************************************************************************ *************** 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 16:27:37 2019 Host name : nazare078.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 3.100 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 1.13733596 Isotope 1 5 : 0.00000000 0.00000000 -1.96266404 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f] F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.9626640362 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1373359638 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 1.640449 0.000000 Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.640449 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 18.757279 0.000000 1.000000 0.000000 IC 18.757279 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 26943.09 MHz ( 0.898725 cm-1) @ Nuclear repulsion energy : 14.516129032258 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B s 4 5 B pz 7 6 B pz 10 7 B pz 13 8 B dxx 14 9 B dyy 17 10 B dzz 19 11 B dxx 20 12 B dyy 23 13 B dzz 25 14 B fxxz 28 15 B fyyz 33 16 B fzzz 35 17 F s 36 18 F s 37 19 F s 38 20 F s 39 21 F pz 42 22 F pz 45 23 F pz 48 24 F dxx 49 25 F dyy 52 26 F dzz 54 27 F dxx 55 28 F dyy 58 29 F dzz 60 30 F fxxz 63 31 F fyyz 68 32 F fzzz 70 Symmetry B1 ( 2) 33 B px 5 34 B px 8 35 B px 11 36 B dxz 16 37 B dxz 22 38 B fxxx 26 39 B fxyy 29 40 B fxzz 31 41 F px 40 42 F px 43 43 F px 46 44 F dxz 51 45 F dxz 57 46 F fxxx 61 47 F fxyy 64 48 F fxzz 66 Symmetry B2 ( 3) 49 B py 6 50 B py 9 51 B py 12 52 B dyz 18 53 B dyz 24 54 B fxxy 27 55 B fyyy 32 56 B fyzz 34 57 F py 41 58 F py 44 59 F py 47 60 F dyz 53 61 F dyz 59 62 F fxxy 62 63 F fyyy 67 64 F fyzz 69 Symmetry A2 ( 4) 65 B dxy 15 66 B dxy 21 67 B fxyz 30 68 F dxy 50 69 F dxy 56 70 F fxyz 65 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.42270349 1.07440504 3.58382946 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 0.63 seconds Total CPU time used in HERMIT: 0.67 seconds Total wall time used in HERMIT: 0.18 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 -26.383408 -7.696827 -1.653813 -0.794890 -0.428162 -0.228001 Huckel EWMO eigenvalues for symmetry : 2 -0.746872 -0.293028 Huckel EWMO eigenvalues for symmetry : 3 -0.746872 -0.293028 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:27:37 2019 Host name : nazare078.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 0.22 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -123.972873080 1.51D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.989672 @ MULPOP B 0.65; F -0.65; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.061996126 6.93D-01 -8.91D-02 5 1 1 0 Virial theorem: -V/T = 2.012538 @ MULPOP B 0.37; F -0.37; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -124.080105436 1.55D-01 -1.81D-02 5 1 1 0 Virial theorem: -V/T = 2.001958 @ MULPOP B 0.43; F -0.43; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -124.082378061 4.89D-02 -2.27D-03 5 1 1 0 Virial theorem: -V/T = 2.003537 @ MULPOP B 0.42; F -0.42; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -124.082866463 2.02D-02 -4.88D-04 5 1 1 0 Virial theorem: -V/T = 2.003478 @ MULPOP B 0.42; F -0.42; ----------------------------------------------------------------------------- @ 6 -124.082971657 3.48D-03 -1.05D-04 5 1 1 0 Virial theorem: -V/T = 2.003470 @ MULPOP B 0.42; F -0.42; ----------------------------------------------------------------------------- @ 7 -124.082973984 4.90D-04 -2.33D-06 5 1 1 0 Virial theorem: -V/T = 2.003483 @ MULPOP B 0.41; F -0.41; ----------------------------------------------------------------------------- @ 8 -124.082974022 5.42D-05 -3.86D-08 5 1 1 0 Virial theorem: -V/T = 2.003481 @ MULPOP B 0.41; F -0.41; ----------------------------------------------------------------------------- @ 9 -124.082974023 6.95D-06 -3.97D-10 5 1 1 0 Virial theorem: -V/T = 2.003480 @ MULPOP B 0.41; F -0.41; ----------------------------------------------------------------------------- @ 10 -124.082974023 1.24D-06 -4.89D-12 5 1 1 0 Virial theorem: -V/T = 2.003480 @ MULPOP B 0.41; F -0.41; ----------------------------------------------------------------------------- @ 11 -124.082974023 3.90D-07 -1.71D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -124.082974022564 3.90D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.27984517 -7.79112615 -1.53447417 -0.70268826 -0.45205039 0.15418163 0.18917121 0.37001757 0.52638902 0.63941931 0.78416626 1.00257221 1.15412069 1.58047782 1.82647572 1.92748769 1.98841702 2.40410951 2.42321527 2.68646986 3.12147611 3.65810513 4.01966588 4.95491138 5.58012063 2 B1 -0.61966067 0.04129143 0.28647456 0.60319589 1.02587220 1.14258250 1.80022469 1.87717263 2.08024493 2.40936960 2.92649748 4.08017983 7.42037710 7.51332222 9.09091210 9.15997828 3 B2 -0.61966067 0.04129143 0.28647456 0.60319589 1.02587220 1.14258250 1.80022469 1.87717263 2.08024493 2.40936960 2.92649748 4.08017983 7.42037710 7.51332222 9.09091210 9.15997828 4 A2 0.52638902 1.82647572 1.98841702 2.40410951 7.42977582 8.90953556 E(LUMO) : 0.04129143 au (symmetry 2) - E(HOMO) : -0.45205039 au (symmetry 1) ------------------------------------------ gap : 0.49334182 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.404 0.081 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.082974022564 @ Nuclear repulsion: 14.516129032258 @ Electronic energy: -138.599103054822 @ Final gradient norm: 0.000000389644 Date and time (Linux) : Wed Oct 9 16:27:37 2019 Host name : nazare078.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s 0.0001 0.9982 -0.0073 0.0100 -0.0059 -0.0032 -0.0000 2 B :s 0.0005 -0.0083 0.0855 -0.5191 -0.8375 -0.2364 0.3924 3 B :s -0.0000 0.0025 -0.0042 -0.0161 -0.0110 0.0954 1.0971 4 B :s 0.0001 -0.0015 -0.0139 0.1587 -0.0489 -0.6330 -4.7405 5 B :pz -0.0004 0.0100 0.0936 -0.2322 0.4562 -0.6579 -0.0877 6 B :pz 0.0014 -0.0085 -0.0284 0.0537 -0.0248 0.6010 -0.2046 7 B :pz 0.0004 -0.0032 -0.0249 0.0966 -0.0827 -0.9507 0.2684 8 B :dxx 0.0000 0.0005 -0.0033 0.0034 -0.0063 0.0080 0.1528 9 B :dyy 0.0000 0.0005 -0.0033 0.0034 -0.0063 0.0080 0.1528 10 B :dzz -0.0000 0.0007 0.0087 -0.0207 0.0131 0.0205 0.1413 11 B :dxx -0.0000 0.0015 -0.0054 -0.0053 -0.0042 0.0572 0.8182 12 B :dyy -0.0000 0.0015 -0.0054 -0.0053 -0.0042 0.0572 0.8182 13 B :dzz 0.0004 0.0007 0.0040 -0.0151 0.0138 0.0820 0.8586 14 B :fxxz -0.0001 0.0001 -0.0004 0.0007 -0.0014 -0.0456 0.0135 15 B :fyyz -0.0001 0.0001 -0.0004 0.0007 -0.0014 -0.0456 0.0135 16 B :fzzz -0.0001 -0.0000 0.0041 -0.0068 0.0014 -0.0435 0.0122 17 F :s 0.9949 0.0001 -0.0069 0.0028 0.0002 0.0058 0.0021 18 F :s -0.0179 0.0008 0.9418 0.1759 0.0488 0.2467 0.0463 19 F :s 0.0063 -0.0004 0.0025 -0.0028 -0.0010 -0.0863 -0.0197 20 F :s -0.0005 0.0027 -0.0004 0.0755 0.0225 0.7814 0.0995 21 F :pz -0.0015 -0.0005 -0.0337 0.7605 -0.3930 -0.2370 0.1010 22 F :pz 0.0003 -0.0005 -0.0158 0.0017 0.0039 -0.0030 -0.0579 23 F :pz 0.0012 -0.0011 0.0051 0.0011 -0.0344 -0.0933 0.0928 27 F :dxx 0.0027 -0.0002 0.0015 -0.0003 -0.0020 -0.0692 -0.0204 28 F :dyy 0.0027 -0.0002 0.0015 -0.0003 -0.0020 -0.0692 -0.0204 29 F :dzz 0.0026 -0.0002 0.0057 -0.0142 0.0033 -0.0627 -0.0015 Orbital 8 9 10 11 12 13 14 1 B :s -0.0211 0.0000 -0.2198 0.4392 0.1541 0.0698 0.0833 2 B :s -0.3576 -0.0000 -1.1864 2.6010 0.5313 0.2977 0.3303 3 B :s -0.2191 0.0000 0.1335 -1.4723 0.1605 0.0173 0.6484 4 B :s 1.0796 -0.0000 -0.0843 3.2640 -1.2222 0.3519 -0.9552 5 B :pz -0.6027 0.0000 -0.4040 -0.2266 -0.2880 3.1837 -3.9391 6 B :pz -1.2575 -0.0000 -0.7156 -0.5221 0.4062 -4.3541 7.8287 7 B :pz 1.4290 -0.0000 -0.0494 -0.0221 -0.4536 -0.0293 1.2399 8 B :dxx -0.0300 0.0234 0.0099 -0.2026 -0.0027 -0.0254 0.0750 9 B :dyy -0.0300 -0.0234 0.0099 -0.2026 -0.0027 -0.0254 0.0750 10 B :dzz -0.0250 0.0000 0.0394 -0.1940 0.0823 0.0923 0.1161 11 B :dxx -0.2350 -0.5117 0.4583 -1.2477 0.3239 -0.0177 0.2491 12 B :dyy -0.2350 0.5117 0.4583 -1.2477 0.3239 -0.0177 0.2491 13 B :dzz 0.0792 0.0000 -0.7992 -1.7562 -0.2325 0.1447 1.5384 14 B :fxxz 0.0673 -0.0048 0.0289 0.0185 -0.0204 0.2911 -0.3131 15 B :fyyz 0.0673 0.0048 0.0289 0.0185 -0.0204 0.2911 -0.3131 16 B :fzzz 0.1019 0.0000 -0.0293 -0.0169 0.0373 0.3835 -0.4068 17 F :s 0.0121 -0.0000 -0.0604 -0.0363 0.0270 0.0600 0.1661 18 F :s 0.1179 -0.0000 0.0672 -0.0127 -0.0413 0.4868 0.7967 19 F :s 0.1056 -0.0000 0.0487 -0.0046 -0.3158 0.6522 0.8546 20 F :s -0.8360 0.0000 1.2969 1.0681 1.6971 -3.6632 -7.1592 21 F :pz -0.4388 0.0000 -0.0914 -0.0071 -0.2836 0.0311 0.0736 22 F :pz 0.0480 -0.0000 0.2287 0.1251 -1.1156 -0.3295 -0.7153 23 F :pz -0.0241 -0.0000 -1.1332 -0.7839 1.3504 0.7329 2.5350 24 F :dxx 0.0092 -0.0011 0.0152 0.0048 -0.0343 0.0502 0.0566 25 F :dyy 0.0092 0.0011 0.0152 0.0048 -0.0343 0.0502 0.0566 26 F :dzz 0.0085 0.0000 0.0024 0.0007 -0.0272 0.0625 0.0639 27 F :dxx 0.0933 -0.0073 0.0043 -0.0281 -0.2261 0.4842 0.6482 28 F :dyy 0.0933 0.0073 0.0043 -0.0281 -0.2261 0.4842 0.6482 29 F :dzz 0.0495 -0.0000 0.0469 0.0124 -0.2248 0.5108 0.7418 30 F :fxxz -0.0056 0.0003 -0.0149 -0.0062 0.0740 0.0175 0.0429 31 F :fyyz -0.0056 -0.0003 -0.0149 -0.0062 0.0740 0.0175 0.0429 32 F :fzzz -0.0026 -0.0000 -0.0161 -0.0078 0.0755 0.0216 0.0415 Orbital 15 8 B :dxx -0.0356 9 B :dyy 0.0356 11 B :dxx 0.0409 12 B :dyy -0.0409 14 B :fxxz -0.4546 15 B :fyyz 0.4546 27 F :dxx -0.1599 28 F :dyy 0.1599 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.1248 -0.8024 0.2414 -0.1246 0.1789 -4.6260 0.0123 2 B :px 0.0188 0.2386 1.7844 0.1740 -0.3987 6.9655 -0.2747 3 B :px 0.0044 -0.4194 -1.4306 -0.1002 -0.3682 0.6074 0.0509 4 B :dxz -0.0135 -0.0021 0.0106 0.0457 -0.0252 -0.0117 0.5729 5 B :dxz -0.0294 0.0164 -0.0059 -1.1203 -0.5455 0.0636 -0.3701 6 B :fxxx 0.0000 -0.0183 -0.1150 -0.0143 0.0313 -0.4785 -0.0745 7 B :fxyy 0.0000 -0.0183 -0.1150 -0.0143 0.0313 -0.4785 -0.0745 8 B :fxzz -0.0094 -0.0151 -0.1188 -0.0154 -0.0225 -0.4959 0.4518 9 F :px -0.9334 0.2428 -0.0081 0.2547 -0.2388 -0.0526 -0.2661 10 F :px 0.0039 -0.0521 -0.0443 0.1225 -1.3848 -0.0351 0.1458 11 F :px -0.0385 0.0951 0.0516 0.1371 1.7943 -0.0425 0.1251 13 F :dxz 0.0142 0.0066 -0.0108 -0.0066 0.0397 -0.0149 -0.3734 14 F :fxxx -0.0003 0.0040 0.0028 -0.0095 0.0955 0.0017 -0.0131 15 F :fxyy -0.0003 0.0040 0.0028 -0.0095 0.0955 0.0017 -0.0131 16 F :fxzz -0.0020 0.0037 0.0045 -0.0084 0.0951 0.0022 -0.0069 Orbital 8 9 10 11 1 B :px 0.0000 -0.0853 0.3402 -0.4345 2 B :px 0.0000 -0.0888 -5.5178 0.3748 3 B :px 0.0000 0.1412 0.6222 0.2204 4 B :dxz -0.0000 -1.0537 0.0274 0.1617 5 B :dxz 0.0000 0.7222 -0.0984 0.4016 6 B :fxxx -0.2041 -0.0535 0.8680 -0.0800 7 B :fxyy 0.6124 -0.0535 0.8680 -0.0800 8 B :fxzz -0.0000 0.3738 0.7594 0.5113 9 F :px -0.0000 0.0314 -0.0254 -0.1240 10 F :px 0.0000 -0.0770 0.0253 0.3090 11 F :px -0.0000 -0.3564 0.1383 -0.5763 12 F :dxz -0.0000 -0.0119 -0.0017 0.0023 13 F :dxz 0.0000 -0.0712 -0.0614 1.0702 14 F :fxxx -0.0006 0.0108 -0.0019 -0.0226 15 F :fxyy 0.0019 0.0108 -0.0019 -0.0226 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.1248 -0.8024 0.2414 -0.1246 0.1789 -4.6260 0.0123 2 B :py 0.0188 0.2386 1.7844 0.1740 -0.3987 6.9655 -0.2747 3 B :py 0.0044 -0.4194 -1.4306 -0.1002 -0.3682 0.6074 0.0509 4 B :dyz -0.0135 -0.0021 0.0106 0.0457 -0.0252 -0.0117 0.5729 5 B :dyz -0.0294 0.0164 -0.0059 -1.1203 -0.5455 0.0636 -0.3701 6 B :fxxy 0.0000 -0.0183 -0.1150 -0.0143 0.0313 -0.4785 -0.0745 7 B :fyyy 0.0000 -0.0183 -0.1150 -0.0143 0.0313 -0.4785 -0.0745 8 B :fyzz -0.0094 -0.0151 -0.1188 -0.0154 -0.0225 -0.4959 0.4518 9 F :py -0.9334 0.2428 -0.0081 0.2547 -0.2388 -0.0526 -0.2661 10 F :py 0.0039 -0.0521 -0.0443 0.1225 -1.3848 -0.0351 0.1458 11 F :py -0.0385 0.0951 0.0516 0.1371 1.7943 -0.0425 0.1251 13 F :dyz 0.0142 0.0066 -0.0108 -0.0066 0.0397 -0.0149 -0.3734 14 F :fxxy -0.0003 0.0040 0.0028 -0.0095 0.0955 0.0017 -0.0131 15 F :fyyy -0.0003 0.0040 0.0028 -0.0095 0.0955 0.0017 -0.0131 16 F :fyzz -0.0020 0.0037 0.0045 -0.0084 0.0951 0.0022 -0.0069 Orbital 8 9 10 11 1 B :py 0.0000 -0.0853 0.3402 -0.4345 2 B :py -0.0000 -0.0888 -5.5178 0.3748 3 B :py 0.0000 0.1412 0.6222 0.2204 4 B :dyz 0.0000 -1.0537 0.0274 0.1617 5 B :dyz 0.0000 0.7222 -0.0984 0.4016 6 B :fxxy 0.6124 -0.0535 0.8680 -0.0800 7 B :fyyy -0.2041 -0.0535 0.8680 -0.0800 8 B :fyzz -0.0000 0.3738 0.7594 0.5113 9 F :py -0.0000 0.0314 -0.0254 -0.1240 10 F :py 0.0000 -0.0770 0.0253 0.3090 11 F :py -0.0000 -0.3564 0.1383 -0.5763 12 F :dyz -0.0000 -0.0119 -0.0017 0.0023 13 F :dyz 0.0000 -0.0712 -0.0614 1.0702 14 F :fxxy 0.0019 0.0108 -0.0019 -0.0226 15 F :fyyy -0.0006 0.0108 -0.0019 -0.0226 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :dxy -0.0467 -0.0713 1.1927 0.0861 0.0045 -0.0102 2 B :dxy 1.0234 0.0819 -0.6113 -0.1433 0.0198 0.0429 3 B :fxyz 0.0095 -0.9092 -0.0265 -0.4310 0.0688 0.0565 4 F :dxy 0.0021 0.0069 -0.0000 -0.0080 -0.0275 1.1608 5 F :dxy 0.0147 -0.3197 -0.0596 0.9634 0.0056 -0.5883 6 F :fxyz -0.0006 0.0112 -0.0031 0.0026 1.0015 0.0276 Total CPU time used in SIRIUS : 0.45 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 16:27:37 2019 Host name : nazare078.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 -26.2798 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7911 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 : -124.4187802806331717 Iter. 1: Coupled cluster CC2 energy : -124.4182116859694673 Iter. 2: Coupled cluster CC2 energy : -124.4248041720045279 Iter. 3: Coupled cluster CC2 energy : -124.4284516889795640 Iter. 4: Coupled cluster CC2 energy : -124.4289595301936657 Iter. 5: Coupled cluster CC2 energy : -124.4290307556529314 Iter. 6: Coupled cluster CC2 energy : -124.4290987148845034 Iter. 7: Coupled cluster CC2 energy : -124.4291155498698487 Iter. 8: Coupled cluster CC2 energy : -124.4291096997960011 Iter. 9: Coupled cluster CC2 energy : -124.4291093699286677 Iter. 10: Coupled cluster CC2 energy : -124.4291094743327903 Iter. 11: Coupled cluster CC2 energy : -124.4291093203023593 Iter. 12: Coupled cluster CC2 energy : -124.4291092682965285 Iter. 13: Coupled cluster CC2 energy : -124.4291092164014572 Iter. 14: Coupled cluster CC2 energy : -124.4291091890308536 Iter. 15: Coupled cluster CC2 energy : -124.4291091752095610 Iter. 16: Coupled cluster CC2 energy : -124.4291091690963356 CC2 energy converged to within 0.10D-07 is -124.429109169096 Final 2-norm of the CC vector function: 4.31718060D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0829740226 Total MP2 energy: -124.4187802806 Total CC2 energy: -124.4291091691 +--------------------------------------------+ ! 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. 56 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2615188892 7.1162909714 2 0.2671401459 7.2692531467 3 0.3601031653 9.7989055858 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.167590279923317 @@ 1 2 -124.161969023244779 @@ 1 3 -124.069006003812788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5128 % Double Excitation Contribution : 8.4872 % ||T1||/||T2|| : 3.2837 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 | | 0.656195 | | 3 3 | 1 1 | 97 | | -0.656197 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 2 | 82 30 | 3351 | -0.060447 | | 3 1 3 1 | 1 3 1 2 | 97 30 | 4686 | 0.060447 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.100807 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.100809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.191325 Printed all double excitations greater than 0.058266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3443 % Double Excitation Contribution : 10.6557 % ||T1||/||T2|| : 2.8956 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 | | 0.204321 | | 2 2 | 1 1 | 82 | | 0.624913 | | 3 3 | 1 1 | 97 | | 0.624794 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.097763 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.164611 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.097746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9321 Printed all single excitations greater than 0.189044 Printed all double excitations greater than 0.065286 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3630 % Double Excitation Contribution : 4.6370 % ||T1||/||T2|| : 4.5349 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 | | 0.896900 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.049956 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.048473 | | 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.056509 | | 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.056506 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.054707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9048 Printed all single excitations greater than 0.195308 Printed all double excitations greater than 0.043067 -------------------------- 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. 