0.0660 10 F :py -0.0000 -0.0465 0.0321 -0.2409 11 F :py 0.0000 -0.3320 0.1161 0.5376 12 F :dyz -0.0000 -0.0102 -0.0008 -0.0022 13 F :dyz -0.0000 -0.0811 -0.0593 -1.0446 14 F :fxxy 0.0016 0.0083 -0.0026 0.0172 15 F :fyyy -0.0005 0.0083 -0.0026 0.0172 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :dxy -0.0460 -0.0599 1.1924 0.0993 0.0005 -0.0115 2 B :dxy 1.0233 0.0688 -0.6119 -0.1425 0.0202 0.0399 3 B :fxyz 0.0078 -0.9252 -0.0167 -0.3910 0.0591 0.0494 4 F :dxy 0.0018 0.0073 0.0003 -0.0086 -0.0227 1.1604 5 F :dxy 0.0140 -0.2961 -0.0657 0.9678 0.0060 -0.5851 6 F :fxyz -0.0007 0.0110 -0.0022 0.0018 1.0011 0.0225 Total CPU time used in SIRIUS : 0.44 seconds Total wall time used in SIRIUS : 0.10 seconds Date and time (Linux) : Wed Oct 9 16:29:08 2019 Host name : nazare087.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.2661 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.8011 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster MP2 energy : -124.4068558855435072 Iter. 1: Coupled cluster CC2 energy : -124.4062258042879563 Iter. 2: Coupled cluster CC2 energy : -124.4131469098414016 Iter. 3: Coupled cluster CC2 energy : -124.4171004169974140 Iter. 4: Coupled cluster CC2 energy : -124.4178326144335642 Iter. 5: Coupled cluster CC2 energy : -124.4179538855359368 Iter. 6: Coupled cluster CC2 energy : -124.4180453823656052 Iter. 7: Coupled cluster CC2 energy : -124.4180726911563823 Iter. 8: Coupled cluster CC2 energy : -124.4180650897727958 Iter. 9: Coupled cluster CC2 energy : -124.4180645341517533 Iter. 10: Coupled cluster CC2 energy : -124.4180646776659529 Iter. 11: Coupled cluster CC2 energy : -124.4180644170023697 Iter. 12: Coupled cluster CC2 energy : -124.4180643160340622 Iter. 13: Coupled cluster CC2 energy : -124.4180642178926632 Iter. 14: Coupled cluster CC2 energy : -124.4180641593517009 Iter. 15: Coupled cluster CC2 energy : -124.4180641347598169 Iter. 16: Coupled cluster CC2 energy : -124.4180641221862231 Iter. 17: Coupled cluster CC2 energy : -124.4180641228395530 CC2 energy converged to within 0.10D-07 is -124.418064122840 Final 2-norm of the CC vector function: 1.99648249D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0700958310 Total MP2 energy: -124.4068558855 Total CC2 energy: -124.4180641228 +--------------------------------------------+ ! 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: 13665 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2403862206 6.5412418072 2 0.2439392444 6.6379245036 3 0.3518747716 9.5749996030 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.177677902251872 @@ 1 2 -124.174124878426838 @@ 1 3 -124.066189351267809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9702 % Double Excitation Contribution : 9.0298 % ||T1||/||T2|| : 3.1740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.655875 | | 3 3 | 1 1 | 97 | | -0.655875 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.104548 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.104548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.190757 Printed all double excitations greater than 0.060099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6035 % Double Excitation Contribution : 11.3965 % ||T1||/||T2|| : 2.7883 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 | 82 | | 0.629094 | | 3 3 | 1 1 | 97 | | 0.629094 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.101823 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.171720 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.101823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9175 Printed all single excitations greater than 0.188259 Printed all double excitations greater than 0.067517 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0846 % Double Excitation Contribution : 4.9154 % ||T1||/||T2|| : 4.3982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.911184 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 2 | 57 28 | 1624 | 0.044713 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.046947 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.047959 | | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.063562 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.063562 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.051124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9206 Printed all single excitations greater than 0.195023 Printed all double excitations greater than 0.044342 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2322701091 6.3203911783 2 0.2381869450 6.4813964755 3 0.2566931984 6.9849772456 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.185794013773716 @@ 1 2 -124.179877177792449 @@ 1 3 -124.161370924443432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5886 % Double Excitation Contribution (+/-): 1.7777 % / 1.6337 % ||T1||/||T2|| : 5.3210 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 | 82 | | 0.673784 | | 3 3 | 1 1 | 97 | | 0.673784 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.080764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.196559 Printed all double excitations greater than 0.036940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3450 % Double Excitation Contribution (+/-): 1.0974 % / 2.5576 % ||T1||/||T2|| : 5.1342 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 | 82 | | -0.674767 | | 3 3 | 1 1 | 97 | | 0.674767 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.090075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.196311 Printed all double excitations greater than 0.038236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2082 % Double Excitation Contribution (+/-): 0.2364 % / 0.5554 % ||T1||/||T2|| : 11.1937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.883921 | | 1 1 | 3 3 | 57 | | 0.432566 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | 0.019853 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.020696 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | 0.019853 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.020696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199207 Printed all double excitations greater than 0.017796 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2051976166 5.5837111838 2 0.3597675495 9.7897730150 3 0.3845134513 10.4631432584 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.212866506256262 @@ 2 2 -124.058296573364970 @@ 2 3 -124.033550671495732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8708 % Double Excitation Contribution : 5.1292 % ||T1||/||T2|| : 4.3007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.233007 | | 2 1 | 1 3 | 31 | | 0.914478 | | 2 1 | 2 3 | 32 | | -0.206956 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.060135 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.057898 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.073869 | | 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | -0.049805 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.064708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194803 Printed all double excitations greater than 0.045295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8161 % Double Excitation Contribution : 8.1839 % ||T1||/||T2|| : 3.3495 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 | 46 | | -0.867381 | | 1 2 | 3 1 | 48 | | -0.267607 | | 2 1 | 1 2 | 16 | | -0.260052 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 11 3 3 | 33 65 | 5025 | -0.064515 | | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | 0.118391 | | 2 1 1 1 | 10 12 1 3 | 10 66 | 5080 | -0.057540 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | 0.098800 | | 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | 0.077778 | | 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | 0.065741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.191641 Printed all double excitations greater than 0.057215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2666 % Double Excitation Contribution : 7.7334 % ||T1||/||T2|| : 3.4541 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 | 46 | | -0.295112 | | 2 1 | 1 2 | 16 | | 0.844233 | | 2 1 | 1 3 | 31 | | 0.275451 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.074023 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.061732 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.060438 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.066506 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.076087 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.064863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.192111 Printed all double excitations greater than 0.055618 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1094634081 2.9786508558 2 0.3239044758 8.8138891370 3 0.3462309199 9.4214225860 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.308600714700276 @@ 2 2 -124.094159647087523 @@ 2 3 -124.071833202967809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4770 % Double Excitation Contribution (+/-): 0.1261 % / 0.3968 % ||T1||/||T2|| : 13.7918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.938247 | | 2 1 | 2 3 | 32 | | -0.313522 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.014631 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.018073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.199476 Printed all double excitations greater than 0.014463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1868 % Double Excitation Contribution (+/-): 0.7660 % / 2.0471 % ||T1||/||T2|| : 5.8777 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 | 46 | | -0.250874 | | 2 1 | 1 2 | 16 | | 0.898046 | | 2 1 | 2 2 | 17 | | -0.253330 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | 0.033808 | | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.044930 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.042244 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.043993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.197167 Printed all double excitations greater than 0.033545 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3630 % Double Excitation Contribution (+/-): 0.6914 % / 1.9456 % ||T1||/||T2|| : 6.0764 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 | 46 | | 0.892670 | | 1 2 | 3 1 | 48 | | 0.294657 | | 2 1 | 1 2 | 16 | | 0.235606 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 11 3 3 | 33 65 | (-) 5025 | -0.032546 | | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.056385 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.043701 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.049693 | | 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | 0.033228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.197345 Printed all double excitations greater than 0.032478 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2051976166 5.5837111838 2 0.3597675495 9.7897730150 3 0.3845134513 10.4631432584 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.212866506256262 @@ 3 2 -124.058296573364956 @@ 3 3 -124.033550671495732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8708 % Double Excitation Contribution : 5.1292 % ||T1||/||T2|| : 4.3007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.233007 | | 3 1 | 1 3 | 31 | | 0.914478 | | 3 1 | 2 3 | 32 | | -0.206956 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.060135 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.057898 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.064708 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.073869 | | 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | -0.049805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194803 Printed all double excitations greater than 0.045295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8161 % Double Excitation Contribution : 8.1839 % ||T1||/||T2|| : 3.3495 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 | 52 | | -0.867381 | | 1 3 | 3 1 | 54 | | -0.267607 | | 3 1 | 1 2 | 16 | | -0.260052 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | 0.077778 | | 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | 0.065741 | | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | 0.098800 | | 1 1 3 1 | 24 19 1 3 | 75 73 | 5691 | -0.064515 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | 0.118391 | | 1 1 3 1 | 16 20 1 3 | 67 74 | 5761 | -0.057540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.191641 Printed all double excitations greater than 0.057215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2666 % Double Excitation Contribution : 7.7334 % ||T1||/||T2|| : 3.4541 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 | 52 | | -0.295112 | | 3 1 | 1 2 | 16 | | 0.844233 | | 3 1 | 1 3 | 31 | | 0.275451 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.066506 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.061732 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.060438 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.074023 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.064863 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.076087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.192111 Printed all double excitations greater than 0.055618 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1094634081 2.9786508558 2 0.3239044758 8.8138891370 3 0.3462309199 9.4214225860 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.308600714700276 @@ 3 2 -124.094159647087523 @@ 3 3 -124.071833202967795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4770 % Double Excitation Contribution (+/-): 0.1261 % / 0.3968 % ||T1||/||T2|| : 13.7918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.938247 | | 3 1 | 2 3 | 32 | | -0.313522 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.018073 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.014631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.199476 Printed all double excitations greater than 0.014463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1868 % Double Excitation Contribution (+/-): 0.7660 % / 