************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 15:28:36 2019 Host name : nazare076.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.47694734 Isotope 1 5 : 0.00000000 0.00000000 -0.82305266 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- B 1 5.0000 27 15 [9s4p1d|3s2p1d] F 1 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.8230526603 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4769473397 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 : 0.687930 0.000000 Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 0.687930 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.298627 0.000000 1.000000 0.000000 IC 3.298627 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 153208.92 MHz ( 5.110499 cm-1) @ Nuclear repulsion energy : 34.615384615385 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B pz 6 5 B pz 9 6 B dxx 10 7 B dyy 13 8 B dzz 15 9 F s 16 10 F s 17 11 F s 18 12 F pz 21 13 F pz 24 14 F dxx 25 15 F dyy 28 16 F dzz 30 Symmetry B1 ( 2) 17 B px 4 18 B px 7 19 B dxz 12 20 F px 19 21 F px 22 22 F dxz 27 Symmetry B2 ( 3) 23 B py 5 24 B py 8 25 B dyz 14 26 F py 20 27 F py 23 28 F dyz 29 Symmetry A2 ( 4) 29 B dxy 11 30 F dxy 26 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.17726276 0.45055695 1.50289623 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.04 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 -26.393356 -7.861911 -1.777043 -0.734880 -0.313903 -0.104006 Huckel EWMO eigenvalues for symmetry : 2 -0.848259 -0.191641 Huckel EWMO eigenvalues for symmetry : 3 -0.848259 -0.191641 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:28:36 2019 Host name : nazare076.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -121.661200636 4.52D+00 -1.22D+02 5 1 1 0 Virial theorem: -V/T = 1.959075 @ MULPOP B -0.23; F 0.23; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -122.413000325 1.40D+00 -7.52D-01 5 1 1 0 Virial theorem: -V/T = 1.924495 @ MULPOP B -0.65; F 0.65; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -122.475321216 2.97D-01 -6.23D-02 5 1 1 0 Virial theorem: -V/T = 1.943994 @ MULPOP B -0.96; F 0.96; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -122.480752115 6.13D-02 -5.43D-03 5 1 1 0 Virial theorem: -V/T = 1.941491 @ MULPOP B -0.95; F 0.95; ----------------------------------------------------------------------------- @ 5 -122.481142114 1.38D-02 -3.90D-04 5 1 1 0 Virial theorem: -V/T = 1.941757 @ MULPOP B -0.97; F 0.97; ----------------------------------------------------------------------------- @ 6 -122.481174578 2.44D-03 -3.25D-05 5 1 1 0 Virial theorem: -V/T = 1.941692 @ MULPOP B -0.98; F 0.98; ----------------------------------------------------------------------------- @ 7 -122.481175621 4.06D-04 -1.04D-06 5 1 1 0 Virial theorem: -V/T = 1.941707 @ MULPOP B -0.98; F 0.98; ----------------------------------------------------------------------------- @ 8 -122.481175644 4.71D-05 -2.33D-08 5 1 1 0 Virial theorem: -V/T = 1.941704 @ MULPOP B -0.98; F 0.98; ----------------------------------------------------------------------------- @ 9 -122.481175645 3.54D-06 -2.50D-10 5 1 1 0 Virial theorem: -V/T = 1.941704 @ MULPOP B -0.98; F 0.98; ----------------------------------------------------------------------------- @ 10 -122.481175645 4.34D-07 -9.09D-13 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -122.481175644624 4.34D-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 -26.49516409 -7.78634276 -1.93953135 -0.98758709 -0.34309398 0.22812508 0.43677685 0.88121312 0.97307586 1.48517121 1.71628261 2.45909021 3.84250312 3.91167336 6.82823729 8.08793498 2 B1 -1.08465291 0.19648742 0.63864994 1.28463026 1.47181119 4.42683843 3 B2 -1.08465291 0.19648742 0.63864994 1.28463026 1.47181119 4.42683843 4 A2 0.88121312 3.84250312 E(LUMO) : 0.19648742 au (symmetry 2) - E(HOMO) : -0.34309398 au (symmetry 1) ------------------------------------------ gap : 0.53958140 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.033 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -122.481175644624 @ Nuclear repulsion: 34.615384615385 @ Electronic energy: -157.096560260008 @ Final gradient norm: 0.000000434432 Date and time (Linux) : Wed Oct 9 15:28:36 2019 Host name : nazare076.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 -0.0016 1.0016 0.0580 0.0141 0.0393 -0.0591 -0.0879 2 B :s -0.0044 0.0716 -0.8021 -0.7654 -0.5306 -0.2363 -0.7422 3 B :s 0.0016 -0.0442 0.4739 0.5058 -0.3653 1.2442 2.2309 4 B :pz -0.0028 0.0445 -0.5918 -0.7314 0.5412 0.2376 1.0121 5 B :pz 0.0015 -0.0217 0.2982 0.3872 -0.1021 1.0016 -1.1344 6 B :dxx 0.0007 -0.0002 0.0142 0.0092 -0.0087 -0.0854 -0.2581 7 B :dyy 0.0007 -0.0002 0.0142 0.0092 -0.0087 -0.0854 -0.2581 8 B :dzz -0.0000 0.0068 -0.0599 -0.0718 0.0384 0.0025 -0.2571 9 F :s 1.0018 -0.0070 -0.0105 -0.0199 0.0146 0.0124 0.0143 10 F :s 0.0122 0.0677 -1.0526 0.0642 0.2239 -0.1995 0.1039 11 F :s -0.0042 -0.0901 0.6716 0.7706 -0.1072 -0.7843 -0.5404 12 F :pz -0.0052 -0.0596 0.2497 1.0676 -0.0404 -0.1260 -0.0473 13 F :pz 0.0031 0.0418 -0.1941 -0.2746 0.0844 -0.1044 0.4853 14 F :dxx -0.0014 -0.0035 -0.0021 0.0036 -0.0064 0.0127 0.0050 15 F :dyy -0.0014 -0.0035 -0.0021 0.0036 -0.0064 0.0127 0.0050 16 F :dzz -0.0004 0.0087 -0.0206 -0.0199 0.0169 -0.0005 -0.0198 Orbital 8 9 10 11 12 13 14 1 B :s 0.0000 0.3081 0.9469 0.0491 -0.5993 -0.0000 1.2902 2 B :s -0.0000 1.5982 4.3691 -1.0737 -1.6945 -0.0000 5.5356 3 B :s 0.0000 -0.4335 -2.5610 -1.0243 1.6677 0.0000 -3.0585 4 B :pz -0.0000 -0.0171 -0.6989 0.4053 0.9009 -0.0000 3.3529 5 B :pz 0.0000 0.4280 -0.2913 -0.3788 -0.6200 0.0000 -1.5360 6 B :dxx -0.4936 -0.4414 -0.1838 0.5468 -0.5176 0.1439 -0.3175 7 B :dyy 0.4936 -0.4414 -0.1838 0.5468 -0.5176 -0.1439 -0.3175 8 B :dzz 0.0000 0.4992 -1.0271 0.7863 0.2076 0.0000 0.4619 9 F :s 0.0000 0.0250 -0.0940 -0.2225 -0.8018 0.0000 -0.3475 10 F :s 0.0000 0.2805 -0.5551 -1.0434 -2.9916 0.0000 -1.3851 11 F :s -0.0000 -1.3638 1.1011 0.9197 4.0519 0.0000 -2.1039 12 F :pz -0.0000 -0.4208 -0.6851 -0.7968 0.5644 -0.0000 0.8983 13 F :pz 0.0000 0.2858 2.2966 0.8101 -1.5899 0.0000 -0.3284 14 F :dxx -0.0249 -0.0117 -0.0381 -0.0728 -0.0392 -0.5136 -0.2363 15 F :dyy 0.0249 -0.0117 -0.0381 -0.0728 -0.0392 0.5136 -0.2363 16 F :dzz -0.0000 0.0235 0.0250 0.0024 -0.3539 -0.0000 0.4426 Orbital 15 1 B :s 4.9131 2 B :s 15.7526 3 B :s -9.1197 4 B :pz 5.6016 5 B :pz -2.8454 6 B :dxx -0.4105 7 B :dyy -0.4105 8 B :dzz 0.0559 9 F :s 0.0582 10 F :s -0.0559 11 F :s -7.9180 12 F :pz 0.9873 13 F :pz 2.4697 14 F :dxx 0.3131 15 F :dyy 0.3131 16 F :dzz -0.3523 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :px -0.4936 -0.1359 1.7429 1.6935 1.3196 1.9824 2 B :px 0.2438 -1.0272 -1.3459 -0.2192 -0.7236 -0.8758 3 B :dxz -0.1051 -0.0451 -0.3381 1.2526 1.2017 0.8041 4 F :px -0.9611 0.3025 -0.3207 0.6924 -1.1332 -0.0005 5 F :px 0.2665 0.2032 -0.1640 -2.8125 0.0139 -1.3980 6 F :dxz 0.0560 -0.0126 -0.0394 -0.0684 -0.0205 1.1627 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :py -0.4936 -0.1359 1.7429 1.6935 1.3196 1.9824 2 B :py 0.2438 -1.0272 -1.3459 -0.2192 -0.7236 -0.8758 3 B :dyz -0.1051 -0.0451 -0.3381 1.2526 1.2017 0.8041 4 F :py -0.9611 0.3025 -0.3207 0.6924 -1.1332 -0.0005 5 F :py 0.2665 0.2032 -0.1640 -2.8125 0.0139 -1.3980 6 F :dyz 0.0560 -0.0126 -0.0394 -0.0684 -0.0205 1.1627 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 B :dxy -0.9872 -0.2878 2 F :dxy -0.0498 1.0271 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 15:28:36 2019 Host name : nazare076.