56 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2516592144 6.8479955720 2 0.2584673860 7.0332553454 3 0.2695797217 7.3356373825 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.177449954732083 @@ 1 2 -124.170641783126669 @@ 1 3 -124.159529447392600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8553 % Double Excitation Contribution (+/-): 1.6265 % / 1.5183 % ||T1||/||T2|| : 5.5497 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 | | 0.671625 | | 3 3 | 1 1 | 97 | | 0.671752 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.077226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.196830 Printed all double excitations greater than 0.035467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6116 % Double Excitation Contribution (+/-): 1.0071 % / 2.3814 % ||T1||/||T2|| : 5.3397 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 | | 0.673908 | | 3 3 | 1 1 | 97 | | -0.673812 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.086458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.196582 Printed all double excitations greater than 0.036815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2357 % Double Excitation Contribution (+/-): 0.2340 % / 0.5304 % ||T1||/||T2|| : 11.3944 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 | | 0.878987 | | 1 1 | 3 3 | 57 | | 0.444157 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | 0.018657 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.017572 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | 0.018656 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.017572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199234 Printed all double excitations greater than 0.017485 ******************************************************************************* -------------------------- 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. 32 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2109817502 5.7411054655 2 0.3853397963 10.4856292479 3 0.4010244207 10.9124295904 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.218127418912914 @@ 2 2 -124.043769372817792 @@ 2 3 -124.028084748353081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5182 % Double Excitation Contribution : 4.4818 % ||T1||/||T2|| : 4.6166 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 | | -0.211903 | | 2 1 | 1 3 | 31 | | 0.921740 | | 2 1 | 2 3 | 32 | | -0.212986 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.048975 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.052414 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.066932 | | 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | 0.048845 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.058374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.195467 Printed all double excitations greater than 0.042340 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1959 % Double Excitation Contribution : 7.8041 % ||T1||/||T2|| : 3.4371 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 | | 0.794543 | | 1 2 | 3 1 | 48 | | 0.238599 | | 2 1 | 1 2 | 16 | | -0.449079 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 11 3 3 | 33 65 | 5025 | -0.058654 | | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.106000 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.087972 | | 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | 0.062869 | | 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | 0.058933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.192037 Printed all double excitations greater than 0.055872 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2375 % Double Excitation Contribution : 7.7625 % ||T1||/||T2|| : 3.4471 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 | | 0.499765 | | 2 1 | 1 2 | 16 | | 0.743567 | | 2 1 | 1 3 | 31 | | 0.242691 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.071569 | | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.067843 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.056175 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.061386 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.059819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.192081 Printed all double excitations greater than 0.055722 ******************************************************************************* -------------------------- 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. 32 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1103933219 3.0039550955 2 0.3450398128 9.3890109134 3 0.3729235116 10.1477649563 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.318715847231886 @@ 2 2 -124.084069356312185 @@ 2 3 -124.056185657452801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5391 % Double Excitation Contribution (+/-): 0.1108 % / 0.3502 % ||T1||/||T2|| : 14.6952 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 | | 0.936949 | | 2 1 | 2 3 | 32 | | -0.323509 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 12 22 1 1 | 57 22 | (-) 1695 | -0.013958 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.016295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199539 Printed all double excitations greater than 0.013578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2769 % Double Excitation Contribution (+/-): 0.7603 % / 1.9628 % ||T1||/||T2|| : 5.9769 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 | | 0.910424 | | 2 1 | 2 2 | 17 | | -0.262963 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.034291 | | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.045784 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.042813 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.045017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.197258 Printed all double excitations greater than 0.033003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4905 % Double Excitation Contribution (+/-): 0.6787 % / 1.8308 % ||T1||/||T2|| : 6.2329 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 | | -0.907620 | | 1 2 | 3 1 | 48 | | -0.299164 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 11 3 3 | 33 65 | (-) 5025 | -0.033354 | | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | -0.055454 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | 0.043037 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | -0.049169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.197475 Printed all double excitations greater than 0.031683 ******************************************************************************* -------------------------- 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. 32 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2109817502 5.7411054655 2 0.3853397963 10.4856292479 3 0.4010244207 10.9124295904 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.218127418912900 @@ 3 2 -124.043769372817792 @@ 3 3 -124.028084748353066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5182 % Double Excitation Contribution : 4.4818 % ||T1||/||T2|| : 4.6166 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 | | -0.211903 | | 3 1 | 1 3 | 31 | | 0.921740 | | 3 1 | 2 3 | 32 | | -0.212986 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.048975 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.052414 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.058374 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.066932 | | 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | 0.048845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.195467 Printed all double excitations greater than 0.042340 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1959 % Double Excitation Contribution : 7.8041 % ||T1||/||T2|| : 3.4371 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 | | 0.794543 | | 1 3 | 3 1 | 54 | | 0.238599 | | 3 1 | 1 2 | 16 | | -0.449079 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | 0.062869 | | 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | 0.058933 | | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.087972 | | 1 1 3 1 | 24 19 1 3 | 75 73 | 5691 | -0.058654 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.106000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.192037 Printed all double excitations greater than 0.055872 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2375 % Double Excitation Contribution : 7.7625 % ||T1||/||T2|| : 3.4471 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 | | 0.499765 | | 3 1 | 1 2 | 16 | | 0.743567 | | 3 1 | 1 3 | 31 | | 0.242691 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.061386 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.071569 | | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.056175 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.059819 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.067843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.192081 Printed all double excitations greater than 0.055722 ******************************************************************************* -------------------------- 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. 32 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1103933219 3.0039550955 2 0.3450398128 9.3890109134 3 0.3729235116 10.1477649563 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.318715847231871 @@ 3 2 -124.084069356312170 @@ 3 3 -124.056185657452815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5391 % Double Excitation Contribution (+/-): 0.1108 % / 0.3502 % ||T1||/||T2|| : 14.6952 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 | | 0.936949 | | 3 1 | 2 3 | 32 | | -0.323509 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.016295 | | 1 1 3 1 | 6 22 1 1 | 57 22 | (-) 1695 | -0.013958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199539 Printed all double excitations greater than 0.013578 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2769 % Double Excitation Contribution (+/-): 0.7603 % / 1.9628 % ||T1||/||T2|| : 5.9769 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 | | 0.910424 | | 3 1 | 2 2 | 17 | | -0.262963 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.034291 | | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.045017 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.045784 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.042813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.197258 Printed all double excitations greater than 0.033003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4905 % Double Excitation Contribution (+/-): 0.6787 % / 1.8308 % ||T1||/||T2|| : 6.2329 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 | | -0.907620 | | 1 3 | 3 1 | 54 | | -0.299164 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | -0.049169 | | 1 1 3 1 | 24 19 1 3 | 75 73 | (-) 5691 | -0.033354 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | -0.055454 | | 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | -0.043037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.197475 Printed all double excitations greater than 0.031683 ******************************************************************************* -------------------------- 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. 35 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2615196415 7.1163114429 2 0.2630776636 7.1587073808 3 0.5469850411 14.8842201103 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.167589527613060 @@ 4 2 -124.166031505513772 @@ 4 3 -123.882124128004534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6250 % Double Excitation Contribution : 10.3750 % ||T1||/||T2|| : 2.9391 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 | | 0.649345 | | 3 2 | 1 1 | 19 | | 0.649439 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.103617 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.095907 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.103604 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.095920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.189341 Printed all double excitations greater than 0.064421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2961 % Double Excitation Contribution : 9.7039 % ||T1||/||T2|| : 3.0504 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 | | -0.651839 | | 3 2 | 1 1 | 19 | | 0.651940 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.092223 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.092207 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.092207 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.092222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.190049 Printed all double excitations greater than 0.062302 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7829 % Double Excitation Contribution : 10.2171 % ||T1||/||T2|| : 2.9644 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 | | 0.648073 | | 3 2 | 2 1 | 20 | | 0.648178 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.091298 | | 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.100184 | | 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.100169 | | 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.091311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.189508 Printed all double excitations greater than 0.063928 ******************************************************************************* -------------------------- 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. 35 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2584682767 7.0332795825 2 0.2626230951 7.1463379421 3 0.5478996281 14.9091072888 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.170640892429788 @@ 4 2 -124.166486074035518 @@ 4 3 -123.881209540993837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6116 % Double Excitation Contribution (+/-): 1.0071 % / 2.3813 % ||T1||/||T2|| : 5.3397 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 | | 0.673884 | | 3 2 | 1 1 | 19 | | 0.673838 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.045229 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.041230 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.045231 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.041228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.196582 Printed all double excitations greater than 0.036815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3592 % Double Excitation Contribution (+/-): 1.0320 % / 2.6088 % ||T1||/||T2|| : 5.1446 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 | | -0.673612 | | 3 2 | 1 1 | 19 | | 0.673630 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.051613 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.043611 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.051612 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.043612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.196325 Printed all double excitations greater than 0.038162 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0678 % Double Excitation Contribution (+/-): 1.2824 % / 2.6498 % ||T1||/||T2|| : 4.9428 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 | | 0.671493 | | 3 2 | 2 1 | 20 | | 0.671334 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.039719 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.046547 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.039709 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.051129 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.051143 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.046533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.196028 Printed all double excitations greater than 0.039659 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 : -124.4291091690963356 Iter. 1: Coupled cluster CCSD energy : -124.4168076691469906 Iter. 2: Coupled cluster CCSD energy : -124.4255642821283061 Iter. 3: Coupled cluster CCSD energy : -124.4313219126425878 Iter. 4: Coupled cluster CCSD energy : -124.4306444189908518 Iter. 5: Coupled cluster CCSD energy : -124.4307610472559702 Iter. 6: Coupled cluster CCSD energy : -124.4306424335425589 Iter. 7: Coupled cluster CCSD energy : -124.4306040484850939 Iter. 8: Coupled cluster CCSD energy : -124.4306013321024409 Iter. 9: Coupled cluster CCSD energy : -124.4306029924171071 Iter. 10: Coupled cluster CCSD energy : -124.4306018707009969 Iter. 11: Coupled cluster CCSD energy : -124.4306022665865470 Iter. 12: Coupled cluster CCSD energy : -124.4306020974566280 Iter. 13: Coupled cluster CCSD energy : -124.4306020996852453 CCSD energy converged to within 0.10D-07 is -124.430602099685 Final 2-norm of the CC vector function: 2.10820630D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0829740226 Total RSTAR energy: -124.4291091691 Total CCSD energy: -124.4306020997 +--------------------------------------------+ ! 