2.0471 % ||T1||/||T2|| : 5.8777 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 | 52 | | -0.250874 | | 3 1 | 1 2 | 16 | | 0.898046 | | 3 1 | 2 2 | 17 | | -0.253330 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | 0.033808 | | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.043993 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.044930 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.042244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.197167 Printed all double excitations greater than 0.033545 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3630 % Double Excitation Contribution (+/-): 0.6914 % / 1.9456 % ||T1||/||T2|| : 6.0764 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 | 52 | | 0.892670 | | 1 3 | 3 1 | 54 | | 0.294657 | | 3 1 | 1 2 | 16 | | 0.235606 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | 0.033228 | | 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.049693 | | 1 1 3 1 | 24 19 1 3 | 75 73 | (-) 5691 | -0.032546 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.056385 | | 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.043701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.197345 Printed all double excitations greater than 0.032478 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2403860378 6.5412368341 2 0.2420915810 6.5876470250 3 0.5295107164 14.4087195462 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.177678085008807 @@ 4 2 -124.175972541825573 @@ 4 3 -123.888553406479886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9635 % Double Excitation Contribution : 11.0365 % ||T1||/||T2|| : 2.8392 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 | 34 | | 0.648583 | | 3 2 | 1 1 | 19 | | 0.648619 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.107289 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.099486 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.107284 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.099491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.188641 Printed all double excitations greater than 0.066443 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6534 % Double Excitation Contribution : 10.3466 % ||T1||/||T2|| : 2.9436 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 | 34 | | 0.651218 | | 3 2 | 1 1 | 19 | | -0.651163 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.095674 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.095683 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.095683 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.095674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.189371 Printed all double excitations greater than 0.064332 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2334 % Double Excitation Contribution : 10.7666 % ||T1||/||T2|| : 2.8789 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 | 35 | | 0.647690 | | 3 2 | 2 1 | 20 | | 0.647541 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.094257 | | 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.103350 | | 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.103372 | | 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.094237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.188927 Printed all double excitations greater than 0.065625 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 20 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2381869085 6.4813954796 2 0.2416734314 6.5762685940 3 0.5304125461 14.4332595810 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.179877214388895 @@ 4 2 -124.176390691481501 @@ 4 3 -123.887651576764171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3450 % Double Excitation Contribution (+/-): 1.0974 % / 2.5576 % ||T1||/||T2|| : 5.1342 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 | 34 | | 0.674736 | | 3 2 | 1 1 | 19 | | 0.674795 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.047072 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.043003 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.047069 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.043006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.196311 Printed all double excitations greater than 0.038236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0877 % Double Excitation Contribution (+/-): 1.1213 % / 2.7910 % ||T1||/||T2|| : 4.9558 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 | 34 | | 0.674351 | | 3 2 | 1 1 | 19 | | -0.674327 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.053569 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.045446 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.053572 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.045444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.196049 Printed all double excitations greater than 0.039559 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8140 % Double Excitation Contribution (+/-): 1.3818 % / 2.8043 % ||T1||/||T2|| : 4.7843 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 | 35 | | 0.671997 | | 3 2 | 2 1 | 20 | | 0.671995 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.040945 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.048092 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.040945 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.052822 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.052821 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.048094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.195769 Printed all double excitations greater than 0.040920 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -124.4180641228395530 Iter. 1: Coupled cluster CCSD energy : -124.4041964730990486 Iter. 2: Coupled cluster CCSD energy : -124.4130332875317038 Iter. 3: Coupled cluster CCSD energy : -124.4193755521672813 Iter. 4: Coupled cluster CCSD energy : -124.4186808330697431 Iter. 5: Coupled cluster CCSD energy : -124.4188192297381903 Iter. 6: Coupled cluster CCSD energy : -124.4186752716354931 Iter. 7: Coupled cluster CCSD energy : -124.4186229431603294 Iter. 8: Coupled cluster CCSD energy : -124.4186211646003954 Iter. 9: Coupled cluster CCSD energy : -124.4186238492912935 Iter. 10: Coupled cluster CCSD energy : -124.4186224975990598 Iter. 11: Coupled cluster CCSD energy : -124.4186230865508094 Iter. 12: Coupled cluster CCSD energy : -124.4186228867717290 Iter. 13: Coupled cluster CCSD energy : -124.4186228999461150 Iter. 14: Coupled cluster CCSD energy : -124.4186227816212380 Iter. 15: Coupled cluster CCSD energy : -124.4186227644023433 Iter. 16: Coupled cluster CCSD energy : -124.4186227847635422 Iter. 17: Coupled cluster CCSD energy : -124.4186227837342926 CCSD energy converged to within 0.10D-07 is -124.418622783734 Final 2-norm of the CC vector function: 3.91924302D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0700958310 Total RSTAR energy: -124.4180641228 Total CCSD energy: -124.4186227837 +--------------------------------------------+ ! 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: 13665 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 0.2722175495 7.4074163285 2 0.2928041122 7.9676051959 3 0.3650861182 9.9344986311 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.146405234220282 @@ 1 2 -124.125818671513429 @@ 1 3 -124.053536665569212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0242 % Double Excitation Contribution : 7.9758 % ||T1||/||T2|| : 3.3968 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 | 82 | | 0.660373 | | 3 3 | 1 1 | 97 | | -0.660373 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.068537 | | 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | -0.058786 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.068537 | | 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | 0.058786 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.061694 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.061694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.191859 Printed all double excitations greater than 0.056483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5880 % Double Excitation Contribution : 7.4120 % ||T1||/||T2|| : 3.5344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.388245 | | 2 2 | 1 1 | 82 | | 0.585823 | | 3 3 | 1 1 | 97 | | 0.585823 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.056578 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.056578 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.081420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9220 Printed all single excitations greater than 0.192445 Printed all double excitations greater than 0.054450 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2550 % Double Excitation Contribution : 8.7450 % ||T1||/||T2|| : 3.2303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.797868 | | 2 2 | 1 1 | 82 | | 0.309205 | | 3 3 | 1 1 | 97 | | 0.309205 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.083818 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.079274 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.080052 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.079274 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.080052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9275 Printed all single excitations greater than 0.191055 Printed all double excitations greater than 0.059144 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 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 0.2583872009 7.0310733976 2 0.2614165831 7.1135070810 3 0.2677455358 7.2857266455 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.160235582872986 @@ 1 2 -124.157206200656404 @@ 1 3 -124.150877247923404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8762 % Double Excitation Contribution (+/-): 0.7802 % / 1.3436 % ||T1||/||T2|| : 6.7886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.503387 | | 1 1 | 3 3 | 57 | | 0.257661 | | 2 2 | 1 1 | 82 | | 0.549630 | | 3 3 | 1 1 | 97 | | 0.549630 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.031795 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.031795 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.034064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.197865 Printed all double excitations greater than 0.029147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8591 % Double Excitation Contribution (+/-): 0.2540 % / 0.8868 % ||T1||/||T2|| : 9.3087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.840532 | | 1 1 | 3 3 | 57 | | 0.418750 | | 2 2 | 1 1 | 82 | | -0.202120 | | 3 3 | 1 1 | 97 | | -0.202120 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.022903 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.022903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198856 Printed all double excitations greater than 0.021362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2882 % Double Excitation Contribution (+/-): 0.7834 % / 1.9284 % ||T1||/||T2|| : 5.9896 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 | 82 | | -0.678223 | | 3 3 | 1 1 | 97 | | 0.678223 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.035897 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.036160 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.035897 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.036160 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.049444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.197270 Printed all double excitations greater than 0.032935 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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 0.2101314977 5.7179689185 2 0.3643630036 9.9148216821 3 0.3903030493 10.6206862323 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.208491286036406 @@ 2 2 -124.054259780162269 @@ 2 3 -124.028319734453888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4782 % Double Excitation Contribution : 6.5218 % ||T1||/||T2|| : 3.7859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.199211 | | 2 1 | 1 3 | 31 | | 0.912750 | | 2 1 | 2 3 | 32 | | -0.214404 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.079048 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.072998 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.069887 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.061214 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.061214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.193368 Printed all double excitations greater than 0.051076 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9671 % Double Excitation Contribution : 9.0329 % ||T1||/||T2|| : 3.1734 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 | 46 | | -0.844629 | | 1 2 | 3 1 | 48 | | -0.319441 | | 2 1 | 1 2 | 16 | | -0.262724 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.069696 | | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | 0.077325 | | 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | 0.112452 | | 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | 0.085189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.190753 Printed all double excitations greater than 0.060109 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1389 % Double Excitation Contribution : 11.8611 % ||T1||/||T2|| : 2.7260 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 | 46 | | -0.302221 | | 2 1 | 1 2 | 16 | | 0.831166 | | 2 1 | 1 3 | 31 | | 0.216883 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.085099 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.074289 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.153193 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.124010 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.090781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.187765 Printed all double excitations greater than 0.068880 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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 0.1180592648 3.2125560153 2 0.3322109590 9.0399200436 3 0.3502644257 9.5311798618 