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster MP2 energy : -122.7153980486885700 Iter. 1: Coupled cluster CC2 energy : -122.7153142557982193 Iter. 2: Coupled cluster CC2 energy : -122.7164971822906239 Iter. 3: Coupled cluster CC2 energy : -122.7166376248108151 Iter. 4: Coupled cluster CC2 energy : -122.7166144025450905 Iter. 5: Coupled cluster CC2 energy : -122.7166132482288958 Iter. 6: Coupled cluster CC2 energy : -122.7166138421591199 Iter. 7: Coupled cluster CC2 energy : -122.7166138733021512 Iter. 8: Coupled cluster CC2 energy : -122.7166138614810791 Iter. 9: Coupled cluster CC2 energy : -122.7166138616038324 CC2 energy converged to within 0.10D-07 is -122.716613861604 Final 2-norm of the CC vector function: 3.20984221D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -122.4811756446 Total MP2 energy: -122.7153980487 Total CC2 energy: -122.7166138616 +--------------------------------------------+ ! 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: 3902 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3395803418 9.2404511514 2 0.5402765975 14.7016740742 3 0.7987172006 21.7342006199 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.377033519785655 @@ 1 2 -122.176337264104689 @@ 1 3 -121.917896661028990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9265 % Double Excitation Contribution : 2.0735 % ||T1||/||T2|| : 6.8722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.988264 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.054256 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.088694 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.033742 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.039150 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.039151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.197916 Printed all double excitations greater than 0.028799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6766 % Double Excitation Contribution : 1.3234 % ||T1||/||T2|| : 8.6349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.988313 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.058026 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.038882 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.023412 | | 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.027488 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.038883 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.023412 | | 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.027488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198672 Printed all double excitations greater than 0.023008 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1636 % Double Excitation Contribution : 3.8364 % ||T1||/||T2|| : 5.0066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | -0.965108 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | 0.056242 | | 1 1 1 1 | 4 1 4 4 | 37 34 | 700 | 0.039616 | | 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | -0.051485 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.054229 | | 2 1 2 1 | 4 1 1 4 | 59 34 | 1745 | -0.052595 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.054229 | | 3 1 3 1 | 4 1 1 4 | 64 34 | 2050 | -0.052595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.196126 Printed all double excitations greater than 0.039174 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3141083343 8.5473225693 2 0.4315221997 11.7423163712 3 0.7698310411 20.9481682358 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.402505527261454 @@ 1 2 -122.285091661901518 @@ 1 3 -121.946782820514571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5799 % Double Excitation Contribution (+/-): 0.0813 % / 0.3388 % ||T1||/||T2|| : 15.3953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.992153 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.032401 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.023161 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.018966 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.018966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199579 Printed all double excitations greater than 0.012964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.8385 % Double Excitation Contribution (+/-): 0.0287 % / 0.1328 % ||T1||/||T2|| : 24.8661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.993890 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.012151 | | 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.009698 | | 1 1 1 1 | 5 2 5 5 | 49 46 | (-) 1222 | -0.008952 | | 1 1 1 1 | 6 2 5 5 | 50 46 | (-) 1271 | 0.008067 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.012454 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.012454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199838 Printed all double excitations greater than 0.008037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7180 % Double Excitation Contribution (+/-): 0.4676 % / 0.8144 % ||T1||/||T2|| : 8.7751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.975069 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | 0.025133 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | -0.024227 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | -0.026771 | | 2 1 2 1 | 4 1 1 4 | 59 34 | (-) 1745 | 0.026041 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | -0.024227 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | -0.026771 | | 3 1 3 1 | 4 1 1 4 | 64 34 | (-) 2050 | 0.026041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198714 Printed all double excitations greater than 0.022645 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3122478472 8.4966961387 2 0.6381250928 17.3642670746 3 0.7732757077 21.0419023816 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.404366014409504 @@ 2 2 -122.078488768789867 @@ 2 3 -121.943338153936054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6726 % Double Excitation Contribution : 2.3274 % ||T1||/||T2|| : 6.4781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.986936 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.058047 