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 0.2891357326 7.8677835073 2 0.3115475568 8.4776402687 3 0.3727278948 10.1424419515 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.141466367132679 @@ 1 2 -124.119054542849128 @@ 1 3 -124.057874204873357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9081 % Double Excitation Contribution : 8.0919 % ||T1||/||T2|| : 3.3702 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 | | 0.657893 | | 3 3 | 1 1 | 97 | | -0.657893 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.063384 | | 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | 0.058016 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.063384 | | 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | -0.058016 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.062444 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.062444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.191737 Printed all double excitations greater than 0.056893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8564 % Double Excitation Contribution : 7.1436 % ||T1||/||T2|| : 3.6053 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 | | 0.434610 | | 2 2 | 1 1 | 82 | | 0.568522 | | 3 3 | 1 1 | 97 | | 0.568522 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.054743 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.054743 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.079607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9207 Printed all single excitations greater than 0.192724 Printed all double excitations greater than 0.053455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7422 % Double Excitation Contribution : 9.2578 % ||T1||/||T2|| : 3.1308 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 | | 0.753250 | | 1 1 | 2 3 | 56 | | -0.234866 | | 2 2 | 1 1 | 82 | | -0.339906 | | 3 3 | 1 1 | 97 | | -0.339906 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.079140 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.091934 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.089633 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.091934 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.089633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.190517 Printed all double excitations greater than 0.060853 -------------------------- 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 0.2746195261 7.4727774359 2 0.2749879279 7.4828021600 3 0.2843875691 7.7385794074 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.155982573599815 @@ 1 2 -124.155614171754891 @@ 1 3 -124.146214530583862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9263 % Double Excitation Contribution (+/-): 0.1974 % / 0.8763 % ||T1||/||T2|| : 9.5988 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 | | 0.866541 | | 1 1 | 3 3 | 57 | | 0.447376 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 1 | 57 1 | (-) 1597 | 0.004423 | | 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | -0.005866 | | 1 1 1 1 | 3 1 2 2 | 30 28 | (-) 463 | 0.010864 | | 1 1 1 1 | 7 1 2 2 | 34 28 | (-) 589 | 0.008913 | | 1 1 1 1 | 1 1 3 2 | 55 28 | (-) 1513 | -0.017955 | | 1 1 1 1 | 2 1 3 2 | 56 28 | (-) 1568 | -0.005552 | | 1 1 1 1 | 3 1 3 2 | 57 28 | (+) 1624 | -0.011473 | | 1 1 1 1 | 3 1 3 2 | 57 28 | (-) 1624 | -0.017054 | | 1 1 1 1 | 6 1 3 2 | 60 28 | (-) 1798 | -0.004729 | | 1 1 1 1 | 7 1 3 2 | 61 28 | (-) 1858 | -0.006371 | | 1 1 1 1 | 14 1 3 2 | 68 28 | (-) 2306 | 0.004514 | | 1 1 1 1 | 3 2 2 2 | 30 29 | (-) 464 | 0.004229 | | 1 1 1 1 | 3 2 3 2 | 57 29 | (-) 1625 | -0.004559 | | 1 1 1 1 | 1 3 3 2 | 55 30 | (-) 1515 | -0.004971 | | 1 1 1 1 | 2 3 3 2 | 56 30 | (-) 1570 | -0.006184 | | 1 1 1 1 | 5 3 3 2 | 59 30 | (+) 1741 | 0.004467 | | 1 1 1 1 | 6 3 3 2 | 60 30 | (-) 1800 | -0.004784 | | 1 1 1 1 | 7 3 3 2 | 61 30 | (+) 1860 | -0.004166 | | 1 1 1 1 | 8 3 3 2 | 62 30 | (-) 1921 | -0.004692 | | 1 1 1 1 | 14 3 3 2 | 68 30 | (-) 2308 | 0.005256 | | 1 1 1 1 | 3 5 3 2 | 57 32 | (-) 1628 | 0.008069 | | 1 1 1 1 | 7 7 3 2 | 61 34 | (-) 1864 | -0.004370 | | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.017859 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.015223 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.013011 | | 1 1 1 1 | 6 1 3 3 | 60 55 | (-) 1825 | -0.008424 | | 1 1 1 1 | 7 1 3 3 | 61 55 | (-) 1885 | 0.007087 | | 1 1 1 1 | 8 1 3 3 | 62 55 | (-) 1946 | 0.005413 | | 1 1 1 1 | 11 1 3 3 | 65 55 | (-) 2135 | -0.009189 | | 1 1 1 1 | 5 3 3 3 | 59 57 | (-) 1768 | 0.010329 | | 1 1 1 1 | 6 3 3 3 | 60 57 | (-) 1827 | 0.005871 | | 1 1 1 1 | 7 3 3 3 | 61 57 | (-) 1887 | 0.004740 | | 1 1 1 1 | 11 3 3 3 | 65 57 | (-) 2137 | -0.008058 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | 0.015014 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.016443 | | 2 1 2 1 | 2 1 1 2 | 83 28 | (-) 3431 | -0.004364 | | 2 1 2 1 | 3 1 1 2 | 84 28 | (+) 3514 | 0.006729 | | 2 1 2 1 | 3 1 1 2 | 84 28 | (-) 3514 | 0.007152 | | 2 1 2 1 | 4 1 1 2 | 85 28 | (+) 3598 | -0.006635 | | 2 1 2 1 | 4 1 1 2 | 85 28 | (-) 3598 | -0.008471 | | 2 1 2 1 | 1 3 1 2 | 82 30 | (+) 3351 | 0.010010 | | 2 1 2 1 | 1 3 1 2 | 82 30 | (-) 3351 | 0.006300 | | 2 1 2 1 | 4 3 1 2 | 85 30 | (-) 3600 | -0.004302 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.014256 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.006236 | | 2 1 2 1 | 1 3 1 3 | 82 57 | (-) 3378 | 0.007832 | | 2 1 2 1 | 2 3 1 3 | 83 57 | (+) 3460 | 0.004483 | | 2 1 2 1 | 4 3 1 3 | 85 57 | (-) 3627 | -0.005638 | | 2 1 2 1 | 1 5 1 3 | 82 59 | (-) 3380 | 0.006285 | | 2 1 2 1 | 4 7 1 3 | 85 61 | (-) 3631 | -0.004439 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | 0.015014 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.016443 | | 3 1 3 1 | 2 1 1 2 | 98 28 | (-) 4781 | -0.004364 | | 3 1 3 1 | 3 1 1 2 | 99 28 | (+) 4879 | 0.006729 | | 3 1 3 1 | 3 1 1 2 | 99 28 | (-) 4879 | 0.007152 | | 3 1 3 1 | 4 1 1 2 | 100 28 | (+) 4978 | -0.006635 | | 3 1 3 1 | 4 1 1 2 | 100 28 | (-) 4978 | -0.008471 | | 3 1 3 1 | 1 3 1 2 | 97 30 | (+) 4686 | 0.010010 | | 3 1 3 1 | 1 3 1 2 | 97 30 | (-) 4686 | 0.006300 | | 3 1 3 1 | 4 3 1 2 | 100 30 | (-) 4980 | -0.004302 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.014256 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.006236 | | 3 1 3 1 | 1 3 1 3 | 97 57 | (-) 4713 | 0.007832 | | 3 1 3 1 | 2 3 1 3 | 98 57 | (+) 4810 | 0.004483 | | 3 1 3 1 | 4 3 1 3 | 100 57 | (-) 5007 | -0.005638 | | 3 1 3 1 | 1 5 1 3 | 97 59 | (-) 4715 | 0.006285 | | 3 1 3 1 | 4 7 1 3 | 100 61 | (-) 5011 | -0.004439 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.006724 | | 2 2 1 1 | 1 1 3 2 | 31 16 | (-) 6697 | 0.013272 | | 2 2 1 1 | 2 1 3 2 | 32 16 | (-) 6728 | -0.006274 | | 2 2 1 1 | 3 1 3 2 | 33 16 | (-) 6760 | 0.011753 | | 2 2 1 1 | 8 1 3 2 | 38 16 | (-) 6935 | 0.004502 | | 2 2 1 1 | 1 2 3 2 | 31 17 | (-) 6698 | -0.008597 | | 2 2 1 1 | 2 2 3 2 | 32 17 | (-) 6729 | 0.004637 | | 2 2 1 1 | 3 2 3 2 | 33 17 | (-) 6761 | -0.007104 | | 2 2 1 1 | 1 3 3 2 | 31 18 | (-) 6699 | 0.007213 | | 2 2 1 1 | 3 1 3 3 | 33 31 | (-) 6775 | 0.015191 | | 2 2 1 1 | 8 1 3 3 | 38 31 | (-) 6950 | 0.005031 | | 2 2 1 1 | 3 2 3 3 | 33 32 | (-) 6776 | -0.007285 | | 1 2 2 1 | 1 1 1 2 | 46 16 | (-) 7267 | -0.006450 | | 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | -0.013417 | | 1 2 2 1 | 3 1 1 3 | 48 31 | (-) 7375 | -0.005883 | | 1 2 2 1 | 4 1 1 3 | 49 31 | (-) 7423 | -0.005434 | | 1 2 2 1 | 1 2 1 3 | 46 32 | (-) 7283 | 0.006246 | | 4 2 3 1 | 1 1 1 3 | 73 31 | (-) 8875 | 0.005434 | | 3 3 1 1 | 1 1 3 2 | 31 16 | (-) 9778 | 0.013272 | | 3 3 1 1 | 2 1 3 2 | 32 16 | (-) 9809 | -0.006274 | | 3 3 1 1 | 3 1 3 2 | 33 16 | (-) 9841 | 0.011753 | | 3 3 1 1 | 8 1 3 2 | 38 16 | (-) 10016 | 0.004502 | | 3 3 1 1 | 1 2 3 2 | 31 17 | (-) 9779 | -0.008597 | | 3 3 1 1 | 2 2 3 2 | 32 17 | (-) 9810 | 0.004637 | | 3 3 1 1 | 3 2 3 2 | 33 17 | (-) 9842 | -0.007104 | | 3 3 1 1 | 1 3 3 2 | 31 18 | (-) 9780 | 0.007213 | | 3 3 1 1 | 3 1 3 3 | 33 31 | (-) 9856 | 0.015191 | | 3 3 1 1 | 8 1 3 3 | 38 31 | (-) 10031 | 0.005031 | | 3 3 1 1 | 3 2 3 3 | 33 32 | (-) 9857 | -0.007285 | | 4 3 2 1 | 1 1 1 3 | 46 31 | (-) 10363 | 0.005434 | | 1 3 3 1 | 1 1 1 2 | 52 16 | (-) 10639 | -0.006450 | | 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | -0.013417 | | 1 3 3 1 | 3 1 1 3 | 54 31 | (-) 10759 | -0.005883 | | 1 3 3 1 | 4 1 1 3 | 55 31 | (-) 10813 | 0.005434 | | 1 3 3 1 | 1 2 1 3 | 52 32 | (-) 10655 | 0.006246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198923 Printed all double excitations greater than 0.004145 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9581 % Double Excitation Contribution (+/-): 0.2190 % / 0.8230 % ||T1||/||T2|| : 9.7455 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 | | 0.861944 | | 1 1 | 3 3 | 57 | | 0.442560 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 1 | 57 1 | (-) 1597 | 0.004163 | | 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | -0.005713 | | 1 1 1 1 | 3 1 2 2 | 30 28 | (-) 463 | 0.010700 | | 1 1 1 1 | 7 1 2 2 | 34 28 | (-) 589 | 0.008627 | | 1 1 1 1 | 1 1 3 2 | 55 28 | (-) 1513 | -0.017262 | | 1 1 1 1 | 2 1 3 2 | 56 28 | (-) 1568 | -0.005304 | | 1 1 1 1 | 3 1 3 2 | 57 28 | (+) 1624 | -0.011421 | | 1 1 1 1 | 3 1 3 2 | 57 28 | (-) 1624 | -0.016447 | | 1 1 1 1 | 6 1 3 2 | 60 28 | (-) 1798 | -0.004662 | | 1 1 1 1 | 7 1 3 2 | 61 28 | (-) 1858 | -0.006270 | | 1 1 1 1 | 14 1 3 2 | 68 28 | (-) 2306 | 0.004423 | | 1 1 1 1 | 3 2 3 2 | 57 29 | (-) 1625 | -0.004318 | | 1 1 1 1 | 1 3 3 2 | 55 30 | (-) 1515 | -0.004551 | | 1 1 1 1 | 2 3 3 2 | 56 30 | (-) 1570 | -0.005661 | | 1 1 1 1 | 5 3 3 2 | 59 30 | (+) 1741 | 0.004669 | | 1 1 1 1 | 6 3 3 2 | 60 30 | (-) 1800 | -0.004517 | | 1 1 1 1 | 8 3 3 2 | 62 30 | (-) 1921 | -0.004709 | | 1 1 1 1 | 14 3 3 2 | 68 30 | (-) 2308 | 0.005167 | | 1 1 1 1 | 3 5 3 2 | 57 32 | (-) 1628 | 0.007886 | | 1 1 1 1 | 7 7 3 2 | 61 34 | (-) 1864 | -0.004391 | | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.017957 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.015282 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | 0.013000 | | 1 1 1 1 | 6 1 3 3 | 60 55 | (-) 1825 | -0.008464 | | 1 1 1 1 | 7 1 3 3 | 61 55 | (-) 1885 | 0.007047 | | 1 1 1 1 | 8 1 3 3 | 62 55 | (-) 1946 | 0.005403 | | 1 1 1 1 | 11 1 3 3 | 65 55 | (-) 2135 | -0.009156 | | 1 1 1 1 | 5 3 3 3 | 59 57 | (-) 1768 | 0.010312 | | 1 1 1 1 | 6 3 3 3 | 60 57 | (-) 1827 | 0.005833 | | 1 1 1 1 | 7 3 3 3 | 61 57 | (-) 1887 | 0.004721 | | 1 1 1 1 | 11 3 3 3 | 65 57 | (-) 2137 | -0.008011 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | 0.011902 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.020036 | | 2 1 2 1 | 2 1 1 2 | 83 28 | (-) 3431 | -0.006021 | | 2 1 2 1 | 3 1 1 2 | 84 28 | (+) 3514 | 0.005978 | | 2 1 2 1 | 3 1 1 2 | 84 28 | (-) 3514 | 0.008434 | | 2 1 2 1 | 4 1 1 2 | 85 28 | (+) 3598 | -0.006239 | | 2 1 2 1 | 4 1 1 2 | 85 28 | (-) 3598 | -0.008129 | | 2 1 2 1 | 1 3 1 2 | 82 30 | (-) 3351 | 0.013228 | | 2 1 2 1 | 3 3 1 2 | 84 30 | (-) 3516 | 0.005044 | | 2 1 2 1 | 1 7 1 2 | 82 34 | (-) 3355 | 0.004274 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.013759 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (+) 3458 | -0.004849 | | 2 1 2 1 | 1 3 1 3 | 82 57 | (+) 3378 | 0.007562 | | 2 1 2 1 | 2 3 1 3 | 83 57 | (-) 3460 | 0.005424 | | 2 1 2 1 | 4 3 1 3 | 85 57 | (-) 3627 | -0.005341 | | 2 1 2 1 | 1 5 1 3 | 82 59 | (+) 3380 | 0.005421 | | 2 1 2 1 | 1 7 1 3 | 82 61 | (+) 3382 | 0.004463 | | 2 1 2 1 | 4 7 1 3 | 85 61 | (-) 3631 | -0.004598 | | 2 1 2 1 | 1 8 1 3 | 82 62 | (+) 3383 | 0.004459 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | 0.011902 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.020036 | | 3 1 3 1 | 2 1 1 2 | 98 28 | (-) 4781 | -0.006021 | | 3 1 3 1 | 3 1 1 2 | 99 28 | (+) 4879 | 0.005978 | | 3 1 3 1 | 3 1 1 2 | 99 28 | (-) 4879 | 0.008434 | | 3 1 3 1 | 4 1 1 2 | 100 28 | (+) 4978 | -0.006239 | | 3 1 3 1 | 4 1 1 2 | 100 28 | (-) 4978 | -0.008129 | | 3 1 3 1 | 1 3 1 2 | 97 30 | (-) 4686 | 0.013228 | | 3 1 3 1 | 3 3 1 2 | 99 30 | (-) 4881 | 0.005044 | | 3 1 3 1 | 1 7 1 2 | 97 34 | (-) 4690 | 0.004274 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.013759 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (+) 4808 | -0.004849 | | 3 1 3 1 | 1 3 1 3 | 97 57 | (+) 4713 | 0.007562 | | 3 1 3 1 | 2 3 1 3 | 98 57 | (-) 4810 | 0.005424 | | 3 1 3 1 | 4 3 1 3 | 100 57 | (-) 5007 | -0.005341 | | 3 1 3 1 | 1 5 1 3 | 97 59 | (+) 4715 | 0.005421 | | 3 1 3 1 | 1 7 1 3 | 97 61 | (+) 4717 | 0.004463 | | 3 1 3 1 | 4 7 1 3 | 100 61 | (-) 5011 | -0.004598 | | 3 1 3 1 | 1 8 1 3 | 97 62 | (+) 4718 | 0.004459 | | 2 2 2 2 | 4 1 1 1 | 85 82 | (-) 3652 | 0.004428 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.007972 | | 3 3 3 3 | 4 1 1 1 | 100 97 | (-) 5047 | 0.004428 | | 2 2 1 1 | 1 1 3 2 | 31 16 | (-) 6697 | 0.014201 | | 2 2 1 1 | 2 1 3 2 | 32 16 | (-) 6728 | -0.007039 | | 2 2 1 1 | 3 1 3 2 | 33 16 | (-) 6760 | 0.011882 | | 2 2 1 1 | 8 1 3 2 | 38 16 | (-) 6935 | 0.004401 | | 2 2 1 1 | 1 2 3 2 | 31 17 | (-) 6698 | -0.008282 | | 2 2 1 1 | 2 2 3 2 | 32 17 | (-) 6729 | 0.004575 | | 2 2 1 1 | 3 2 3 2 | 33 17 | (-) 6761 | -0.007061 | | 2 2 1 1 | 1 3 3 2 | 31 18 | (-) 6699 | 0.006546 | | 2 2 1 1 | 3 1 3 3 | 33 31 | (-) 6775 | 0.014492 | | 2 2 1 1 | 8 1 3 3 | 38 31 | (-) 6950 | 0.004938 | | 2 2 1 1 | 3 2 3 3 | 33 32 | (-) 6776 | -0.007166 | | 1 2 2 1 | 1 1 1 2 | 46 16 | (-) 7267 | -0.005294 | | 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | -0.009317 | | 1 2 2 1 | 1 2 1 3 | 46 32 | (-) 7283 | 0.004948 | | 3 3 1 1 | 1 1 3 2 | 31 16 | (-) 9778 | 0.014201 | | 3 3 1 1 | 2 1 3 2 | 32 16 | (-) 9809 | -0.007039 | | 3 3 1 1 | 3 1 3 2 | 33 16 | (-) 9841 | 0.011882 | | 3 3 1 1 | 8 1 3 2 | 38 16 | (-) 10016 | 0.004401 | | 3 3 1 1 | 1 2 3 2 | 31 17 | (-) 9779 | -0.008282 | | 3 3 1 1 | 2 2 3 2 | 32 17 | (-) 9810 | 0.004575 | | 3 3 1 1 | 3 2 3 2 | 33 17 | (-) 9842 | -0.007061 | | 3 3 1 1 | 1 3 3 2 | 31 18 | (-) 9780 | 0.006546 | | 3 3 1 1 | 3 1 3 3 | 33 31 | (-) 9856 | 0.014492 | | 3 3 1 1 | 8 1 3 3 | 38 31 | (-) 10031 | 0.004938 | | 3 3 1 1 | 3 2 3 3 | 33 32 | (-) 9857 | -0.007166 | | 1 3 3 1 | 1 1 1 2 | 52 16 | (-) 10639 | -0.005294 | | 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | -0.009317 | | 1 3 3 1 | 1 2 1 3 | 52 32 | (-) 10655 | 0.004948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198955 Printed all double excitations greater than 0.004083 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3671 % Double Excitation Contribution (+/-): 0.7501 % / 1.8827 % ||T1||/||T2|| : 6.0812 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 | | 0.676309 | | 3 3 | 1 1 | 97 | | -0.676308 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.033721 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.033490 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.033721 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.033490 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.049916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.197350 Printed all double excitations greater than 0.032452 ******************************************************************************* -------------------------- 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 0.2147850188 5.8445976696 2 0.3906168639 10.6292255634 3 0.4081121946 11.1052977287 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.215817080866771 @@ 2 2 -124.039985235750507 @@ 2 3 -124.022489905060240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7689 % Double Excitation Contribution : 6.2311 % ||T1||/||T2|| : 3.8792 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 | | 0.916619 | | 2 1 | 2 3 | 32 | | -0.220284 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.064524 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.065959 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.079873 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.066119 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.062445 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.062445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.193669 Printed all double excitations greater than 0.049924 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3333 % Double Excitation Contribution : 9.6667 % ||T1||/||T2|| : 3.0569 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 | | 0.773631 | | 1 2 | 3 1 | 48 | | 0.288527 | | 2 1 | 1 2 | 16 | | -0.440366 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.098324 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.065249 | | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.071035 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.080936 | | 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | 0.095427 | | 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | 0.079584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.190088 Printed all double excitations greater than 0.062183 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5279 % Double Excitation Contribution : 10.4721 % ||T1||/||T2|| : 2.9239 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 | | 0.492956 | | 1 2 | 3 1 | 48 | | 0.193685 | | 2 1 | 1 2 | 16 | | 0.733317 | | 2 1 | 1 3 | 31 | | 0.200386 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.077877 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.071587 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.106946 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.103217 