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.300563518888282 @@ 2 2 -124.086411824753597 @@ 2 3 -124.068358358071706 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3390 % Double Excitation Contribution (+/-): 0.0963 % / 0.5647 % ||T1||/||T2|| : 12.2591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.937105 | | 2 1 | 2 3 | 32 | | -0.313591 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.017710 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.019194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199338 Printed all double excitations greater than 0.016260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1098 % Double Excitation Contribution (+/-): 0.4748 % / 2.4154 % ||T1||/||T2|| : 5.7965 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 | 46 | | -0.347957 | | 2 1 | 1 2 | 16 | | 0.857255 | | 2 1 | 2 2 | 17 | | -0.242492 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.048719 | | 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | 0.046593 | | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.054231 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.041932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.197089 Printed all double excitations greater than 0.034001 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5676 % Double Excitation Contribution (+/-): 0.3805 % / 2.0519 % ||T1||/||T2|| : 6.3334 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 | 46 | | 0.844881 | | 1 2 | 3 1 | 48 | | 0.330775 | | 2 1 | 1 2 | 16 | | 0.336318 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.037362 | | 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | 0.043785 | | 1 1 2 1 | 15 11 1 3 | 60 65 | (-) 5052 | 0.038518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.197553 Printed all double excitations greater than 0.031192 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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 0.2101314977 5.7179689185 2 0.3643630036 9.9148216821 3 0.3903030493 10.6206862323 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.208491286036391 @@ 3 2 -124.054259780162283 @@ 3 3 -124.028319734453873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4782 % Double Excitation Contribution : 6.5218 % ||T1||/||T2|| : 3.7859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.199211 | | 3 1 | 1 3 | 31 | | 0.912750 | | 3 1 | 2 3 | 32 | | -0.214404 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.079048 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.072998 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.069887 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.061214 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.061214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.193368 Printed all double excitations greater than 0.051076 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9671 % Double Excitation Contribution : 9.0329 % ||T1||/||T2|| : 3.1734 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 | 52 | | -0.844629 | | 1 3 | 3 1 | 54 | | -0.319441 | | 3 1 | 1 2 | 16 | | -0.262724 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.069696 | | 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | 0.112452 | | 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | 0.085189 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | 0.077325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.190753 Printed all double excitations greater than 0.060109 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1389 % Double Excitation Contribution : 11.8611 % ||T1||/||T2|| : 2.7260 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 | 52 | | -0.302221 | | 3 1 | 1 2 | 16 | | 0.831166 | | 3 1 | 1 3 | 31 | | 0.216883 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.085099 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.074289 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.153193 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.124010 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.090781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.187765 Printed all double excitations greater than 0.068880 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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 0.1180592648 3.2125560153 2 0.3322109590 9.0399200436 3 0.3502644257 9.5311798618 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.300563518888268 @@ 3 2 -124.086411824753583 @@ 3 3 -124.068358358071720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3390 % Double Excitation Contribution (+/-): 0.0963 % / 0.5647 % ||T1||/||T2|| : 12.2591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.937105 | | 3 1 | 2 3 | 32 | | -0.313591 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.017710 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.019194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199338 Printed all double excitations greater than 0.016260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1098 % Double Excitation Contribution (+/-): 0.4748 % / 2.4154 % ||T1||/||T2|| : 5.7965 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 | 52 | | -0.347957 | | 3 1 | 1 2 | 16 | | 0.857255 | | 3 1 | 2 2 | 17 | | -0.242492 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.048719 | | 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | 0.046593 | | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.054231 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.041932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.197089 Printed all double excitations greater than 0.034001 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5676 % Double Excitation Contribution (+/-): 0.3805 % / 2.0519 % ||T1||/||T2|| : 6.3334 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 | 52 | | 0.844881 | | 1 3 | 3 1 | 54 | | 0.330775 | | 3 1 | 1 2 | 16 | | 0.336318 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | 0.043785 | | 3 1 1 1 | 9 20 2 3 | 24 74 | (-) 5718 | 0.038518 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.037362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.197553 Printed all double excitations greater than 0.031192 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 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 0.2722159585 7.4073730359 2 0.2746018635 7.4722968114 3 0.4168010141 11.3417325326 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.146406825194660 @@ 4 2 -124.144020920274286 @@ 4 3 -124.001821769677051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0369 % Double Excitation Contribution : 8.9631 % ||T1||/||T2|| : 3.1870 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 | 34 | | 0.656820 | | 3 2 | 1 1 | 19 | | 0.656820 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.075990 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.064803 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.064803 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.068176 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.068176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.190826 Printed all double excitations greater than 0.059877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3914 % Double Excitation Contribution : 7.6086 % ||T1||/||T2|| : 3.4847 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 | 34 | | 0.661826 | | 3 2 | 1 1 | 19 | | -0.661826 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.055373 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.055373 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.055373 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.055373 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.069243 | | 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | -0.059151 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.069243 | | 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | 0.059151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.192241 Printed all double excitations greater than 0.055167 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.7138 % Double Excitation Contribution : 91.2862 % ||T1||/||T2|| : 0.3090 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 | 34 | | 0.077024 | | 3 2 | 1 1 | 19 | | 0.077024 | | 4 1 | 1 3 | 13 | | -0.266644 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.845009 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.253288 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.253288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.059038 Printed all double excitations greater than 0.191088 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 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 0.2677456634 7.2857301185 2 0.2717366477 7.3943303245 3 0.3934425277 10.7061157871 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.150877120292932 @@ 4 2 -124.146886136035036 @@ 4 3 -124.025180255984708 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2880 % Double Excitation Contribution (+/-): 0.7837 % / 1.9282 % ||T1||/||T2|| : 5.9895 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 | 34 | | 0.678220 | | 3 2 | 1 1 | 19 | | 0.678220 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.035918 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.036159 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.035918 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.036159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.197269 Printed all double excitations greater than 0.032936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8094 % Double Excitation Contribution (+/-): 0.7928 % / 2.3978 % ||T1||/||T2|| : 5.5084 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 | 34 | | 0.677393 | | 3 2 | 1 1 | 19 | | -0.677393 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.044307 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.036044 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.036236 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.036044 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.036236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.196784 Printed all double excitations greater than 0.035725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5725 % Double Excitation Contribution (+/-): 3.5570 % / 89.8706 % ||T1||/||T2|| : 0.2652 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 | 34 | | 0.177469 | | 3 2 | 1 1 | 19 | | -0.177469 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.838745 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.268880 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.268880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.051274 Printed all double excitations greater than 0.193316 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -124.4186227837342926 Iter. 1: Coupled cluster CC3 energy : -124.4348873037233716 Iter. 2: Coupled cluster CC3 energy : -124.4338437771378523 Iter. 3: Coupled cluster CC3 energy : -124.4349825549177808 Iter. 4: Coupled cluster CC3 energy : -124.4355279682265660 Iter. 5: Coupled cluster CC3 energy : -124.4355160597724819 Iter. 6: Coupled cluster CC3 energy : -124.4354703068989636 Iter. 7: Coupled cluster CC3 energy : -124.4354836790422922 Iter. 8: Coupled cluster CC3 energy : -124.4354822781030805 Iter. 9: Coupled cluster CC3 energy : -124.4354824156465611 Iter. 10: Coupled cluster CC3 energy : -124.4354827112869941 Iter. 11: Coupled cluster CC3 energy : -124.4354827282325431 Iter. 12: Coupled cluster CC3 energy : -124.4354827469039009 Iter. 13: Coupled cluster CC3 energy : -124.4354827425820389 CC3 energy converged to within 0.10D-07 is -124.435482742582 Final 2-norm of the CC vector function: 2.46453355D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0700958310 Total RSTAR energy: -124.4186227837 Total CC3 energy: -124.4354827426 +--------------------------------------------+ ! 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: 13665 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= 0.365086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2512305078 6.8363298730 2 0.2611062009 7.1050611534 3 0.3553635836 9.6699350085 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.184252234781781 @@ 1 2 -124.174376541642033 @@ 1 3 -124.080119158948477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7739 % Double Excitation Contribution : 15.2261 % ||T1||/||T2|| : 2.3596 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 | 82 | | 0.630606 | | 3 3 | 1 1 | 97 | | -0.630606 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.109445 | | 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | -0.085834 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.109445 | | 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | 0.085834 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.119050 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.119050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9286 Printed all single excitations greater than 0.184145 Printed all double excitations greater than 0.078041 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.5722 % Double Excitation Contribution : 18.4278 % ||T1||/||T2|| : 2.1039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.313912 | | 2 2 | 1 1 | 82 | | 0.561584 | | 3 3 | 1 1 | 97 | | 0.561584 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.100154 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.100154 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.116465 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.214863 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.116465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9070 Printed all single excitations greater than 0.180635 Printed all double excitations greater than 0.085855 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6225 % Double Excitation Contribution : 12.3775 % ||T1||/||T2|| : 2.6607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.852512 | | 1 1 | 2 3 | 56 | | 0.187879 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.089016 