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.096391 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.050795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.197659 Printed all double excitations greater than 0.030512 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0311 % Double Excitation Contribution : 1.9689 % ||T1||/||T2|| : 7.0563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.985466 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.038618 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.075435 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.046695 | | 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.035309 | | 4 3 1 1 | 2 2 3 4 | 6 17 | 2796 | -0.035309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198021 Printed all double excitations greater than 0.028063 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9220 % Double Excitation Contribution : 4.0780 % ||T1||/||T2|| : 4.8499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | -0.961987 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.052257 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.067248 | | 2 1 1 1 | 1 6 2 3 | 6 28 | 1032 | -0.042074 | | 2 1 1 1 | 3 6 2 3 | 8 28 | 1034 | -0.054318 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.059010 | | 2 1 1 1 | 1 6 3 3 | 11 28 | 1037 | -0.040819 | | 2 1 1 1 | 3 6 3 3 | 13 28 | 1039 | -0.053287 | | 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | -0.047639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.195880 Printed all double excitations greater than 0.040388 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2378632154 6.4725873437 2 0.5456202908 14.8470833663 3 0.7636688220 20.7804857239 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.478750646201547 @@ 2 2 -122.170993570781022 @@ 2 3 -121.952945039629299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7366 % Double Excitation Contribution (+/-): 0.0430 % / 0.2204 % ||T1||/||T2|| : 19.4607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.970889 | | 2 1 | 2 5 | 22 | | -0.228465 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.011173 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.025312 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.013527 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.010882 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.012140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199736 Printed all double excitations greater than 0.010264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7739 % Double Excitation Contribution (+/-): 0.0492 % / 0.1769 % ||T1||/||T2|| : 21.0083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.224022 | | 2 1 | 2 5 | 22 | | 0.972469 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.009632 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.014558 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.012140 | | 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.011158 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.010695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9983 Printed all single excitations greater than 0.199774 Printed all double excitations greater than 0.009509 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5209 % Double Excitation Contribution (+/-): 0.4966 % / 0.9825 % ||T1||/||T2|| : 8.1613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.965951 | | 2 1 | 2 4 | 17 | | -0.200136 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.026058 | | 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.027306 | | 2 1 1 1 | 3 6 2 3 | 8 28 | (+) 1034 | 0.027397 | | 2 1 1 1 | 3 6 2 3 | 8 28 | (-) 1034 | -0.026739 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.025711 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.029272 | | 2 1 1 1 | 3 6 3 3 | 13 28 | (-) 1039 | -0.026513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024324 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3122478472 8.4966961387 2 0.6381250928 17.3642670746 3 0.7732757077 21.0419023816 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.404366014409504 @@ 3 2 -122.078488768789882 @@ 3 3 -121.943338153936054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6726 % Double Excitation Contribution : 2.3274 % ||T1||/||T2|| : 6.4781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.986936 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.058047 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.096391 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.050795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.197659 Printed all double excitations greater than 0.030512 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0311 % Double Excitation Contribution : 1.9689 % ||T1||/||T2|| : 7.0563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.985466 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.038618 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.075435 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.046695 | | 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.035309 | | 4 2 1 1 | 2 2 3 4 | 6 17 | 2796 | -0.035309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198021 Printed all double excitations greater than 0.028063 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9220 % Double Excitation Contribution : 4.0780 % ||T1||/||T2|| : 4.8499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | -0.961987 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.052257 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.059010 | | 3 1 1 1 | 1 6 2 3 | 6 28 | 1032 | -0.040819 | | 3 1 1 1 | 3 6 2 3 | 8 28 | 1034 | -0.053287 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.067248 | | 3 1 1 1 | 1 6 3 3 | 11 28 | 1037 | -0.042074 | | 3 1 1 1 | 3 6 3 3 | 13 28 | 1039 | -0.054318 | | 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | -0.047639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.195880 Printed all double excitations greater than 0.040388 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2378632154 6.4725873437 2 0.5456202908 14.8470833663 3 0.7636688220 20.7804857239 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.478750646201547 @@ 3 2 -122.170993570781022 @@ 3 3 -121.952945039629299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7366 % Double Excitation Contribution (+/-): 0.0430 % / 0.2204 % ||T1||/||T2|| : 19.4607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.970889 | | 3 1 | 2 5 | 22 | | -0.228465 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.011173 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.025312 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.013527 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.012140 