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.075809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.189238 Printed all double excitations greater than 0.064721 ******************************************************************************* -------------------------- 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 0.1187491927 3.2313299067 2 0.3537019292 9.6247190925 3 0.3772340281 10.2650600754 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.311852907001636 @@ 2 2 -124.076900170438805 @@ 2 3 -124.053368071598072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3786 % Double Excitation Contribution (+/-): 0.0901 % / 0.5313 % ||T1||/||T2|| : 12.6463 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 | | 0.935901 | | 2 1 | 2 3 | 32 | | -0.323514 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.019278 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.015820 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.021456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199378 Printed all double excitations greater than 0.015766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1352 % Double Excitation Contribution (+/-): 0.5008 % / 2.3640 % ||T1||/||T2|| : 5.8229 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 | | 0.256076 | | 2 1 | 1 2 | 16 | | 0.889258 | | 2 1 | 2 2 | 17 | | -0.258887 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.047576 | | 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.049442 | | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.047716 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.039611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.197114 Printed all double excitations greater than 0.033852 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6724 % Double Excitation Contribution (+/-): 0.3772 % / 1.9504 % ||T1||/||T2|| : 6.4778 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 | | -0.873183 | | 1 2 | 3 1 | 48 | | -0.345383 | | 2 1 | 1 2 | 16 | | 0.251002 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | -0.038283 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | -0.031216 | | 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | 0.041649 | | 1 1 2 1 | 15 11 1 3 | 60 65 | (-) 5052 | 0.040656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.197659 Printed all double excitations greater than 0.030513 ******************************************************************************* -------------------------- 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 0.2147850188 5.8445976696 2 0.3906168639 10.6292255634 3 0.4081121946 11.1052977287 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.215817080866771 @@ 3 2 -124.039985235750507 @@ 3 3 -124.022489905060240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7689 % Double Excitation Contribution : 6.2311 % ||T1||/||T2|| : 3.8792 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 | | 0.916619 | | 3 1 | 2 3 | 32 | | -0.220284 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.064524 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.065959 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.079873 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.066119 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.062445 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.062445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.193669 Printed all double excitations greater than 0.049924 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3333 % Double Excitation Contribution : 9.6667 % ||T1||/||T2|| : 3.0569 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 | | 0.773631 | | 1 3 | 3 1 | 54 | | 0.288527 | | 3 1 | 1 2 | 16 | | -0.440366 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.098324 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.065249 | | 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | 0.095427 | | 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | 0.079584 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.080936 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.071035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.190088 Printed all double excitations greater than 0.062183 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5279 % Double Excitation Contribution : 10.4721 % ||T1||/||T2|| : 2.9239 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 | | 0.492956 | | 1 3 | 3 1 | 54 | | 0.193685 | | 3 1 | 1 2 | 16 | | 0.733317 | | 3 1 | 1 3 | 31 | | 0.200386 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.077877 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.071587 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.106946 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.103217 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.075809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.189238 Printed all double excitations greater than 0.064721 ******************************************************************************* -------------------------- 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 0.1187491927 3.2313299067 2 0.3537019292 9.6247190925 3 0.3772340281 10.2650600754 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.311852907001636 @@ 3 2 -124.076900170438790 @@ 3 3 -124.053368071598072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3786 % Double Excitation Contribution (+/-): 0.0901 % / 0.5313 % ||T1||/||T2|| : 12.6463 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 | | 0.935901 | | 3 1 | 2 3 | 32 | | -0.323514 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.019278 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.015820 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.021456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199378 Printed all double excitations greater than 0.015766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1352 % Double Excitation Contribution (+/-): 0.5008 % / 2.3640 % ||T1||/||T2|| : 5.8229 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 | | 0.256076 | | 3 1 | 1 2 | 16 | | 0.889258 | | 3 1 | 2 2 | 17 | | -0.258887 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.047576 | | 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.049442 | | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.047716 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.039611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.197114 Printed all double excitations greater than 0.033852 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6724 % Double Excitation Contribution (+/-): 0.3772 % / 1.9504 % ||T1||/||T2|| : 6.4778 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 | | -0.873183 | | 1 3 | 3 1 | 54 | | -0.345383 | | 3 1 | 1 2 | 16 | | 0.251002 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | 0.041649 | | 3 1 1 1 | 9 20 2 3 | 24 74 | (-) 5718 | 0.040656 | | 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | -0.031216 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | -0.038283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.197659 Printed all double excitations greater than 0.030513 ******************************************************************************* -------------------------- 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 0.2891339869 7.8677360064 2 0.2919026963 7.9430764207 3 0.4174061684 11.3581996204 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.141468112757522 @@ 4 2 -124.138699403394099 @@ 4 3 -124.013195931268157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7403 % Double Excitation Contribution : 9.2597 % ||T1||/||T2|| : 3.1304 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 | | 0.653699 | | 3 2 | 1 1 | 19 | | 0.653699 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.096818 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.065561 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.065561 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.062990 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.062990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.190515 Printed all double excitations greater than 0.060859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5366 % Double Excitation Contribution : 7.4634 % ||T1||/||T2|| : 3.5212 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 | | -0.660369 | | 3 2 | 1 1 | 19 | | 0.660369 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.056031 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.056031 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.056031 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.056031 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.064193 | | 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | -0.058431 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.064193 | | 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | 0.058431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.192392 Printed all double excitations greater than 0.054639 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.2713 % Double Excitation Contribution : 90.7287 % ||T1||/||T2|| : 0.3197 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 | | 0.089907 | | 3 2 | 1 1 | 19 | | 0.089907 | | 4 1 | 1 3 | 13 | | -0.268908 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.845732 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.264352 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.264352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.060898 Printed all double excitations greater than 0.190503 ******************************************************************************* -------------------------- 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 0.2843884074 7.7386022174 2 0.2884383821 7.8488076350 3 0.3955726782 10.7640801304 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.146213692328772 @@ 4 2 -124.142163717630453 @@ 4 3 -124.035029421451142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3670 % Double Excitation Contribution (+/-): 0.7505 % / 1.8825 % ||T1||/||T2|| : 6.0811 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 | | 0.676306 | | 3 2 | 1 1 | 19 | | 0.676306 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.033741 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.033487 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.033741 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.033487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.197349 Printed all double excitations greater than 0.032453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7109 % Double Excitation Contribution (+/-): 0.7651 % / 2.5241 % ||T1||/||T2|| : 5.4225 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 | | -0.675022 | | 3 2 | 1 1 | 19 | | 0.675022 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.057205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.196683 Printed all double excitations greater than 0.036272 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.1296 % Double Excitation Contribution (+/-): 2.9889 % / 87.8814 % ||T1||/||T2|| : 0.3170 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 | | -0.208335 | | 3 2 | 1 1 | 19 | | 0.208335 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.828921 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.276267 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.276267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.060431 Printed all double excitations greater than 0.190652 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 : -124.4306020996852453 Iter. 1: Coupled cluster CC3 energy : -124.4463163167850013 Iter. 2: Coupled cluster CC3 energy : -124.4453480250949866 Iter. 3: Coupled cluster CC3 energy : -124.4463665782980399 Iter. 4: Coupled cluster CC3 energy : -124.4468313806291206 Iter. 5: Coupled cluster CC3 energy : -124.4468101636335291 Iter. 6: Coupled cluster CC3 energy : -124.4467754075493389 Iter. 7: Coupled cluster CC3 energy : -124.4467853600894784 Iter. 8: Coupled cluster CC3 energy : -124.4467839609376938 Iter. 9: Coupled cluster CC3 energy : -124.4467840130900100 Iter. 10: Coupled cluster CC3 energy : -124.4467841635972292 Iter. 11: Coupled cluster CC3 energy : -124.4467841553710628 CC3 energy converged to within 0.10D-07 is -124.446784155371 Final 2-norm of the CC vector function: 1.54777990D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0829740226 Total RSTAR energy: -124.4306020997 Total CC3 energy: -124.4467841554 +--------------------------------------------+ ! 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= 0.372728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2711521032 7.3784240592 2 0.2844243686 7.7395807715 3 0.3627605325 9.8712162271 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.175632052183090 @@ 1 2 -124.162359786812601 @@ 1 3 -124.084023622834394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4678 % Double Excitation Contribution : 14.5322 % ||T1||/||T2|| : 2.4251 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 | | 0.631359 | | 3 3 | 1 1 | 97 | | -0.631359 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.099058 | | 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | 0.082674 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.099058 | | 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | -0.082674 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.113540 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.113540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9254 Printed all single excitations greater than 0.184898 Printed all double excitations greater than 0.076242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4337 % Double Excitation Contribution : 16.5663 % ||T1||/||T2|| : 2.2442 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 | | 0.363283 | | 2 2 | 1 1 | 82 | | 0.552575 | | 3 3 | 1 1 | 97 | | 0.552575 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.092796 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.092796 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.108222 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.196526 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.108222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9066 Printed all single excitations greater than 0.182684 Printed all double excitations greater than 0.081403 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0126 % Double Excitation Contribution : 12.9874 % ||T1||/||T2|| : 2.5884 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 | | 0.819436 | | 1 1 | 2 3 | 56 | | -0.257035 | | 2 2 | 1 1 | 82 | | -0.205491 | | 3 3 | 1 1 | 97 | | -0.205491 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.087472 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.080205 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.122679 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.107668 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.122679 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.107668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.186561 Printed all double excitations greater than 0.072076 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= 0.362761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271285 7.382030 2 0.284672 7.746330 3 0.362826 9.873010 Converged root to diff. -0.000066 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.083957689217158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5195 % Double Excitation Contribution : 14.4805 % ||T1||/||T2|| : 2.4302 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 | | 0.631556 | | 3 3 | 1 1 | 97 | | -0.631556 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.098818 | | 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | 0.082519 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.098818 | | 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | -0.082519 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.113119 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.113119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9255 Printed all single excitations greater than 0.184954 Printed all double excitations greater than 0.076106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5378 % Double Excitation Contribution : 16.4622 % ||T1||/||T2|| : 2.2527 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 | | 0.363574 | | 2 2 | 1 1 | 82 | | 0.552956 | | 3 3 | 1 1 | 97 | | 0.552956 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.092511 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.092511 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.107731 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.195359 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.107731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9068 Printed all single excitations greater than 0.182798 Printed all double excitations greater than 0.081147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0332 % Double Excitation Contribution : 12.9668 % ||T1||/||T2|| : 2.5908 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 | | 0.819089 | | 1 1 | 2 3 | 56 | | -0.257059 | | 2 2 | 1 1 | 82 | | -0.206367 | | 3 3 | 1 1 | 97 | | -0.206367 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.087421 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.079898 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.122575 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.107623 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.122575 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.107623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.186583 Printed all double excitations greater than 0.072019 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= 0.284672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272289 7.409352 2 0.286456 7.794872 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= 0.286456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272265 7.408710 2 0.286421 7.793917 Converged root to diff. 0.000035 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.160362948957172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9023 % Double Excitation Contribution : 14.0977 % ||T1||/||T2|| : 2.4685 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 | | 0.633118 | | 3 3 | 1 1 | 97 | | -0.633118 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.096958 | | 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | 0.081416 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.096958 | | 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | -0.081416 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.110175 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.110175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9263 Printed all single excitations greater than 0.185367 Printed all double excitations greater than 0.075094 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2676 % Double Excitation Contribution : 15.7324 % ||T1||/||T2|| : 2.3144 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 | | 0.365468 | | 2 2 | 1 1 | 82 | | 0.555643 | | 3 3 | 1 1 | 97 | | 0.555643 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.090376 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.090376 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.104226 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.187215 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.104226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9078 Printed all single excitations greater than 0.183595 Printed all double excitations greater than 0.079328 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.272265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272433 7.413280 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.272433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272433 7.413266 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 -124.174351646803814 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9676 % Double Excitation Contribution : 14.0324 % ||T1||/||T2|| : 2.4751 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 | | 0.633375 | | 3 3 | 1 1 | 97 | | -0.633375 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.096685 | | 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | 0.081236 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.096685 | | 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | -0.081236 | | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.109651 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.109651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9264 Printed all single excitations greater than 0.185437 Printed all double excitations greater than 0.074920 -------------------------- 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= 0.284388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2631922904 7.1618265347 2 0.2703247111 7.3559095761 3 0.2705267889 7.3614083927 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.183591864988443 @@ 1 2 -124.176459444236215 @@ 1 3 -124.176257366439671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8658 % Double Excitation Contribution (+/-): 2.5844 % / 2.5498 % ||T1||/||T2|| : 4.2985 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 | | 0.662480 | | 3 3 | 1 1 | 97 | | 0.662480 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.051012 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.049908 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.051012 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.049908 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.092855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.194798 Printed all double excitations greater than 0.045318 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5688 % Double Excitation Contribution (+/-): 1.5019 % / 3.9293 % ||T1||/||T2|| : 4.1728 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 | | 0.663811 | | 3 3 | 1 1 | 97 | | -0.663811 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.050569 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.051558 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.050569 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.051558 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.102085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.194493 Printed all double excitations greater than 0.046610 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5070 % Double Excitation Contribution (+/-): 0.2859 % / 1.2071 % ||T1||/||T2|| : 8.1228 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 | | 0.882007 | | 1 1 | 3 3 | 57 | | 0.442881 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.026087 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.026087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198501 Printed all double excitations greater than 0.024438 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= 0.270527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263283 7.164307 2 0.270443 7.359121 3 0.270588 7.363072 Converged root to diff. -0.000061 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.176196214394054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8947 % Double Excitation Contribution (+/-): 2.5638 % / 2.5415 % ||T1||/||T2|| : 4.3113 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 | | 0.662584 | | 3 3 | 1 1 | 97 | | 0.662584 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.050873 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.049784 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.050873 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.049784 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.092222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.194828 Printed all double excitations greater than 0.045190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5992 % Double Excitation Contribution (+/-): 1.4945 % / 3.9063 % ||T1||/||T2|| : 4.1852 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 | | 0.663935 | | 3 3 | 1 1 | 97 | | -0.663935 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.050426 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.051438 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.050426 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.051438 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.101470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.194524 Printed all double excitations greater than 0.046479 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5094 % Double Excitation Contribution (+/-): 0.2853 % / 1.2054 % ||T1||/||T2|| : 8.1293 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 | | 0.882012 | | 1 1 | 3 3 | 57 | | 0.442897 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.026042 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.026042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198504 Printed all double excitations greater than 0.024418 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= 0.270443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263283 7.164284 2 0.270442 7.359099 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.176342230571052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8947 % Double Excitation Contribution (+/-): 2.5638 % / 2.5415 % ||T1||/||T2|| : 4.3113 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 | | 0.662584 | | 3 3 | 1 1 | 97 | | 0.662584 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.050873 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.049784 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.050873 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.049784 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.092222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.194828 Printed all double excitations greater than 0.045190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5992 % Double Excitation Contribution (+/-): 1.4945 % / 3.9063 % ||T1||/||T2|| : 4.1852 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 | | 0.663935 | | 3 3 | 1 1 | 97 | | -0.663935 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.050426 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.051438 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | -0.050426 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.051438 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.101470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.194524 Printed all double excitations greater than 0.046479 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263341 7.165883 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 -124.183442804520325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9108 % Double Excitation Contribution (+/-): 2.5528 % / 2.5365 % ||T1||/||T2|| : 4.3185 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 | | 0.662651 | | 3 3 | 1 1 | 97 | | 0.662651 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.050789 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.049696 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.050789 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.049696 | | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.091892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.194844 Printed all double excitations greater than 0.045119 ******************************************************************************* -------------------------- 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= 0.408112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2120324013 5.7696951354 2 0.3740087337 10.1772953497 3 0.3933658671 10.7040297452 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.234751754119372 @@ 2 2 -124.072775421705487 @@ 2 3 -124.053418288252757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9655 % Double Excitation Contribution : 8.0345 % ||T1||/||T2|| : 3.3832 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 | | 0.908462 | | 2 1 | 2 3 | 32 | | -0.212659 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.076134 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.076703 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.072853 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.081658 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.065935 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.065531 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.063707 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.065531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.191797 Printed all double excitations greater than 0.056690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.4898 % Double Excitation Contribution : 25.5102 % ||T1||/||T2|| : 1.7088 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 | | 0.466542 | | 1 2 | 3 1 | 48 | | 0.187581 | | 2 1 | 1 2 | 16 | | -0.664927 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.162971 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.118245 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.263949 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.142446 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | -0.102811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9144 Printed all single excitations greater than 0.172615 Printed all double excitations greater than 0.101015 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.0298 % Double Excitation Contribution : 18.9702 % ||T1||/||T2|| : 2.0667 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 | | 0.700654 | | 1 2 | 3 1 | 48 | | 0.288131 | | 2 1 | 1 2 | 16 | | 0.429377 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.109155 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.094681 | | 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | 0.125830 | | 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | 0.101061 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.122007 | | 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.135427 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.088775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9200 Printed all single excitations greater than 0.180033 Printed all double excitations greater than 0.087109 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= 0.393366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212087 5.771183 2 0.374257 10.184051 3 0.393524 10.708326 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= 0.393524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212087 5.771168 2 0.374254 10.183980 3 0.393522 10.708281 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.053262063863940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9851 % Double Excitation Contribution : 8.0149 % ||T1||/||T2|| : 3.3877 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 | | 0.908558 | | 2 1 | 2 3 | 32 | | -0.212709 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.076017 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.076602 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.072553 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.081676 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.065972 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.065508 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.063387 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.065508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.191818 Printed all double excitations greater than 0.056621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.7308 % Double Excitation Contribution : 25.2692 % ||T1||/||T2|| : 1.7197 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 | | 0.470623 | | 1 2 | 3 1 | 48 | | 0.189113 | | 2 1 | 1 2 | 16 | | -0.663609 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.162600 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.118011 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.261656 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.140638 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | -0.101669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9146 Printed all single excitations greater than 0.172894 Printed all double excitations greater than 0.100537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.1370 % Double Excitation Contribution : 18.8630 % ||T1||/||T2|| : 2.0740 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 | | 0.699159 | | 1 2 | 3 1 | 48 | | 0.287337 | | 2 1 | 1 2 | 16 | | 0.433124 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.108400 | | 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.093896 | | 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | 0.125066 | | 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | 0.100533 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.121379 | | 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.133916 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.088460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9197 Printed all single excitations greater than 0.180152 Printed all double excitations greater than 0.086863 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= 0.374254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212156 5.773062 2 0.374567 10.192487 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= 0.374567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212155 5.773033 2 0.374562 10.192354 Converged root to diff. 0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.072222043550113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0097 % Double Excitation Contribution : 7.9903 % ||T1||/||T2|| : 3.3934 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 | | 0.908677 | | 2 1 | 2 3 | 32 | | -0.212780 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.075870 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.076484 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.072172 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.081700 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.066010 