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.077266 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.108375 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.096641 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.108375 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.096641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9045 Printed all single excitations greater than 0.187214 Printed all double excitations greater than 0.070363 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= 0.355364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251388 6.840622 2 0.261413 7.113400 3 0.355432 9.671802 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 -124.080050561268365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8345 % Double Excitation Contribution : 15.1655 % ||T1||/||T2|| : 2.3651 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 | 82 | | 0.630848 | | 3 3 | 1 1 | 97 | | -0.630848 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.109169 | | 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | -0.085677 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.109169 | | 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | 0.085677 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.118557 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.118557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9287 Printed all single excitations greater than 0.184211 Printed all double excitations greater than 0.077886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.7022 % Double Excitation Contribution : 18.2978 % ||T1||/||T2|| : 2.1131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.314245 | | 2 2 | 1 1 | 82 | | 0.562072 | | 3 3 | 1 1 | 97 | | 0.562072 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.099817 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.099817 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.115888 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.213472 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.115888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9072 Printed all single excitations greater than 0.180779 Printed all double excitations greater than 0.085552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6456 % Double Excitation Contribution : 12.3544 % ||T1||/||T2|| : 2.6635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.852229 | | 1 1 | 2 3 | 56 | | 0.187936 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.088996 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.076932 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.108253 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.096597 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.108253 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.096597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9042 Printed all single excitations greater than 0.187238 Printed all double excitations greater than 0.070298 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= 0.261413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252869 6.880918 2 0.264082 7.186044 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= 0.264082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252831 6.879870 2 0.264016 7.184242 Converged root to diff. 0.000066 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.171466692201264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3805 % Double Excitation Contribution : 14.6195 % ||T1||/||T2|| : 2.4166 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 | 82 | | 0.633072 | | 3 3 | 1 1 | 97 | | -0.633072 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.106541 | | 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | -0.084180 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.106541 | | 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | 0.084180 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.114400 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.114400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9298 Printed all single excitations greater than 0.184803 Printed all double excitations greater than 0.076471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7991 % Double Excitation Contribution : 17.2009 % ||T1||/||T2|| : 2.1940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.317051 | | 2 2 | 1 1 | 82 | | 0.566121 | | 3 3 | 1 1 | 97 | | 0.566121 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.096716 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.096716 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.110888 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.201756 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.110888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9086 Printed all single excitations greater than 0.181988 Printed all double excitations greater than 0.082948 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.252831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252991 6.884234 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.252991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252990 6.884213 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 -124.182492546039725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4406 % Double Excitation Contribution : 14.5594 % ||T1||/||T2|| : 2.4225 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 | 82 | | 0.633309 | | 3 3 | 1 1 | 97 | | -0.633309 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | -0.106283 | | 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | -0.084014 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.106283 | | 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | 0.084014 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.113913 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.113913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9300 Printed all single excitations greater than 0.184868 Printed all double excitations greater than 0.076314 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 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= 0.267746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2449358448 6.6650433805 2 0.2512349072 6.8364495858 3 0.2576085633 7.0098855927 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.190546897752213 @@ 1 2 -124.184247835418859 @@ 1 3 -124.177874179247212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3944 % Double Excitation Contribution (+/-): 2.8658 % / 2.7398 % ||T1||/||T2|| : 4.1036 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 | 82 | | 0.662276 | | 3 3 | 1 1 | 97 | | 0.662276 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.056035 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.054957 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.056035 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.054957 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.098572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.194314 Printed all double excitations greater than 0.047352 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0890 % Double Excitation Contribution (+/-): 1.6650 % / 4.2459 % ||T1||/||T2|| : 3.9897 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 | 82 | | -0.664146 | | 3 3 | 1 1 | 97 | | 0.664146 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.055548 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.056750 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.055548 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.056750 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.107535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.193999 Printed all double excitations greater than 0.048625 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4563 % Double Excitation Contribution (+/-): 0.3071 % / 1.2366 % ||T1||/||T2|| : 7.9863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.881874 | | 1 1 | 3 3 | 57 | | 0.430840 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.030215 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.030215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198450 Printed all double excitations greater than 0.024849 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= 0.257609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245024 6.667445 2 0.251345 6.839434 3 0.257652 7.011074 Converged root to diff. -0.000044 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.177830524142053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4210 % Double Excitation Contribution (+/-): 2.8468 % / 2.7321 % ||T1||/||T2|| : 4.1139 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 | 82 | | 0.662364 | | 3 3 | 1 1 | 97 | | 0.662364 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.055911 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.054839 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.055911 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.054839 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.098020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.194341 Printed all double excitations greater than 0.047240 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1166 % Double Excitation Contribution (+/-): 1.6581 % / 4.2253 % ||T1||/||T2|| : 3.9996 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 | 82 | | -0.664259 | | 3 3 | 1 1 | 97 | | 0.664259 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.055416 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.056643 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.055416 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.056643 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.107001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.194027 Printed all double excitations greater than 0.048511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4582 % Double Excitation Contribution (+/-): 0.3065 % / 1.2352 % ||T1||/||T2|| : 7.9913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.881862 | | 1 1 | 3 3 | 57 | | 0.430841 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.030174 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.030174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198452 Printed all double excitations greater than 0.024834 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= 0.251345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245087 6.669143 2 0.251420 6.841494 Converged root to diff. -0.000076 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.184062453550681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4382 % Double Excitation Contribution (+/-): 2.8349 % / 2.7269 % ||T1||/||T2|| : 4.1207 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 | 82 | | 0.662434 | | 3 3 | 1 1 | 97 | | 0.662434 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.055826 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.054751 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.055826 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.054751 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.097680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.194359 Printed all double excitations greater than 0.047167 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1345 % Double Excitation Contribution (+/-): 1.6535 % / 4.2120 % ||T1||/||T2|| : 4.0061 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 | 82 | | -0.664336 | | 3 3 | 1 1 | 97 | | 0.664336 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.055321 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.056560 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.055321 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.056560 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.106676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.194046 Printed all double excitations greater than 0.048438 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.245087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245146 6.670756 Converged root to diff. -0.000059 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.190336969247326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4549 % Double Excitation Contribution (+/-): 2.8234 % / 2.7218 % ||T1||/||T2|| : 4.1272 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 | 82 | | 0.662501 | | 3 3 | 1 1 | 97 | | 0.662501 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.055743 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.054666 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.055743 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.054666 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.097354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.194376 Printed all double excitations greater than 0.047096 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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= 0.390303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2068663625 5.6291200702 2 0.3517284199 9.5710171705 3 0.3705730847 10.0838065845 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.228616380079046 @@ 2 2 -124.083754322719102 @@ 2 3 -124.064909657922968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1428 % Double Excitation Contribution : 8.8572 % ||T1||/||T2|| : 3.2078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.203654 | | 2 1 | 1 3 | 31 | | 0.900603 | | 2 1 | 2 3 | 32 | | -0.207680 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.095186 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.086205 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.078755 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.067113 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.064837 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.070195 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.064837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.190938 Printed all double excitations greater than 0.059522 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.2218 % Double Excitation Contribution : 21.7782 % ||T1||/||T2|| : 1.8952 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 | 46 | | -0.676837 | | 1 2 | 3 1 | 48 | | -0.270385 | | 2 1 | 1 2 | 16 | | -0.471660 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.135611 | | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | 0.110246 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.212037 | | 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | 0.142159 | | 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | 0.100424 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.095668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9320 Printed all single excitations greater than 0.176886 Printed all double excitations greater than 0.093334 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.6763 % Double Excitation Contribution : 23.3237 % ||T1||/||T2|| : 1.8131 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 | 46 | | -0.502131 | | 1 2 | 3 1 | 48 | | -0.210297 | | 2 1 | 1 2 | 16 | | 0.629971 | | 2 1 | 1 3 | 31 | | 0.208012 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.105603 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.161189 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.123241 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.160980 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.159618 | | 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.111529 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.112892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9303 Printed all single excitations greater than 0.175130 Printed all double excitations greater than 0.096589 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= 0.370573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206951 5.631421 2 0.351990 9.578129 3 0.370903 10.092779 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= 0.370903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206949 5.631382 2 0.351985 9.578009 3 0.370897 10.092632 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.064585339765344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1811 % Double Excitation Contribution : 8.8189 % ||T1||/||T2|| : 3.2155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.203567 | | 2 1 | 1 3 | 31 | | 0.900815 | | 2 1 | 2 3 | 32 | | -0.207770 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.094954 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.086034 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.078268 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.067207 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.064804 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.069654 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.064804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.190978 Printed all double excitations greater than 0.059393 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.5223 % Double Excitation Contribution : 21.4777 % ||T1||/||T2|| : 1.9121 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 | 46 | | -0.681482 | | 1 2 | 3 1 | 48 | | -0.272096 | | 2 1 | 1 2 | 16 | | -0.467445 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.134366 | | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | 0.110206 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | 0.093139 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.208596 | | 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | 0.142337 | | 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | 0.100650 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.093306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.177226 Printed all double excitations greater than 0.092688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.8464 % Double Excitation Contribution : 23.1536 % ||T1||/||T2|| : 1.8218 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 | 46 | | -0.498079 | | 1 2 | 3 1 | 48 | | -0.208595 | | 2 1 | 1 2 | 16 | | 0.634668 | | 2 1 | 1 3 | 31 | | 0.208911 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.105775 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.162301 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.124067 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.160660 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.158061 | | 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.109468 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.112068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9308 Printed all single excitations greater than 0.175324 Printed all double excitations greater than 0.096236 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= 0.351985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207029 5.633540 2 0.352225 9.584539 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= 0.352225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207028 5.633512 2 0.352222 9.584456 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.083260466203797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2163 % Double Excitation Contribution : 8.7837 % ||T1||/||T2|| : 3.2225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.203478 | | 2 1 | 1 3 | 31 | | 0.901015 | | 2 1 | 2 3 | 32 | | -0.207838 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.094746 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.085885 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.077826 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.067286 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.064772 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.069165 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.064772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.191014 Printed all double excitations greater than 0.059275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.7923 % Double Excitation Contribution : 21.2077 % ||T1||/||T2|| : 1.9275 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 | 46 | | -0.685737 | | 1 2 | 3 1 | 48 | | -0.273615 | | 2 1 | 1 2 | 16 | | -0.463458 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.133355 | | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | 0.110151 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | 0.092984 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.205394 | | 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | 0.142507 | | 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | 0.100866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9333 Printed all single excitations greater than 0.177530 Printed all double excitations greater than 0.092104 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207593 5.648883 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207591 5.648829 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 -124.227892080541721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4542 % Double Excitation Contribution : 8.5458 % ||T1||/||T2|| : 3.2713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.202912 | | 2 1 | 1 3 | 31 | | 0.902347 | | 2 1 | 2 3 | 32 | | -0.208389 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.093293 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.084830 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.074734 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.067861 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.064550 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.065800 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.064550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.191263 Printed all double excitations greater than 0.058466 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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= 0.350264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1195958315 3.2543681212 2 0.3172616693 8.6331291794 3 0.3439400803 9.3590856700 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.315886911070152 @@ 2 2 -124.118221073244143 @@ 2 3 -124.091542662290593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0244 % Double Excitation Contribution (+/-): 0.1627 % / 0.8129 % ||T1||/||T2|| : 10.0749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.938055 | | 2 1 | 2 3 | 32 | | -0.306906 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.020662 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.020790 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.021543 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.022306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199022 Printed all double excitations greater than 0.019754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8437 % Double Excitation Contribution (+/-): 1.6709 % / 6.4853 % ||T1||/||T2|| : 3.3557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.886597 | | 2 1 | 2 2 | 17 | | -0.254601 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.076460 | | 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | 0.065385 | | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.080758 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.058022 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.090083 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.110442 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.080488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.191670 Printed all double excitations greater than 0.057118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7363 % Double Excitation Contribution (+/-): 0.9332 % / 4.3305 % ||T1||/||T2|| : 4.2424 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 | 46 | | 0.873747 | | 1 2 | 3 1 | 48 | | 0.364574 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.066269 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.052608 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.060218 | | 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | 0.069891 | | 1 1 2 1 | 15 11 1 3 | 60 65 | (-) 5052 | 0.056459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.194665 Printed all double excitations greater than 0.045886 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= 0.343940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119605 3.254606 2 0.317376 8.636251 3 0.343980 9.360168 Converged root to diff. -0.000040 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.091502904609612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0257 % Double Excitation Contribution (+/-): 0.1624 % / 0.8119 % ||T1||/||T2|| : 10.0814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.938057 | | 2 1 | 2 3 | 32 | | -0.306914 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.020662 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.020793 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.021499 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.022273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199023 Printed all double excitations greater than 0.019742 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8961 % Double Excitation Contribution (+/-): 1.6560 % / 6.4479 % ||T1||/||T2|| : 3.3675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.886672 | | 2 1 | 2 2 | 17 | | -0.254655 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.076319 | | 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | 0.065299 | | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.080632 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.057976 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.089404 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.109730 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.080046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.191725 Printed all double excitations greater than 0.056935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7551 % Double Excitation Contribution (+/-): 0.9283 % / 4.3166 % ||T1||/||T2|| : 4.2504 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 | 46 | | 0.873623 | | 1 2 | 3 1 | 48 | | 0.364423 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.066115 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.052424 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.060046 | | 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | 0.069777 | | 1 1 2 1 | 15 11 1 3 | 60 65 | (-) 5052 | 0.056384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.194684 Printed all double excitations greater than 0.045804 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= 0.317376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119640 3.255578 2 0.317796 8.647661 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= 0.317796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119640 3.255582 2 0.317797 8.647693 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 -124.117685849197272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0316 % Double Excitation Contribution (+/-): 0.1610 % / 0.8074 % ||T1||/||T2|| : 10.1123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.938043 | | 2 1 | 2 3 | 32 | | -0.307024 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.020647 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.020788 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.021319 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.022098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199029 Printed all double excitations greater than 0.019682 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1175 % Double Excitation Contribution (+/-): 1.5875 % / 6.2950 % ||T1||/||T2|| : 3.4185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.887141 | | 2 1 | 2 2 | 17 | | -0.254793 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.075934 | | 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | 0.065038 | | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.080769 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.058103 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.086239 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.106537 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.077446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.191956 