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.010882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199736 Printed all double excitations greater than 0.010264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7739 % Double Excitation Contribution (+/-): 0.0492 % / 0.1769 % ||T1||/||T2|| : 21.0083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.224022 | | 3 1 | 2 5 | 22 | | 0.972469 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.009632 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.014558 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.012140 | | 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.011158 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.010695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9983 Printed all single excitations greater than 0.199774 Printed all double excitations greater than 0.009509 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5209 % Double Excitation Contribution (+/-): 0.4966 % / 0.9825 % ||T1||/||T2|| : 8.1613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.965951 | | 3 1 | 2 4 | 17 | | -0.200136 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.026058 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.029272 | | 3 1 1 1 | 3 6 2 3 | 8 28 | (-) 1034 | -0.026513 | | 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.027306 | | 3 1 1 1 | 3 6 3 3 | 13 28 | (+) 1039 | 0.027397 | | 3 1 1 1 | 3 6 3 3 | 13 28 | (-) 1039 | -0.026739 | | 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.025711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024324 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.801 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8720435669 23.7295125462 2 0.9033381664 24.5810819183 3 0.9037698089 24.5928275079 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -121.844570294723610 @@ 4 2 -121.813275695173658 @@ 4 3 -121.812844052683872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.7295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0809 % Double Excitation Contribution : 8.9191 % ||T1||/||T2|| : 3.1956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | 0.938768 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.260185 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.065741 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.065743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.190873 Printed all double excitations greater than 0.059730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2964 % Double Excitation Contribution : 3.7036 % ||T1||/||T2|| : 5.0991 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 | 16 | | 0.667895 | | 3 2 | 1 1 | 11 | | 0.668603 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.059784 | | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.044590 | | 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | 0.038901 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.040391 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.040349 | | 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.038945 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.044548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.196261 Printed all double excitations greater than 0.038489 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5750 % Double Excitation Contribution : 3.4250 % ||T1||/||T2|| : 5.3101 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 | 16 | | 0.680208 | | 3 2 | 1 1 | 11 | | -0.680037 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.039367 | | 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | 0.039365 | | 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.039367 | | 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.039376 | | 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | -0.039359 | | 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.039377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.196545 Printed all double excitations greater than 0.037014 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8222281071 22.3739649308 2 0.8947579100 24.3476012644 3 0.9013330830 24.5265208215 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -121.894385754495630 @@ 4 2 -121.821855951587111 @@ 4 3 -121.815280778647747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7649 % Double Excitation Contribution (+/-): 0.0572 % / 0.1779 % ||T1||/||T2|| : 20.5977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | 0.951955 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | -0.012880 | | 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | -0.013982 | | 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | 0.013609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.199765 Printed all double excitations greater than 0.009698 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9253 % Double Excitation Contribution (+/-): 0.3097 % / 0.7650 % ||T1||/||T2|| : 9.5941 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 | 16 | | 0.651558 | | 3 2 | 1 1 | 11 | | 0.651607 | | 4 1 | 1 5 | 9 | | -0.305861 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 3 | 17 11 | (-) 397 | 0.004465 | | 3 2 1 1 | 3 1 4 3 | 18 11 | (-) 398 | 0.004405 | | 3 2 1 1 | 5 1 4 3 | 20 11 | (-) 400 | -0.005497 | | 3 2 1 1 | 1 2 3 4 | 11 17 | (-) 619 | -0.004465 | | 3 2 1 1 | 1 3 3 4 | 11 18 | (-) 657 | -0.004405 | | 3 2 1 1 | 1 5 3 4 | 11 20 | (-) 733 | 0.005497 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.011059 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.011053 | | 4 2 2 1 | 1 1 1 5 | 26 21 | (-) 786 | 0.006456 | | 1 2 3 1 | 1 1 1 3 | 28 11 | (-) 408 | -0.004499 | | 1 2 3 1 | 6 1 1 3 | 33 11 | (-) 413 | -0.005873 | | 1 2 3 1 | 10 1 1 3 | 37 11 | (-) 417 | -0.004960 | | 1 2 3 1 | 11 1 1 3 | 38 11 | (-) 418 | 0.006711 | | 1 2 3 1 | 2 1 1 5 | 29 21 | (-) 789 | -0.006014 | | 1 2 3 1 | 10 1 1 5 | 37 21 | (-) 797 | -0.012052 | | 1 2 3 1 | 10 2 1 5 | 37 22 | (-) 835 | 0.008007 | | 3 1 1 2 | 1 1 3 1 | 11 26 | (-) 961 | 0.004959 | | 3 1 1 2 | 1 1 5 1 | 21 26 | (-) 971 | 0.012052 | | 3 1 1 2 | 2 1 5 1 | 22 26 | (-) 972 | -0.008007 | | 3 1 1 2 | 1 2 3 1 | 11 27 | (-) 999 | -0.006711 | | 3 1 1 2 | 1 3 5 1 | 21 28 | (-) 1047 | -0.006455 | | 3 1 1 2 | 1 5 3 1 | 11 30 | (-) 1113 | -0.004499 | | 3 1 1 2 | 1 6 5 1 | 21 31 | (-) 1161 | 0.006014 | | 3 1 1 2 | 1 10 3 1 | 11 35 | (-) 1303 | -0.005873 | | 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | 0.004489 | | 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | 0.004824 | | 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | -0.004605 | | 4 1 1 1 | 2 2 2 4 | 4 35 | (+) 2128 | -0.010722 | | 4 1 1 1 | 2 2 2 4 | 4 35 | (-) 2128 | 0.011640 | | 4 1 1 1 | 1 2 4 4 | 7 35 | (+) 2131 | -0.009808 | | 4 1 1 1 | 1 2 4 4 | 7 35 | (-) 2131 | 0.010480 | | 4 1 1 1 | 2 2 4 4 | 8 35 | (+) 2132 | -0.009335 | | 4 1 1 1 | 2 2 4 4 | 8 35 | (-) 2132 | 0.010707 | | 4 1 1 1 | 1 2 5 4 | 9 35 | (+) 2133 | -0.007916 | | 4 1 1 1 | 1 2 5 4 | 9 35 | (-) 2133 | 0.007984 | | 4 1 1 1 | 1 3 1 4 | 1 36 | (+) 2145 | -0.004272 | | 4 1 1 1 | 1 3 1 4 | 1 36 | (-) 2145 | 0.007163 | | 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.017926 | | 4 1 1 1 | 1 3 4 4 | 7 36 | (-) 2151 | -0.010330 | | 4 1 1 1 | 2 3 4 4 | 8 36 | (-) 2152 | 0.013390 | | 4 1 1 1 | 1 3 5 4 | 9 36 | (-) 2153 | -0.015307 | | 4 1 1 1 | 1 6 1 4 | 1 39 | (+) 2205 | 0.005794 | | 4 1 1 1 | 1 6 1 4 | 1 39 | (-) 2205 | -0.006752 | | 4 1 1 1 | 1 6 2 4 | 3 39 | (+) 2207 | -0.004645 | | 4 1 1 1 | 1 7 1 5 | 1 51 | (+) 2445 | -0.006066 | | 4 1 1 1 | 1 7 1 5 | 1 51 | (-) 2445 | 0.005792 | | 4 1 1 1 | 1 7 2 5 | 3 51 | (-) 2447 | -0.004824 | | 4 1 1 1 | 2 7 2 5 | 4 51 | (+) 2448 | 0.006530 | | 4 1 1 1 | 2 7 2 5 | 4 51 | (-) 2448 | -0.005234 | | 4 1 1 1 | 1 7 5 5 | 9 51 | (+) 2453 | -0.010722 | | 4 1 1 1 | 1 7 5 5 | 9 51 | (-) 2453 | 0.011640 | | 4 1 1 1 | 1 8 1 5 | 1 52 | (+) 2465 | 0.011782 | | 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | -0.018412 | | 4 1 1 1 | 2 8 1 5 | 2 52 | (-) 2466 | 0.005921 | | 4 1 1 1 | 1 8 2 5 | 3 52 | (+) 2467 | 0.007109 | | 4 1 1 1 | 1 8 2 5 | 3 52 | (-) 2467 | -0.005675 | | 4 1 1 1 | 2 8 2 5 | 4 52 | (+) 2468 | -0.004205 | | 4 1 1 1 | 2 8 2 5 | 4 52 | (-) 2468 | 0.005134 | | 4 1 1 1 | 2 8 3 5 | 6 52 | (+) 2470 | -0.004272 | | 4 1 1 1 | 2 8 3 5 | 6 52 | (-) 2470 | 0.007163 | | 4 1 1 1 | 2 11 3 5 | 6 55 | (+) 2530 | 0.005793 | | 4 1 1 1 | 2 11 3 5 | 6 55 | (-) 2530 | -0.006752 | | 4 1 1 1 | 2 11 4 5 | 8 55 | (+) 2532 | -0.004645 | | 3 1 2 1 | 3 1 1 4 | 13 34 | (+) 2117 | 0.005084 | | 3 1 2 1 | 3 1 1 4 | 13 34 | (-) 2117 | -0.006077 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.010259 | | 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.007606 | | 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.015871 | | 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.006960 | | 3 1 2 1 | 2 3 1 4 | 12 36 | (-) 2156 | -0.008755 | | 3 1 2 1 | 3 3 1 4 | 13 36 | (+) 2157 | -0.011641 | | 3 1 2 1 | 3 3 1 4 | 13 36 | (-) 2157 | 0.011862 | | 3 1 2 1 | 4 3 1 4 | 14 36 | (+) 2158 | 0.015157 | | 3 1 2 1 | 4 3 1 4 | 14 36 | (-) 2158 | -0.013873 | | 3 1 2 1 | 2 7 1 5 | 12 51 | (+) 2456 | -0.009807 | | 3 1 2 1 | 2 7 1 5 | 12 51 | (-) 2456 | 0.010479 | | 3 1 2 1 | 3 7 1 5 | 13 51 | (+) 2457 | -0.009334 | | 3 1 2 1 | 3 7 1 5 | 13 51 | (-) 2457 | 0.010706 | | 3 1 2 1 | 4 7 1 5 | 14 51 | (+) 2458 | -0.007915 | | 3 1 2 1 | 4 7 1 5 | 14 51 | (-) 2458 | 0.007984 | | 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.015871 | | 3 1 2 1 | 2 8 1 5 | 12 52 | (-) 2476 | -0.008754 | | 3 1 2 1 | 3 8 1 5 | 13 52 | (-) 2477 | 0.011860 | | 3 1 2 1 | 4 8 1 5 | 14 52 | (-) 2478 | -0.013872 | | 2 1 3 1 | 1 1 1 4 | 16 34 | (+) 2120 | -0.006067 | | 2 1 3 1 | 1 1 1 4 | 16 34 | (-) 2120 | 0.005792 | | 2 1 3 1 | 3 1 1 4 | 18 34 | (-) 2122 | -0.004824 | | 2 1 3 1 | 4 1 1 4 | 19 34 | (+) 2123 | 0.006530 | | 2 1 3 1 | 4 1 1 4 | 19 34 | (-) 2123 | -0.005234 | | 2 1 3 1 | 1 2 1 4 | 16 35 | (+) 2140 | 0.011783 | | 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | -0.018414 | | 2 1 3 1 | 2 2 1 4 | 17 35 | (-) 2141 | -0.005922 | | 2 1 3 1 | 3 2 1 4 | 18 35 | (+) 2142 | 0.007110 | | 2 1 3 1 | 3 2 1 4 | 18 35 | (-) 2142 | -0.005675 | | 2 1 3 1 | 4 2 1 4 | 19 35 | (+) 2143 | -0.004205 | | 2 1 3 1 | 4 2 1 4 | 19 35 | (-) 2143 | 0.005134 | | 2 1 3 1 | 3 6 1 5 | 18 50 | (+) 2442 | 0.005083 | | 2 1 3 1 | 3 6 1 5 | 18 50 | (-) 2442 | -0.006076 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.010256 | | 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.007604 | | 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.017926 | | 2 1 3 1 | 2 8 1 5 | 17 52 | (-) 2481 | -0.010329 | | 2 1 3 1 | 3 8 1 5 | 18 52 | (-) 2482 | 0.013388 | | 2 1 3 1 | 4 8 1 5 | 19 52 | (-) 2483 | -0.015306 | | 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.006960 | | 4 2 1 2 | 1 4 1 1 | 1 59 | (+) 2605 | 0.011640 | | 4 3 1 3 | 2 2 3 1 | 6 62 | (+) 2670 | -0.015155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198922 Printed all double excitations greater than 0.004147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3890 % Double Excitation Contribution (+/-): 0.3681 % / 1.2429 % ||T1||/||T2|| : 7.8150 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 | 16 | | 0.686115 | | 3 2 | 1 1 | 11 | | -0.686036 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.060646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.198382 Printed all double excitations greater than 0.025385 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -122.7166138616038324 Iter. 1: Coupled cluster CCSD energy : -122.7245521409598439 Iter. 2: Coupled cluster CCSD energy : -122.7287960038633940 Iter. 3: Coupled cluster CCSD energy : -122.7286521922822828 Iter. 4: Coupled cluster CCSD energy : -122.7286474013671835 Iter. 5: Coupled cluster CCSD energy : -122.7286477705822278 Iter. 6: Coupled cluster CCSD energy : -122.7286449543870077 Iter. 7: Coupled cluster CCSD energy : -122.7286450515407239 Iter. 8: Coupled cluster CCSD energy : -122.7286450825436930 Iter. 9: Coupled cluster CCSD energy : -122.7286450813871568 CCSD energy converged to within 0.10D-07 is -122.728645081387 Final 2-norm of the CC vector function: 6.21554297D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -122.4811756446 Total RSTAR energy: -122.7166138616 Total CCSD energy: -122.7286450814 +--------------------------------------------+ ! 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: 3902 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 0.3381171395 9.2006353905 2 0.5353406630 14.5673604636 3 0.7259904211 19.7552042804 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.390527941903514 @@ 1 2 -122.193304418407124 @@ 1 3 -122.002654660319706 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3005 % Double Excitation Contribution : 3.6995 % ||T1||/||T2|| : 5.1021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.980020 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.062232 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.126710 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.060850 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.049252 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.049252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.196266 Printed all double excitations greater than 0.038468 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7278 % Double Excitation Contribution : 3.2722 % ||T1||/||T2|| : 5.4369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.978465 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.097642 