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.065480 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.062976 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.065480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.191843 Printed all double excitations greater than 0.056534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.0263 % Double Excitation Contribution : 24.9737 % ||T1||/||T2|| : 1.7333 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 | | 0.475808 | | 1 2 | 3 1 | 48 | | 0.191001 | | 2 1 | 1 2 | 16 | | -0.661826 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.162429 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.117751 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.258692 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.138289 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | -0.100181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9150 Printed all single excitations greater than 0.173235 Printed all double excitations greater than 0.099947 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.212155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212698 5.787816 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.212698 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212697 5.787775 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 -124.234087321048861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1938 % Double Excitation Contribution : 7.8062 % ||T1||/||T2|| : 3.4366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.909561 | | 2 1 | 2 3 | 32 | | -0.213479 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.074751 | | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.075588 | | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.069328 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.081833 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.066220 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.065270 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.059936 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.065270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.192035 Printed all double excitations greater than 0.055879 ******************************************************************************* -------------------------- 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= 0.377234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1201375163 3.2691081130 2 0.3388011769 9.2192489966 3 0.3714941326 10.1088695740 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.326646639110095 @@ 2 2 -124.107982978425966 @@ 2 3 -124.075290022767533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1167 % Double Excitation Contribution (+/-): 0.1435 % / 0.7398 % ||T1||/||T2|| : 10.5929 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 | | 0.937141 | | 2 1 | 2 3 | 32 | | -0.316619 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.022625 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023525 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.019605 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.019202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199115 Printed all double excitations greater than 0.018797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7007 % Double Excitation Contribution (+/-): 1.8119 % / 6.4874 % ||T1||/||T2|| : 3.3240 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 | | 0.891994 | | 2 1 | 2 2 | 17 | | -0.264173 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.071558 | | 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.066604 | | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.068077 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.094375 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.115541 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.090127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.191521 Printed all double excitations greater than 0.057617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2777 % Double Excitation Contribution (+/-): 1.0686 % / 4.6536 % ||T1||/||T2|| : 4.0590 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 | | -0.877253 | | 1 2 | 3 1 | 48 | | -0.374295 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | -0.064868 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | 0.050600 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | -0.058623 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.052554 | | 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | 0.064536 | | 1 1 2 1 | 15 11 1 3 | 60 65 | (-) 5052 | 0.057691 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.053853 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.050629 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.061058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.194193 Printed all double excitations greater than 0.047843 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= 0.371494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120144 3.269273 2 0.338896 9.221836 3 0.371536 10.110002 Converged root to diff. -0.000042 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.075248411910536 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1173 % Double Excitation Contribution (+/-): 0.1434 % / 0.7393 % ||T1||/||T2|| : 10.5966 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 | | 0.937139 | | 2 1 | 2 3 | 32 | | -0.316635 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.022634 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023532 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.019573 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.019184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199115 Printed all double excitations greater than 0.018790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7524 % Double Excitation Contribution (+/-): 1.7949 % / 6.4527 % ||T1||/||T2|| : 3.3354 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 | | 0.892133 | | 2 1 | 2 2 | 17 | | -0.264235 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.071474 | | 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.066549 | | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.068072 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.093640 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.114867 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.089626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.191575 Printed all double excitations greater than 0.057437 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3104 % Double Excitation Contribution (+/-): 1.0587 % / 4.6309 % ||T1||/||T2|| : 4.0713 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 | | -0.877312 | | 1 2 | 3 1 | 48 | | -0.374160 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | -0.064757 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | 0.050468 | | 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | -0.058496 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.052378 | | 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | 0.064443 | | 1 1 2 1 | 15 11 1 3 | 60 65 | (-) 5052 | 0.057624 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.053236 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.050180 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.060613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.194227 Printed all double excitations greater than 0.047706 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= 0.338896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120189 3.270511 2 0.339403 9.235632 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= 0.339403 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120189 3.270511 2 0.339405 9.235672 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 -124.107379457887220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1229 % Double Excitation Contribution (+/-): 0.1421 % / 0.7349 % ||T1||/||T2|| : 10.6308 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 | | 0.937120 | | 2 1 | 2 3 | 32 | | -0.316760 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.022593 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023511 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.019395 | | 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.019021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199121 Printed all double excitations greater than 0.018731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0491 % Double Excitation Contribution (+/-): 1.7038 % / 6.2471 % ||T1||/||T2|| : 3.4025 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 | | 0.893169 | | 2 1 | 2 2 | 17 | | -0.264561 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.071077 | | 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.066267 | | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.068318 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.089632 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.110774 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.086047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.191884 Printed all double excitations greater than 0.056395 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120448 3.277552 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120448 3.277552 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 -124.326336336125564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1539 % Double Excitation Contribution (+/-): 0.1354 % / 0.7106 % ||T1||/||T2|| : 10.8254 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 | | 0.936994 | | 2 1 | 2 3 | 32 | | -0.317524 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.022436 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023425 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.018432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199152 Printed all double excitations greater than 0.018397 ******************************************************************************* -------------------------- 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= 0.408112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2120324013 5.7696951354 2 0.3740087337 10.1772953497 3 0.3933658671 10.7040297452 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.234751754119372 @@ 3 2 -124.072775421705487 @@ 3 3 -124.053418288252757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9655 % Double Excitation Contribution : 8.0345 % ||T1||/||T2|| : 3.3832 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 | | 0.908462 | | 3 1 | 2 3 | 32 | | -0.212659 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.076134 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.076703 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.063707 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.081658 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.065935 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.065531 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.072853 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.065531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.191797 Printed all double excitations greater than 0.056690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.4898 % Double Excitation Contribution : 25.5102 % ||T1||/||T2|| : 1.7088 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 | | 0.466542 | | 1 3 | 3 1 | 54 | | 0.187581 | | 3 1 | 1 2 | 16 | | -0.664927 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.162971 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.118245 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.142446 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.263949 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.102811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9144 Printed all single excitations greater than 0.172615 Printed all double excitations greater than 0.101015 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.0298 % Double Excitation Contribution : 18.9702 % ||T1||/||T2|| : 2.0667 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 | | 0.700654 | | 1 3 | 3 1 | 54 | | 0.288131 | | 3 1 | 1 2 | 16 | | 0.429377 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | 0.125830 | | 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | 0.101061 | | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.094681 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.122007 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.109155 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.088775 | | 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.135427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9200 Printed all single excitations greater than 0.180033 Printed all double excitations greater than 0.087109 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= 0.393366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212087 5.771183 2 0.374257 10.184051 3 0.393524 10.708326 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= 0.393524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212087 5.771168 2 0.374254 10.183980 3 0.393522 10.708281 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.053262063863940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9851 % Double Excitation Contribution : 8.0149 % ||T1||/||T2|| : 3.3877 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 | | 0.908558 | | 3 1 | 2 3 | 32 | | -0.212709 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.076017 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.076602 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.063387 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.081676 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.065972 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.065508 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.072553 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.065508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.191818 Printed all double excitations greater than 0.056621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.7308 % Double Excitation Contribution : 25.2692 % ||T1||/||T2|| : 1.7197 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 | | 0.470623 | | 1 3 | 3 1 | 54 | | 0.189113 | | 3 1 | 1 2 | 16 | | -0.663609 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.162600 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.118011 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.140638 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.261656 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.101669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9146 Printed all single excitations greater than 0.172894 Printed all double excitations greater than 0.100537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.1370 % Double Excitation Contribution : 18.8630 % ||T1||/||T2|| : 2.0740 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 | | 0.699159 | | 1 3 | 3 1 | 54 | | 0.287337 | | 3 1 | 1 2 | 16 | | 0.433124 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | 0.125066 | | 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | 0.100533 | | 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.093896 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.121379 | | 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.108400 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.088460 | | 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.133916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9197 Printed all single excitations greater than 0.180152 Printed all double excitations greater than 0.086863 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= 0.374254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212156 5.773062 2 0.374567 10.192487 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= 0.374567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212155 5.773033 2 0.374562 10.192354 Converged root to diff. 0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.072222043550113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0097 % Double Excitation Contribution : 7.9903 % ||T1||/||T2|| : 3.3934 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 | | 0.908677 | | 3 1 | 2 3 | 32 | | -0.212780 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.075870 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.076484 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.062976 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.081700 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.066010 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.065480 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.072172 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.065480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.191843 Printed all double excitations greater than 0.056534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.0263 % Double Excitation Contribution : 24.9737 % ||T1||/||T2|| : 