Printed all double excitations greater than 0.056152 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119879 3.262077 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119879 3.262078 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 -124.315603560071295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0691 % Double Excitation Contribution (+/-): 0.1526 % / 0.7784 % ||T1||/||T2|| : 10.3159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.937963 | | 2 1 | 2 3 | 32 | | -0.307708 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.020563 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.020756 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.020239 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.020821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199067 Printed all double excitations greater than 0.019297 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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= 0.390303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2068663625 5.6291200702 2 0.3517284199 9.5710171705 3 0.3705730847 10.0838065845 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.228616380079046 @@ 3 2 -124.083754322719116 @@ 3 3 -124.064909657922968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1428 % Double Excitation Contribution : 8.8572 % ||T1||/||T2|| : 3.2078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.203654 | | 3 1 | 1 3 | 31 | | 0.900603 | | 3 1 | 2 3 | 32 | | -0.207680 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.095186 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.086205 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.070195 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.067113 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.064837 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.078755 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.064837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.190938 Printed all double excitations greater than 0.059522 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.2218 % Double Excitation Contribution : 21.7782 % ||T1||/||T2|| : 1.8952 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 | 52 | | -0.676837 | | 1 3 | 3 1 | 54 | | -0.270385 | | 3 1 | 1 2 | 16 | | -0.471660 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.135611 | | 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | 0.142159 | | 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | 0.100424 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.095668 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.212037 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | 0.110246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9320 Printed all single excitations greater than 0.176886 Printed all double excitations greater than 0.093334 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.6763 % Double Excitation Contribution : 23.3237 % ||T1||/||T2|| : 1.8131 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 | 52 | | -0.502131 | | 1 3 | 3 1 | 54 | | -0.210297 | | 3 1 | 1 2 | 16 | | 0.629971 | | 3 1 | 1 3 | 31 | | 0.208012 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.105603 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.161189 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.123241 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.159618 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.160980 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.112892 | | 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.111529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9303 Printed all single excitations greater than 0.175130 Printed all double excitations greater than 0.096589 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= 0.370573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206951 5.631421 2 0.351990 9.578129 3 0.370903 10.092779 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= 0.370903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206949 5.631382 2 0.351985 9.578009 3 0.370897 10.092632 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.064585339765358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1811 % Double Excitation Contribution : 8.8189 % ||T1||/||T2|| : 3.2155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.203567 | | 3 1 | 1 3 | 31 | | 0.900815 | | 3 1 | 2 3 | 32 | | -0.207770 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.094954 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.086034 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.069654 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.067207 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.064804 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.078268 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.064804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.190978 Printed all double excitations greater than 0.059393 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.5223 % Double Excitation Contribution : 21.4777 % ||T1||/||T2|| : 1.9121 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 | 52 | | -0.681482 | | 1 3 | 3 1 | 54 | | -0.272096 | | 3 1 | 1 2 | 16 | | -0.467445 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.134366 | | 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | 0.142337 | | 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | 0.100650 | | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | 0.093139 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.093306 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.208596 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | 0.110206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.177226 Printed all double excitations greater than 0.092688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.8464 % Double Excitation Contribution : 23.1536 % ||T1||/||T2|| : 1.8218 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 | 52 | | -0.498079 | | 1 3 | 3 1 | 54 | | -0.208595 | | 3 1 | 1 2 | 16 | | 0.634668 | | 3 1 | 1 3 | 31 | | 0.208911 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.105775 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.162301 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.124067 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.158061 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.160660 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.112068 | | 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.109468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9308 Printed all single excitations greater than 0.175324 Printed all double excitations greater than 0.096236 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= 0.351985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207029 5.633540 2 0.352225 9.584539 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= 0.352225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207028 5.633512 2 0.352222 9.584456 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.083260466203797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2163 % Double Excitation Contribution : 8.7837 % ||T1||/||T2|| : 3.2225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.203478 | | 3 1 | 1 3 | 31 | | 0.901015 | | 3 1 | 2 3 | 32 | | -0.207838 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.094746 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.085885 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.069165 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.067286 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.064772 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.077826 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.064772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.191014 Printed all double excitations greater than 0.059275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.7923 % Double Excitation Contribution : 21.2077 % ||T1||/||T2|| : 1.9275 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 | 52 | | -0.685737 | | 1 3 | 3 1 | 54 | | -0.273615 | | 3 1 | 1 2 | 16 | | -0.463458 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.133355 | | 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | 0.142507 | | 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | 0.100866 | | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | 0.092984 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.205394 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | 0.110151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9333 Printed all single excitations greater than 0.177530 Printed all double excitations greater than 0.092104 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207593 5.648883 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207591 5.648829 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 -124.227892080541721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4542 % Double Excitation Contribution : 8.5458 % ||T1||/||T2|| : 3.2713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.202912 | | 3 1 | 1 3 | 31 | | 0.902347 | | 3 1 | 2 3 | 32 | | -0.208389 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.093293 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.084830 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.065800 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.067861 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.064550 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.074734 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.064550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.191263 Printed all double excitations greater than 0.058466 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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= 0.350264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1195958315 3.2543681212 2 0.3172616693 8.6331291794 3 0.3439400803 9.3590856700 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.315886911070152 @@ 3 2 -124.118221073244158 @@ 3 3 -124.091542662290607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0244 % Double Excitation Contribution (+/-): 0.1627 % / 0.8129 % ||T1||/||T2|| : 10.0749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.938055 | | 3 1 | 2 3 | 32 | | -0.306906 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.021543 | | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.020662 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.020790 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.022306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199022 Printed all double excitations greater than 0.019754 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8437 % Double Excitation Contribution (+/-): 1.6709 % / 6.4853 % ||T1||/||T2|| : 3.3557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.886597 | | 3 1 | 2 2 | 17 | | -0.254601 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.076460 | | 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | 0.065385 | | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.080758 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.058022 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.110442 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.090083 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.080488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.191670 Printed all double excitations greater than 0.057118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7363 % Double Excitation Contribution (+/-): 0.9332 % / 4.3305 % ||T1||/||T2|| : 4.2424 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 | 52 | | 0.873747 | | 1 3 | 3 1 | 54 | | 0.364574 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | 0.069891 | | 3 1 1 1 | 9 20 2 3 | 24 74 | (-) 5718 | 0.056459 | | 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.060218 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.066269 | | 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.052608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.194665 Printed all double excitations greater than 0.045886 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= 0.343940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119605 3.254606 2 0.317376 8.636251 3 0.343980 9.360168 Converged root to diff. -0.000040 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.091502904609627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0257 % Double Excitation Contribution (+/-): 0.1624 % / 0.8119 % ||T1||/||T2|| : 10.0814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.938057 | | 3 1 | 2 3 | 32 | | -0.306914 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.021499 | | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.020662 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.020793 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.022273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199023 Printed all double excitations greater than 0.019742 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8961 % Double Excitation Contribution (+/-): 1.6560 % / 6.4479 % ||T1||/||T2|| : 3.3675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.886672 | | 3 1 | 2 2 | 17 | | -0.254655 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.076319 | | 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | 0.065299 | | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.080632 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.057976 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.109730 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.089404 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.080046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.191725 Printed all double excitations greater than 0.056935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7551 % Double Excitation Contribution (+/-): 0.9283 % / 4.3166 % ||T1||/||T2|| : 4.2504 