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.069952 | | 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.053764 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.069952 | | 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.053764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.196701 Printed all double excitations greater than 0.036179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.0345 % Double Excitation Contribution : 93.9655 % ||T1||/||T2|| : 0.2534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.108194 | | 1 1 | 4 5 | 48 | | 0.141324 | | 2 2 | 1 1 | 56 | | -0.114257 | | 3 3 | 1 1 | 61 | | -0.114321 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.555019 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.376348 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.555328 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.376563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.049131 Printed all double excitations greater than 0.193872 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 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 0.3148672077 8.5679725635 2 0.4354218348 11.8484308408 3 0.7752780922 21.0963900371 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.413777873699033 @@ 1 2 -122.293223246564509 @@ 1 3 -121.953366989163911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2655 % Double Excitation Contribution (+/-): 0.0886 % / 0.6460 % ||T1||/||T2|| : 11.6250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.990834 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.048995 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.033310 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.024697 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.024697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.199264 Printed all double excitations greater than 0.017141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6384 % Double Excitation Contribution (+/-): 0.0318 % / 0.3298 % ||T1||/||T2|| : 16.5989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.993012 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.022000 | | 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.015027 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.025006 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.025006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199638 Printed all double excitations greater than 0.012027 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6714 % Double Excitation Contribution (+/-): 0.4201 % / 0.9085 % ||T1||/||T2|| : 8.6179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.973008 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | 0.030011 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | 0.035187 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | -0.023335 | | 2 1 2 1 | 4 1 1 4 | 59 34 | (-) 1745 | 0.025194 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | -0.023335 | | 3 1 3 1 | 4 1 1 4 | 64 34 | (-) 2050 | 0.025194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198667 Printed all double excitations greater than 0.023053 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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 0.3084221740 8.3925942753 2 0.6303293976 17.1521354172 3 0.7808158015 21.2470787731 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.420222907398454 @@ 2 2 -122.098315683777244 @@ 2 3 -121.947829279842168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3043 % Double Excitation Contribution : 4.6957 % ||T1||/||T2|| : 4.5051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.974900 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.075573 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.149545 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.078879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.195248 Printed all double excitations greater than 0.043339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8546 % Double Excitation Contribution : 7.1454 % ||T1||/||T2|| : 3.6049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.958619 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.059076 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.179467 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.118800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.192722 Printed all double excitations greater than 0.053462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0603 % Double Excitation Contribution : 13.9397 % ||T1||/||T2|| : 2.4847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | -0.905490 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.279780 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.135842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.185537 Printed all double excitations greater than 0.074672 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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 0.2406644497 6.5488128072 2 0.5477873922 14.9060531956 3 0.7633930549 20.7729817195 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.487980631659141 @@ 2 2 -122.180857689148709 @@ 2 3 -121.965252026509305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5092 % Double Excitation Contribution (+/-): 0.0444 % / 0.4463 % ||T1||/||T2|| : 14.2394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.970775 | | 2 1 | 2 5 | 22 | | -0.223917 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.018057 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.040984 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022521 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.015927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199509 Printed all double excitations greater than 0.014011 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4675 % Double Excitation Contribution (+/-): 0.0615 % / 0.4710 % ||T1||/||T2|| : 13.6677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.216112 | | 2 1 | 2 5 | 22 | | 0.972768 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.018755 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.032486 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.024439 | | 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.019920 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.016697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.199467 Printed all double excitations greater than 0.014594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.2217 % Double Excitation Contribution (+/-): 0.3652 % / 25.4132 % ||T1||/||T2|| : 1.6968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.816668 | | 2 1 | 2 4 | 17 | | -0.182016 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.454737 