1.7333 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 | | 0.475808 | | 1 3 | 3 1 | 54 | | 0.191001 | | 3 1 | 1 2 | 16 | | -0.661826 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.162429 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.117751 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.138289 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.258692 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.100181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9150 Printed all single excitations greater than 0.173235 Printed all double excitations greater than 0.099947 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.212155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212698 5.787816 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.212698 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212697 5.787775 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 -124.234087321048847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1938 % Double Excitation Contribution : 7.8062 % ||T1||/||T2|| : 3.4366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.909561 | | 3 1 | 2 3 | 32 | | -0.213479 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | -0.074751 | | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.075588 | | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.059936 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.081833 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.066220 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.065270 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.069328 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.065270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.192035 Printed all double excitations greater than 0.055879 ******************************************************************************* -------------------------- 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= 0.377234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1201375163 3.2691081130 2 0.3388011769 9.2192489966 3 0.3714941326 10.1088695740 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.326646639110095 @@ 3 2 -124.107982978425952 @@ 3 3 -124.075290022767518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1167 % Double Excitation Contribution (+/-): 0.1435 % / 0.7398 % ||T1||/||T2|| : 10.5929 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 | | 0.937141 | | 3 1 | 2 3 | 32 | | -0.316619 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.019605 | | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.022625 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023525 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.019202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199115 Printed all double excitations greater than 0.018797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7007 % Double Excitation Contribution (+/-): 1.8119 % / 6.4874 % ||T1||/||T2|| : 3.3240 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 | | 0.891994 | | 3 1 | 2 2 | 17 | | -0.264173 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.071558 | | 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.066604 | | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.068077 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.115541 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.094375 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.090127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.191521 Printed all double excitations greater than 0.057617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2777 % Double Excitation Contribution (+/-): 1.0686 % / 4.6536 % ||T1||/||T2|| : 4.0590 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 | | -0.877253 | | 1 3 | 3 1 | 54 | | -0.374295 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | 0.064536 | | 3 1 1 1 | 9 20 2 3 | 24 74 | (-) 5718 | 0.057691 | | 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | -0.058623 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.050629 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.052554 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | -0.064868 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.053853 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.061058 | | 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | -0.050600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.194193 Printed all double excitations greater than 0.047843 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= 0.371494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120144 3.269273 2 0.338896 9.221836 3 0.371536 10.110002 Converged root to diff. -0.000042 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.075248411910536 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1173 % Double Excitation Contribution (+/-): 0.1434 % / 0.7393 % ||T1||/||T2|| : 10.5966 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 | | 0.937139 | | 3 1 | 2 3 | 32 | | -0.316635 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.019573 | | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.022634 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023532 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.019184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199115 Printed all double excitations greater than 0.018790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7524 % Double Excitation Contribution (+/-): 1.7949 % / 6.4527 % ||T1||/||T2|| : 3.3354 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 | | 0.892133 | | 3 1 | 2 2 | 17 | | -0.264235 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.071474 | | 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.066549 | | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.068072 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.114867 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.093640 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.089626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.191575 Printed all double excitations greater than 0.057437 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3104 % Double Excitation Contribution (+/-): 1.0587 % / 4.6309 % ||T1||/||T2|| : 4.0713 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 | | -0.877312 | | 1 3 | 3 1 | 54 | | -0.374160 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | 0.064443 | | 3 1 1 1 | 9 20 2 3 | 24 74 | (-) 5718 | 0.057624 | | 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | -0.058496 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.050180 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.052378 | | 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | -0.064757 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.053236 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.060613 | | 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | -0.050468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.194227 Printed all double excitations greater than 0.047706 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= 0.338896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120189 3.270511 2 0.339403 9.235632 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= 0.339403 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120189 3.270511 2 0.339405 9.235672 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 -124.107379457887220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1229 % Double Excitation Contribution (+/-): 0.1421 % / 0.7349 % ||T1||/||T2|| : 10.6308 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 | | 0.937120 | | 3 1 | 2 3 | 32 | | -0.316760 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.019395 | | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.022593 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023511 | | 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.019021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199121 Printed all double excitations greater than 0.018731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0491 % Double Excitation Contribution (+/-): 1.7038 % / 6.2471 % ||T1||/||T2|| : 3.4025 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 | | 0.893169 | | 3 1 | 2 2 | 17 | | -0.264561 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.071077 | | 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.066267 | | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.068318 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.110774 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.089632 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.086047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.191884 Printed all double excitations greater than 0.056395 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120448 3.277552 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120448 3.277552 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 -124.326336336125550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1539 % Double Excitation Contribution (+/-): 0.1354 % / 0.7106 % ||T1||/||T2|| : 10.8254 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 | | 0.936994 | | 3 1 | 2 3 | 32 | | -0.317524 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.018432 | | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.022436 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199152 Printed all double excitations greater than 0.018397 ******************************************************************************* -------------------------- 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= 0.417406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2705180919 7.3611717336 2 0.2738484982 7.4517966998 3 0.3743793020 10.1873790256 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.176266063501217 @@ 4 2 -124.172935657171152 @@ 4 3 -124.072404853420196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4745 % Double Excitation Contribution : 17.5255 % ||T1||/||T2|| : 2.1693 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 | | 0.620101 | | 3 2 | 1 1 | 19 | | 0.620101 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.109379 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.116318 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.110874 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.116318 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.110874 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.098585 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.098585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9231 Printed all single excitations greater than 0.181631 Printed all double excitations greater than 0.083727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3066 % Double Excitation Contribution : 15.6934 % ||T1||/||T2|| : 2.3178 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 | | -0.627233 | | 3 2 | 1 1 | 19 | | 0.627233 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.110269 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.110269 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.110269 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.110269 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.099948 | | 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | -0.082831 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.099948 | | 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | 0.082831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9323 Printed all single excitations greater than 0.183637 Printed all double excitations greater than 0.079230 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5972 % Double Excitation Contribution : 93.4028 % ||T1||/||T2|| : 0.2658 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 | | 0.086399 | | 3 2 | 1 1 | 19 | | 0.086399 | | 4 1 | 1 3 | 13 | | -0.217238 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.874739 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.260303 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.260303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.051370 Printed all double excitations greater than 0.193290 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= 0.374379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271130 7.377827 2 0.274415 7.467220 3 0.375391 10.214901 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= 0.375391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271115 7.377410 2 0.274400 7.466816 3 0.375367 10.214267 Converged root to diff. 0.000023 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.071416739837801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7787 % Double Excitation Contribution : 17.2213 % ||T1||/||T2|| : 2.1924 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 | | 0.621333 | | 3 2 | 1 1 | 19 | | 0.621333 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.108621 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.114612 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.109097 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.114612 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.109097 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.097539 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.097539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9236 Printed all single excitations greater than 0.181966 Printed all double excitations greater than 0.082997 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6066 % Double Excitation Contribution : 15.3934 % ||T1||/||T2|| : 2.3444 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 | | -0.628443 | | 3 2 | 1 1 | 19 | | 0.628443 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.108379 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.108379 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.108379 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.108379 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.098932 | | 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | -0.082245 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.098932 | | 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | 0.082245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9327 Printed all single excitations greater than 0.183964 Printed all double excitations greater than 0.078469 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6556 % Double Excitation Contribution : 93.3444 % ||T1||/||T2|| : 0.2670 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 | | 0.086689 | | 3 2 | 1 1 | 19 | | 0.086689 | | 4 1 | 1 3 | 13 | | -0.218358 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.874534 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.260539 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.260539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.051597 Printed all double excitations greater than 0.193230 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= 0.274400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272411 7.412668 2 0.275612 7.499774 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= 0.275612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272395 7.412238 2 0.275596 7.499355 Converged root to diff. 0.000015 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.171187934339898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4206 % Double Excitation Contribution : 16.5794 % ||T1||/||T2|| : 2.2431 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 | | 0.623924 | | 3 2 | 1 1 | 19 | | 0.623924 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.107055 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.110978 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.105322 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.110978 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.105322 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.095277 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.095277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9247 Printed all single excitations greater than 0.182670 Printed all double excitations greater than 0.081436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2390 % Double Excitation Contribution : 14.7610 % ||T1||/||T2|| : 2.4030 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 | | -0.630967 | | 3 2 | 1 1 | 19 | | 0.630967 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.104375 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.104375 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.104375 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.104375 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.096719 | | 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | -0.080932 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.096719 | | 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | 0.080932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9336 Printed all single excitations greater than 0.184650 Printed all double excitations greater