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 | 52 | | 0.873623 | | 1 3 | 3 1 | 54 | | 0.364423 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | 0.069777 | | 3 1 1 1 | 9 20 2 3 | 24 74 | (-) 5718 | 0.056384 | | 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.060046 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.066115 | | 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.052424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.194684 Printed all double excitations greater than 0.045804 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= 0.317376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119640 3.255578 2 0.317796 8.647661 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= 0.317796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119640 3.255582 2 0.317797 8.647693 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 -124.117685849197272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0316 % Double Excitation Contribution (+/-): 0.1610 % / 0.8074 % ||T1||/||T2|| : 10.1123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.938043 | | 3 1 | 2 3 | 32 | | -0.307024 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.021319 | | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.020647 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.020788 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.022098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199029 Printed all double excitations greater than 0.019682 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1175 % Double Excitation Contribution (+/-): 1.5875 % / 6.2950 % ||T1||/||T2|| : 3.4185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.887141 | | 3 1 | 2 2 | 17 | | -0.254793 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.075934 | | 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | 0.065038 | | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.080769 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.058103 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.106537 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.086239 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.077446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.191956 Printed all double excitations greater than 0.056152 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119879 3.262077 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119879 3.262078 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 -124.315603560071295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0691 % Double Excitation Contribution (+/-): 0.1526 % / 0.7784 % ||T1||/||T2|| : 10.3159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.937963 | | 3 1 | 2 3 | 32 | | -0.307708 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.020239 | | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.020563 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.020756 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.020821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199067 Printed all double excitations greater than 0.019297 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 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= 0.416801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2503045326 6.8111328059 2 0.2533583480 6.8942313508 3 0.3704156184 10.0795217085 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.185178209988635 @@ 4 2 -124.182124394560688 @@ 4 3 -124.065067124225592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6591 % Double Excitation Contribution : 18.3409 % ||T1||/||T2|| : 2.1100 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 | 34 | | 0.618792 | | 3 2 | 1 1 | 19 | | 0.618792 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.122170 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.117324 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.122170 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.117324 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.109259 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.109259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9204 Printed all single excitations greater than 0.180731 Printed all double excitations greater than 0.085653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9672 % Double Excitation Contribution : 17.0328 % ||T1||/||T2|| : 2.2070 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 | 34 | | 0.623911 | | 3 2 | 1 1 | 19 | | -0.623911 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.116561 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.116561 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.116561 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.116561 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.110305 | | 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | -0.085926 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.110305 | | 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | 0.085926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9338 Printed all single excitations greater than 0.182173 Printed all double excitations greater than 0.082542 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8302 % Double Excitation Contribution : 94.1698 % ||T1||/||T2|| : 0.2488 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 | 34 | | 0.069113 | | 3 2 | 1 1 | 19 | | 0.069113 | | 4 1 | 1 3 | 13 | | -0.213020 | | 4 1 | 3 3 | 15 | | -0.048582 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.883749 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.250027 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.250027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.048292 Printed all double excitations greater than 0.194082 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= 0.370416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251136 6.833747 2 0.254134 6.915329 3 0.371671 10.113669 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= 0.371671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251112 6.833096 2 0.254110 6.914693 3 0.371637 10.112766 Converged root to diff. 0.000033 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.063845411716187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0583 % Double Excitation Contribution : 17.9417 % ||T1||/||T2|| : 2.1386 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 | 34 | | 0.620410 | | 3 2 | 1 1 | 19 | | 0.620410 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.119956 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.114997 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.119956 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.114997 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.107892 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.107892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9210 Printed all single excitations greater than 0.181172 Printed all double excitations greater than 0.084715 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3686 % Double Excitation Contribution : 16.6314 % ||T1||/||T2|| : 2.2389 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 | 34 | | 0.625533 | | 3 2 | 1 1 | 19 | | -0.625533 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.114104 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.114104 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.114104 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.114104 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.108986 | | 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | -0.085202 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.108986 | | 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | 0.085202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.182613 Printed all double excitations greater than 0.081563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8981 % Double Excitation Contribution : 94.1019 % ||T1||/||T2|| : 0.2504 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 | 34 | | 0.069544 | | 3 2 | 1 1 | 19 | | 0.069544 | | 4 1 | 1 3 | 13 | | -0.214337 | | 4 1 | 3 3 | 15 | | -0.048759 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.883412 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.250300 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.250300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.048572 Printed all double excitations greater than 0.194012 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= 0.254110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252978 6.883892 2 0.255863 6.962383 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= 0.255863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252949 6.883103 2 0.255835 6.961636 Converged root to diff. 0.000027 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.179647317140009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9445 % Double Excitation Contribution : 17.0555 % ||T1||/||T2|| : 2.2053 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 | 34 | | 0.623993 | | 3 2 | 1 1 | 19 | | 0.623993 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.082954 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.114974 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.109781 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.114974 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.109781 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.104756 | | 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | -0.082821 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.104756 | | 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | -0.082821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9337 Printed all single excitations greater than 0.182148 Printed all double excitations greater than 0.082597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2588 % Double Excitation Contribution : 15.7412 % ||T1||/||T2|| : 2.3136 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 | 34 | | 0.629098 | | 3 2 | 1 1 | 19 | | -0.629098 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.108612 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.108612 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.108612 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.108612 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.105933 | | 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | -0.083470 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.105933 | | 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | 0.083470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.183585 Printed all double excitations greater than 0.079350 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.252949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252992 6.884256 Converged root to diff. -0.000042 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.182490983651050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9643 % Double Excitation Contribution : 17.0357 % ||T1||/||T2|| : 2.2068 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 | 34 | | 0.624068 | | 3 2 | 1 1 | 19 | | 0.624068 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.082888 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.114858 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.109664 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.114858 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.109664 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.104714 | | 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | -0.082786 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.104714 | | 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | -0.082786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9337 Printed all single excitations greater than 0.182169 Printed all double excitations greater than 0.082549 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 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= 0.393443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2495844857 6.7915393323 2 0.2515433543 6.8448428600 3 0.3306291733 8.9968774661 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.185898256914868 @@ 4 2 -124.183939388257329 @@ 4 3 -124.104853569265856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6813 % Double Excitation Contribution (+/-): 1.7641 % / 4.5546 % ||T1||/||T2|| : 3.8505 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 | 34 | | 0.662454 | | 3 2 | 1 1 | 19 | | 0.662454 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.059773 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.055064 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.059773 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.055064 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.057480 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.058711 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.057480 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.058711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.193578 Printed all double excitations greater than 0.050274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9159 % Double Excitation Contribution (+/-): 1.8344 % / 5.2496 % ||T1||/||T2|| : 3.6216 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 | 34 | | 0.660317 | | 3 2 | 1 1 | 19 | | -0.660317 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.059718 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.063638 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.056284 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.063638 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.056284 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.058317 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.059128 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.058317 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.059128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.192786 Printed all double excitations greater than 0.053232 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.9278 % Double Excitation Contribution (+/-): 8.5111 % / 84.5611 % ||T1||/||T2|| : 0.2728 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 | 34 | | 0.180525 | | 3 2 | 1 1 | 19 | | -0.180525 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | -0.258066 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.816233 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.253306 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.253306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.052641 Printed all double excitations greater than 0.192948 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= 0.330629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250446 6.814990 2 0.252529 6.871669 3 0.332856 9.057470 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= 0.332856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250403 6.813823 2 0.252491 6.870629 3 0.332780 9.055402 Converged root to diff. 0.000076 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.102702839377770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8898 % Double Excitation Contribution (+/-): 1.7131 % / 4.3971 % ||T1||/||T2|| : 3.9200 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 | 34 | | 0.663323 | | 3 2 | 1 1 | 19 | | 0.663323 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.057955 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.053123 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.057955 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.053123 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.056478 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.057760 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.056478 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.057760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.193793 Printed all double excitations greater than 0.049438 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1457 % Double Excitation Contribution (+/-): 1.7785 % / 5.0759 % ||T1||/||T2|| : 3.6864 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 | 34 | | 0.661281 | | 3 2 | 1 1 | 19 | | -0.661281 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.058479 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.061955 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.054408 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.061955 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.054408 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.057253 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.058138 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.057253 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.058138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.193024 Printed all double excitations greater than 0.052362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.9485 % Double Excitation Contribution (+/-): 8.3406 % / 84.7109 % ||T1||/||T2|| : 0.2733 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 | 34 | | 0.180858 | | 3 2 | 1 1 | 19 | | -0.180858 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | -0.255312 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.817766 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.254008 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.254008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.052720 Printed all double excitations greater than 0.192926 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= 0.252491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251412 6.841273 2 0.253640 6.901899 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= 0.253640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251424 6.841591 2 0.253652 6.902213 Converged root to diff. -0.000012 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.181831063558562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1319 % Double Excitation Contribution (+/-): 1.6535 % / 4.2146 % ||T1||/||T2|| : 4.0051 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 | 34 | | 0.664332 | | 3 2 | 1 1 | 19 | | 0.664332 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.055853 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.050895 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.055853 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.050895 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.055307 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.056576 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.055307 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.056576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.194043 Printed all double excitations greater than 0.048448 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4110 % Double Excitation Contribution (+/-): 1.7147 % / 4.8743 % ||T1||/||T2|| : 3.7652 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 | 34 | | 0.662383 | | 3 2 | 1 1 | 19 | | -0.662383 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.057083 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.059976 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.052246 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.059976 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.052246 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.056055 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.056903 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.056055 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.056903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.193299 Printed all double excitations greater than 0.051338 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.251424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251401 6.840978 Converged root to diff. 0.000023 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.184081421451566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1319 % Double Excitation Contribution (+/-): 1.6535 % / 4.2146 % ||T1||/||T2|| : 4.0051 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 | 34 | | 0.664332 | | 3 2 | 1 1 | 19 | | 0.664332 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.055853 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.050895 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.055853 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.050895 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.055307 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.056576 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.055307 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.056576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.194043 Printed all double excitations greater than 0.048448 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0700958310 Total MP2 energy: -124.4068558855 Total CC2 energy: -124.4180641228 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2403862 | 6.54124 | 52758.677 | 90.97 | | ^1A1 | 2 | 0.2439392 | 6.63792 | 53538.475 | 88.60 | | ^1A1 | 3 | 0.3518748 | 9.57500 | 77227.585 | 95.08 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2322701 | 6.32039 | 50977.396 | 96.59 | | ^3A1 | 2 | 0.2381869 | 6.48140 | 52275.991 | 96.35 | | ^3A1 | 3 | 0.2566932 | 6.98498 | 56337.645 | 99.21 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2051976 | 5.58371 | 45035.671 | 94.87 | | ^1B1 | 2 | 0.3597675 | 9.78977 | 78959.850 | 91.82 | | ^1B1 | 3 | 0.3845135 | 10.46314 | 84390.947 | 92.27 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1094634 | 2.97865 | 24024.441 | 99.48 | | ^3B1 | 2 | 0.3239045 | 8.81389 | 71088.815 | 97.19 | | ^3B1 | 3 | 0.3462309 | 9.42142 | 75988.903 | 97.36 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2051976 | 5.58371 | 45035.671 | 94.87 | | ^1B2 | 2 | 0.3597675 | 9.78977 | 78959.850 | 91.82 | | ^1B2 | 3 | 0.3845135 | 10.46314 | 84390.947 | 92.27 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1094634 | 2.97865 | 24024.441 | 99.48 | | ^3B2 | 2 | 0.3239045 | 8.81389 | 71088.815 | 97.19 | | ^3B2 | 3 | 0.3462309 | 9.42142 | 75988.903 | 97.36 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2403860 | 6.54124 | 52758.637 | 88.96 | | ^1A2 | 2 | 0.2420916 | 6.58765 | 53132.960 | 89.65 | | ^1A2 | 3 | 0.5295107 | 14.40872 | 116214.168 | 89.23 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2381869 | 6.48140 | 52275.983 | 96.34 | | ^3A2 | 2 | 0.2416734 | 6.57627 | 53041.187 | 96.09 | | ^3A2 | 3 | 0.5304125 | 14.43326 | 116412.097 | 95.81 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1776779023 2 ^1A1 -124.1741248784 3 ^1A1 -124.0661893513 1 ^3A1 -124.1857940138 2 ^3A1 -124.1798771778 3 ^3A1 -124.1613709244 1 ^1B1 -124.2128665063 2 ^1B1 -124.0582965734 3 ^1B1 -124.0335506715 1 ^3B1 -124.3086007147 2 ^3B1 -124.0941596471 3 ^3B1 -124.0718332030 1 ^1B2 -124.2128665063 2 ^1B2 -124.0582965734 3 ^1B2 -124.0335506715 1 ^3B2 -124.3086007147 2 ^3B2 -124.0941596471 3 ^3B2 -124.0718332030 1 ^1A2 -124.1776780850 2 ^1A2 -124.1759725418 3 ^1A2 -123.8885534065 1 ^3A2 -124.1798772144 2 ^3A2 -124.1763906915 3 ^3A2 -123.8876515768 Total SCF energy: -124.0700958310 Total RSTAR energy: -124.4180641228 Total CCSD energy: -124.4186227837 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2722175 | 7.40742 | 59744.846 | 92.02 | | ^1A1 | 2 | 0.2928041 | 7.96761 | 64263.074 | 92.59 | | ^1A1 | 3 | 0.3650861 | 9.93450 | 80127.140 | 91.26 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2583872 | 7.03107 | 56709.435 | 97.88 | | ^3A1 | 2 | 0.2614166 | 7.11351 | 57374.308 | 98.86 | | ^3A1 | 3 | 0.2677455 | 7.28573 | 58763.352 | 97.29 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2101315 | 5.71797 | 46118.533 | 93.48 | | ^1B1 | 2 | 0.3643630 | 9.91482 | 79968.435 | 90.97 | | ^1B1 | 3 | 0.3903030 | 10.62069 | 85661.617 | 88.14 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1180593 | 3.21256 | 25911.013 | 99.34 | | ^3B1 | 2 | 0.3322110 | 9.03992 | 72911.877 | 97.11 | | ^3B1 | 3 | 0.3502644 | 9.53118 | 76874.155 | 97.57 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2101315 | 5.71797 | 46118.533 | 93.48 | | ^1B2 | 2 | 0.3643630 | 9.91482 | 79968.435 | 90.97 | | ^1B2 | 3 | 0.3903030 | 10.62069 | 85661.617 | 88.14 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1180593 | 3.21256 | 25911.013 | 99.34 | | ^3B2 | 2 | 0.3322110 | 9.03992 | 72911.877 | 97.11 | | ^3B2 | 3 | 0.3502644 | 9.53118 | 76874.155 | 97.57 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2722160 | 7.40737 | 59744.497 | 91.04 | | ^1A2 | 2 | 0.2746019 | 7.47230 | 60268.142 | 92.39 | | ^1A2 | 3 | 0.4168010 | 11.34173 | 91477.248 | 8.71 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2677457 | 7.28573 | 58763.380 | 97.29 | | ^3A2 | 2 | 0.2717366 | 7.39433 | 59639.300 | 96.81 | | ^3A2 | 3 | 0.3934425 | 10.70612 | 86350.653 | 6.57 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1464052342 2 ^1A1 -124.1258186715 3 ^1A1 -124.0535366656 1 ^3A1 -124.1602355829 2 ^3A1 -124.1572062007 3 ^3A1 -124.1508772479 1 ^1B1 -124.2084912860 2 ^1B1 -124.0542597802 3 ^1B1 -124.0283197345 1 ^3B1 -124.3005635189 2 ^3B1 -124.0864118248 3 ^3B1 -124.0683583581 1 ^1B2 -124.2084912860 2 ^1B2 -124.0542597802 3 ^1B2 -124.0283197345 1 ^3B2 -124.3005635189 2 ^3B2 -124.0864118248 3 ^3B2 -124.0683583581 1 ^1A2 -124.1464068252 2 ^1A2 -124.1440209203 3 ^1A2 -124.0018217697 1 ^3A2 -124.1508771203 2 ^3A2 -124.1468861360 3 ^3A2 -124.0251802560 Total SCF energy: -124.0700958310 Total RSTAR energy: -124.4186227837 Total CC3 energy: -124.4354827426 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2529902 | 6.88421 | 55524.930 | 85.44 | | ^1A1 | 2 | 0.2640161 | 7.18424 | 57944.825 | 82.80 | | ^1A1 | 3 | 0.3554322 | 9.67180 | 78008.346 | 87.65 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2451458 | 6.67076 | 53803.278 | 94.45 | | ^3A1 | 2 | 0.2514203 | 6.84149 | 55180.375 | 94.13 | | ^3A1 | 3 | 0.2576522 | 7.01107 | 56548.125 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2075907 | 5.64883 | 45560.884 | 91.45 | | ^1B1 | 2 | 0.3522223 | 9.58446 | 77303.854 | 78.79 | | ^1B1 | 3 | 0.3708974 | 10.09263 | 81402.570 | 76.85 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1198792 | 3.26208 | 26310.439 | 99.07 | | ^3B1 | 2 | 0.3177969 | 8.64769 | 69748.355 | 92.12 | | ^3B1 | 3 | 0.3439798 | 9.36017 | 75494.847 | 94.76 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2075907 | 5.64883 | 45560.884 | 91.45 | | ^1B2 | 2 | 0.3522223 | 9.58446 | 77303.854 | 78.79 | | ^1B2 | 3 | 0.3708974 | 10.09263 | 81402.570 | 76.85 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1198792 | 3.26208 | 26310.439 | 99.07 | | ^3B2 | 2 | 0.3177969 | 8.64769 | 69748.355 | 92.12 | | ^3B2 | 3 | 0.3439798 | 9.36017 | 75494.847 | 94.76 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2529918 | 6.88426 | 55525.273 | 82.96 | | ^1A2 | 2 | 0.2558354 | 6.96164 | 56149.385 | 84.26 | | ^1A2 | 3 | 0.3716373 | 10.11277 | 81564.965 | 5.90 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2514013 | 6.84098 | 55176.212 | 94.13 | | ^3A2 | 2 | 0.2536517 | 6.90221 | 55670.108 | 93.41 | | ^3A2 | 3 | 0.3327799 | 9.05540 | 73036.746 | 6.95 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1824925460 2 ^1A1 -124.1714666922 3 ^1A1 -124.0800505613 1 ^3A1 -124.1903369692 2 ^3A1 -124.1840624536 3 ^3A1 -124.1778305241 1 ^1B1 -124.2278920805 2 ^1B1 -124.0832604662 3 ^1B1 -124.0645853398 1 ^3B1 -124.3156035601 2 ^3B1 -124.1176858492 3 ^3B1 -124.0915029046 1 ^1B2 -124.2278920805 2 ^1B2 -124.0832604662 3 ^1B2 -124.0645853398 1 ^3B2 -124.3156035601 2 ^3B2 -124.1176858492 3 ^3B2 -124.0915029046 1 ^1A2 -124.1824909837 2 ^1A2 -124.1796473171 3 ^1A2 -124.0638454117 1 ^3A2 -124.1840814215 2 ^3A2 -124.1818310636 3 ^3A2 -124.1027028394 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 16151.522 1670.860 Date and time (Linux) : Wed Oct 9 16:56:59 2019 Host name : nazare087.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 hours 29 minutes 13 seconds Total wall time used in DALTON: 27 minutes 51 seconds Date and time (Linux) : Wed Oct 9 16:56:59 2019 Host name : nazare087.cluster