than 0.076840 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.272395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272434 7.413318 Converged root to diff. -0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.174349733681296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4385 % Double Excitation Contribution : 16.5615 % ||T1||/||T2|| : 2.2446 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 | | 0.623992 | | 3 2 | 1 1 | 19 | | 0.623992 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.107018 | | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.110869 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.105212 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.110869 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.105212 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.095237 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.095237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9247 Printed all single excitations greater than 0.182689 Printed all double excitations greater than 0.081392 ******************************************************************************* -------------------------- 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= 0.395573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2691795424 7.3247479484 2 0.2711806663 7.3792013002 3 0.3382353231 9.2038513298 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.177604613020577 @@ 4 2 -124.175603489102400 @@ 4 3 -124.108548832288932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2830 % Double Excitation Contribution (+/-): 1.5693 % / 4.1477 % ||T1||/||T2|| : 4.0610 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 | | 0.662611 | | 3 2 | 1 1 | 19 | | 0.662611 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.056234 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.051200 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.056234 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.051200 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.051925 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.052989 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.051925 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.052989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.194199 Printed all double excitations greater than 0.047820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1813 % Double Excitation Contribution (+/-): 1.6538 % / 5.1649 % ||T1||/||T2|| : 3.6967 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 | | -0.659479 | | 3 2 | 1 1 | 19 | | 0.659479 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.078929 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.060426 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.052382 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.060426 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.052382 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.052950 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.053312 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.052950 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.053312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.193061 Printed all double excitations greater than 0.052225 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.4043 % Double Excitation Contribution (+/-): 6.8849 % / 81.7107 % ||T1||/||T2|| : 0.3588 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 | | -0.230869 | | 3 2 | 1 1 | 19 | | 0.230869 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.228142 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.795881 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.257863 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.257863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.067541 Printed all double excitations greater than 0.188251 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= 0.338235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269791 7.341376 2 0.271904 7.398889 3 0.340002 9.251937 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= 0.340002 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269762 7.340609 2 0.271875 7.398093 3 0.339950 9.250499 Converged root to diff. 0.000053 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.106834554662143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4325 % Double Excitation Contribution (+/-): 1.5336 % / 4.0339 % ||T1||/||T2|| : 4.1184 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 | | 0.663243 | | 3 2 | 1 1 | 19 | | 0.663243 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.054863 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.049749 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.054863 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.049749 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.051198 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.052282 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.051198 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.052282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.194353 Printed all double excitations greater than 0.047191 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3608 % Double Excitation Contribution (+/-): 1.6133 % / 5.0259 % ||T1||/||T2|| : 3.7499 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 | | -0.660228 | | 3 2 | 1 1 | 19 | | 0.660228 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.077514 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.059146 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.059146 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.052165 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.052588 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.052165 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.052588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.193247 Printed all double excitations greater than 0.051533 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.3585 % Double Excitation Contribution (+/-): 6.7587 % / 81.8828 % ||T1||/||T2|| : 0.3580 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 | | -0.230478 | | 3 2 | 1 1 | 19 | | 0.230478 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.225906 | | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.797514 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.258605 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.258605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.067405 Printed all double excitations greater than 0.188299 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= 0.271875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270443 7.359122 2 0.272672 7.419778 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= 0.272672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270450 7.359330 2 0.272679 7.419983 Converged root to diff. -0.000008 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.174104791262394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5967 % Double Excitation Contribution (+/-): 1.4944 % / 3.9089 % ||T1||/||T2|| : 4.1842 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 | | 0.663931 | | 3 2 | 1 1 | 19 | | 0.663931 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.053360 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.048161 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.053360 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.048161 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.050407 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.051470 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.050407 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.051470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.194522 Printed all double excitations greater than 0.046490 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5570 % Double Excitation Contribution (+/-): 1.5699 % / 4.8731 % ||T1||/||T2|| : 3.8106 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 | | -0.661048 | | 3 2 | 1 1 | 19 | | 0.661048 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.076014 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.057728 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.057728 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.051350 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | 0.051702 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.051350 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.051702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.193450 Printed all double excitations greater than 0.050766 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.270450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.270450 7.359329 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.176333771839651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5996 % Double Excitation Contribution (+/-): 1.4938 % / 3.9067 % ||T1||/||T2|| : 4.1853 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 | | 0.663942 | | 3 2 | 1 1 | 19 | | 0.663942 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.053334 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.048142 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.053334 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.048142 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.050397 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.051448 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.050397 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.051448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.194525 Printed all double excitations greater than 0.046478 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0829740226 Total MP2 energy: -124.4187802806 Total CC2 energy: -124.4291091691 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2615189 | 7.11629 | 57396.761 | 91.51 | | ^1A1 | 2 | 0.2671401 | 7.26925 | 58630.484 | 89.34 | | ^1A1 | 3 | 0.3601032 | 9.79891 | 79033.509 | 95.36 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2516592 | 6.84800 | 55232.813 | 96.86 | | ^3A1 | 2 | 0.2584674 | 7.03326 | 56727.034 | 96.61 | | ^3A1 | 3 | 0.2695797 | 7.33564 | 59165.909 | 99.24 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2109818 | 5.74111 | 46305.141 | 95.52 | | ^1B1 | 2 | 0.3853398 | 10.48563 | 84572.309 | 92.20 | | ^1B1 | 3 | 0.4010244 | 10.91243 | 88014.686 | 92.24 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1103933 | 3.00396 | 24228.533 | 99.54 | | ^3B1 | 2 | 0.3450398 | 9.38901 | 75727.485 | 97.28 | | ^3B1 | 3 | 0.3729235 | 10.14776 | 81847.249 | 97.49 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2109818 | 5.74111 | 46305.141 | 95.52 | | ^1B2 | 2 | 0.3853398 | 10.48563 | 84572.309 | 92.20 | | ^1B2 | 3 | 0.4010244 | 10.91243 | 88014.686 | 92.24 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1103933 | 3.00396 | 24228.533 | 99.54 | | ^3B2 | 2 | 0.3450398 | 9.38901 | 75727.485 | 97.28 | | ^3B2 | 3 | 0.3729235 | 10.14776 | 81847.249 | 97.49 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2615196 | 7.11631 | 57396.926 | 89.62 | | ^1A2 | 2 | 0.2630777 | 7.15871 | 57738.873 | 90.30 | | ^1A2 | 3 | 0.5469850 | 14.88422 | 120049.339 | 89.78 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2584683 | 7.03328 | 56727.229 | 96.61 | | ^3A2 | 2 | 0.2626231 | 7.14634 | 57639.106 | 96.36 | | ^3A2 | 3 | 0.5478996 | 14.90911 | 120250.068 | 96.07 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1675902799 2 ^1A1 -124.1619690232 3 ^1A1 -124.0690060038 1 ^3A1 -124.1774499547 2 ^3A1 -124.1706417831 3 ^3A1 -124.1595294474 1 ^1B1 -124.2181274189 2 ^1B1 -124.0437693728 3 ^1B1 -124.0280847484 1 ^3B1 -124.3187158472 2 ^3B1 -124.0840693563 3 ^3B1 -124.0561856575 1 ^1B2 -124.2181274189 2 ^1B2 -124.0437693728 3 ^1B2 -124.0280847484 1 ^3B2 -124.3187158472 2 ^3B2 -124.0840693563 3 ^3B2 -124.0561856575 1 ^1A2 -124.1675895276 2 ^1A2 -124.1660315055 3 ^1A2 -123.8821241280 1 ^3A2 -124.1706408924 2 ^3A2 -124.1664860740 3 ^3A2 -123.8812095410 Total SCF energy: -124.0829740226 Total RSTAR energy: -124.4291091691 Total CCSD energy: -124.4306020997 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2891357 | 7.86778 | 63457.958 | 91.91 | | ^1A1 | 2 | 0.3115476 | 8.47764 | 68376.785 | 92.86 | | ^1A1 | 3 | 0.3727279 | 10.14244 | 81804.317 | 90.74 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2746195 | 7.47278 | 60272.019 | 98.93 | | ^3A1 | 2 | 0.2749879 | 7.48280 | 60352.874 | 98.96 | | ^3A1 | 3 | 0.2843876 | 7.73858 | 62415.856 | 97.37 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2147850 | 5.84460 | 47139.862 | 93.77 | | ^1B1 | 2 | 0.3906169 | 10.62923 | 85730.491 | 90.33 | | ^1B1 | 3 | 0.4081122 | 11.10530 | 89570.273 | 89.53 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1187492 | 3.23133 | 26062.435 | 99.38 | | ^3B1 | 2 | 0.3537019 | 9.62472 | 77628.600 | 97.14 | | ^3B1 | 3 | 0.3772340 | 10.26506 | 82793.298 | 97.67 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2147850 | 5.84460 | 47139.862 | 93.77 | | ^1B2 | 2 | 0.3906169 | 10.62923 | 85730.491 | 90.33 | | ^1B2 | 3 | 0.4081122 | 11.10530 | 89570.273 | 89.53 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1187492 | 3.23133 | 26062.435 | 99.38 | | ^3B2 | 2 | 0.3537019 | 9.62472 | 77628.600 | 97.14 | | ^3B2 | 3 | 0.3772340 | 10.26506 | 82793.298 | 97.67 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2891340 | 7.86774 | 63457.575 | 90.74 | | ^1A2 | 2 | 0.2919027 | 7.94308 | 64065.236 | 92.54 | | ^1A2 | 3 | 0.4174062 | 11.35820 | 91610.064 | 9.27 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2843884 | 7.73860 | 62416.040 | 97.37 | | ^3A2 | 2 | 0.2884384 | 7.84881 | 63304.907 | 96.71 | | ^3A2 | 3 | 0.3955727 | 10.76408 | 86818.167 | 9.13 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1414663671 2 ^1A1 -124.1190545428 3 ^1A1 -124.0578742049 1 ^3A1 -124.1559825736 2 ^3A1 -124.1556141718 3 ^3A1 -124.1462145306 1 ^1B1 -124.2158170809 2 ^1B1 -124.0399852358 3 ^1B1 -124.0224899051 1 ^3B1 -124.3118529070 2 ^3B1 -124.0769001704 3 ^3B1 -124.0533680716 1 ^1B2 -124.2158170809 2 ^1B2 -124.0399852358 3 ^1B2 -124.0224899051 1 ^3B2 -124.3118529070 2 ^3B2 -124.0769001704 3 ^3B2 -124.0533680716 1 ^1A2 -124.1414681128 2 ^1A2 -124.1386994034 3 ^1A2 -124.0131959313 1 ^3A2 -124.1462136923 2 ^3A2 -124.1421637176 3 ^3A2 -124.0350294215 Total SCF energy: -124.0829740226 Total RSTAR energy: -124.4306020997 Total CC3 energy: -124.4467841554 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2724325 | 7.41327 | 59792.024 | 85.97 | | ^1A1 | 2 | 0.2864212 | 7.79392 | 62862.188 | 84.27 | | ^1A1 | 3 | 0.3628265 | 9.87301 | 79631.204 | 87.03 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2633414 | 7.16588 | 57796.745 | 94.91 | | ^3A1 | 2 | 0.2704419 | 7.35910 | 59355.141 | 94.60 | | ^3A1 | 3 | 0.2705879 | 7.36307 | 59387.188 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2126968 | 5.78778 | 46681.559 | 92.19 | | ^1B1 | 2 | 0.3745621 | 10.19235 | 82206.881 | 75.03 | | ^1B1 | 3 | 0.3935221 | 10.70828 | 86368.115 | 81.14 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1204478 | 3.27755 | 26435.240 | 99.15 | | ^3B1 | 2 | 0.3394047 | 9.23567 | 74490.720 | 92.05 | | ^3B1 | 3 | 0.3715357 | 10.11000 | 81542.670 | 94.31 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2126968 | 5.78778 | 46681.559 | 92.19 | | ^1B2 | 2 | 0.3745621 | 10.19235 | 82206.881 | 75.03 | | ^1B2 | 3 | 0.3935221 | 10.70828 | 86368.115 | 81.14 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1204478 | 3.27755 | 26435.240 | 99.15 | | ^3B2 | 2 | 0.3394047 | 9.23567 | 74490.720 | 92.05 | | ^3B2 | 3 | 0.3715357 | 10.11000 | 81542.670 | 94.31 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2724344 | 7.41332 | 59792.444 | 83.44 | | ^1A2 | 2 | 0.2755962 | 7.49935 | 60486.378 | 85.24 | | ^1A2 | 3 | 0.3753674 | 10.21427 | 82383.624 | 6.66 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2704504 | 7.35933 | 59356.998 | 94.60 | | ^3A2 | 2 | 0.2726794 | 7.41998 | 59846.202 | 93.56 | | ^3A2 | 3 | 0.3399496 | 9.25050 | 74610.313 | 11.36 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1743516468 2 ^1A1 -124.1603629490 3 ^1A1 -124.0839576892 1 ^3A1 -124.1834428045 2 ^3A1 -124.1763422306 3 ^3A1 -124.1761962144 1 ^1B1 -124.2340873210 2 ^1B1 -124.0722220436 3 ^1B1 -124.0532620639 1 ^3B1 -124.3263363361 2 ^3B1 -124.1073794579 3 ^3B1 -124.0752484119 1 ^1B2 -124.2340873210 2 ^1B2 -124.0722220436 3 ^1B2 -124.0532620639 1 ^3B2 -124.3263363361 2 ^3B2 -124.1073794579 3 ^3B2 -124.0752484119 1 ^1A2 -124.1743497337 2 ^1A2 -124.1711879343 3 ^1A2 -124.0714167398 1 ^3A2 -124.1763337718 2 ^3A2 -124.1741047913 3 ^3A2 -124.1068345547 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 15051.756 1558.220 Date and time (Linux) : Wed Oct 9 16:53:35 2019 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 hours 10 minutes 53 seconds Total wall time used in DALTON: 25 minutes 59 seconds Date and time (Linux) : Wed Oct 9 16:53:35 2019 Host name : nazare078.cluster