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.169496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.172304 Printed all double excitations greater than 0.101545 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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 0.3084221740 8.3925942753 2 0.6303293976 17.1521354172 3 0.7808158015 21.2470787731 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.420222907398454 @@ 3 2 -122.098315683777244 @@ 3 3 -121.947829279842168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3043 % Double Excitation Contribution : 4.6957 % ||T1||/||T2|| : 4.5051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.974900 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.075573 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.149545 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.078879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.195248 Printed all double excitations greater than 0.043339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8546 % Double Excitation Contribution : 7.1454 % ||T1||/||T2|| : 3.6049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.958619 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.059076 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.179467 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.118800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.192722 Printed all double excitations greater than 0.053462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0603 % Double Excitation Contribution : 13.9397 % ||T1||/||T2|| : 2.4847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | -0.905490 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.279780 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.135842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.185537 Printed all double excitations greater than 0.074672 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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 0.2406644497 6.5488128072 2 0.5477873922 14.9060531956 3 0.7633930549 20.7729817195 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.487980631659141 @@ 3 2 -122.180857689148709 @@ 3 3 -121.965252026509305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5092 % Double Excitation Contribution (+/-): 0.0444 % / 0.4463 % ||T1||/||T2|| : 14.2394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.970775 | | 3 1 | 2 5 | 22 | | -0.223917 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.018057 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.040984 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022521 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.015927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199509 Printed all double excitations greater than 0.014011 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4675 % Double Excitation Contribution (+/-): 0.0615 % / 0.4710 % ||T1||/||T2|| : 13.6677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.216112 | | 3 1 | 2 5 | 22 | | 0.972768 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.018755 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.032486 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.024439 | | 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.019920 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.016697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.199467 Printed all double excitations greater than 0.014594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.2217 % Double Excitation Contribution (+/-): 0.3652 % / 25.4132 % ||T1||/||T2|| : 1.6968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.816668 | | 3 1 | 2 4 | 17 | | -0.182016 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.454737 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.169496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.172304 Printed all double excitations greater than 0.101545 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 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 0.6789882547 18.4762102733 2 0.8783240571 23.9004133799 3 0.8877996583 24.1582576029 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.049656826666691 @@ 4 2 -121.850321024239094 @@ 4 3 -121.840845423109187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.2787 % Double Excitation Contribution : 88.7213 % ||T1||/||T2|| : 0.3565 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 | 16 | | 0.093075 | | 3 2 | 1 1 | 11 | | 0.093075 | | 4 1 | 1 5 | 9 | | -0.306979 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.830920 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.305336 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.305336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.067168 Printed all double excitations greater than 0.188384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.5798 % Double Excitation Contribution : 62.4202 % ||T1||/||T2|| : 0.7759 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 | 16 | | 0.429465 | | 3 2 | 1 1 | 11 | | -0.429465 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.549315 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.549315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.122605 Printed all double excitations greater than 0.158013 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.6106 % Double Excitation Contribution : 21.3894 % ||T1||/||T2|| : 1.9171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | 0.850769 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.342866 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.111131 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.111131 | | 3 2 1 1 | 2 2 5 5 | 22 22 | 820 | -0.193182 | | 4 1 1 1 | 1 7 3 3 | 5 29 | 2009 | 0.108932 | | 4 1 1 1 | 2 7 4 3 | 8 29 | 2012 | -0.100522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.177325 Printed all double excitations greater than 0.092497 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 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 0.6704591989 18.2441228597 2 0.8242056642 22.4277769967 3 0.8779242721 23.8895346760 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.058185882438877 @@ 4 2 -121.904439417182985 @@ 4 3 -121.850720809265482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.5998 % Double Excitation Contribution (+/-): 0.2607 % / 92.1395 % ||T1||/||T2|| : 0.2868 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 | 16 | | -0.190069 | | 3 2 | 1 1 | 11 | | 0.190070 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.864991 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.285301 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.285301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.055135 Printed all double excitations greater than 0.192250 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5053 % Double Excitation Contribution (+/-): 0.0753 % / 0.4194 % ||T1||/||T2|| : 14.1826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | 0.954502 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | -0.024685 | | 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | -0.027397 | | 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | 0.024234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.199505 Printed all double excitations greater than 0.014067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8792 % Double Excitation Contribution (+/-): 0.3143 % / 14.8065 % ||T1||/||T2|| : 2.3693 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 | 16 | | 0.614722 | | 3 2 | 1 1 | 11 | | 0.614722 | | 4 1 | 1 5 | 9 | | -0.254464 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.262251 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.262251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.184260 Printed all double excitations greater than 0.077771 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -122.7286450813871568 Iter. 1: Coupled cluster CC3 energy : -122.7322423360613470 Iter. 2: Coupled cluster CC3 energy : -122.7322658371209059 Iter. 3: Coupled cluster CC3 energy : -122.7323979083424916 Iter. 4: Coupled cluster CC3 energy : -122.7324068005465989 Iter. 5: Coupled cluster CC3 energy : -122.7324046732012164 Iter. 6: Coupled cluster CC3 energy : -122.7324044300517727 Iter. 7: Coupled cluster CC3 energy : -122.7324044554676306 Iter. 8: Coupled cluster CC3 energy : -122.7324044495888700 CC3 energy converged to within 0.10D-07 is -122.732404449589 Final 2-norm of the CC vector function: 5.85434510D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -122.4811756446 Total RSTAR energy: -122.7286450814 Total CC3 energy: -122.7324044496 +--------------------------------------------+ ! 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: 3902 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= 0.725990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3373625138 9.1801009811 2 0.5338744185 14.5274619221 3 0.6452098744 17.5570537882 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.395041935788669 @@ 1 2 -122.198530031074995 @@ 1 3 -122.087194575195696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8062 % Double Excitation Contribution : 4.1938 % ||T1||/||T2|| : 4.7796 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.977524 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.070892 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.133385 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.062186 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.053419 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.053419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.195761 Printed all double excitations greater than 0.040958 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2840 % Double Excitation Contribution : 3.7160 % ||T1||/||T2|| : 5.0903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.976449 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.098755 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.080347 | | 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.055874 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.080346 | | 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.055874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.196249 Printed all double excitations greater than 0.038554 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.9031 % Double Excitation Contribution : 87.0969 % ||T1||/||T2|| : 0.3849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 47 | | 0.327393 | | 2 2 | 1 1 | 56 | | -0.100749 | | 3 3 | 1 1 | 61 | | 0.100754 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.535780 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.374931 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.535773 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.374930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.071842 Printed all double excitations greater than 0.186651 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= 0.645210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337416 9.181566 2 0.533929 14.528945 3 0.646029 17.579354 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= 0.646029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337416 9.181556 2 0.533929 14.528936 3 0.646022 17.579166 Converged root to diff. 0.000007 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -122.086381976199618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8193 % Double Excitation Contribution : 4.1807 % ||T1||/||T2|| : 4.7874 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.977591 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.070634 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.133206 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.062175 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.053321 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.053321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.195775 Printed all double excitations greater than 0.040894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2961 % Double Excitation Contribution : 3.7039 % ||T1||/||T2|| : 5.0988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.976510 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.098712 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.080099 | | 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.055829 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.080099 | | 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.055829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.196261 Printed all double excitations greater than 0.038491 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.9887 % Double Excitation Contribution : 87.0113 % ||T1||/||T2|| : 0.3864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 47 | | 0.328546 | | 2 2 | 1 1 | 56 | | -0.100987 | | 3 3 | 1 1 | 61 | | 0.100986 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.535143 | | 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.375305 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.535141 | | 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.375304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.072080 Printed all double excitations greater than 0.186560 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= 0.533929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337486 9.183466 2 0.534000 14.530883 Converged root to diff. -0.000072 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -122.198404303514067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8363 % Double Excitation Contribution : 4.1637 % ||T1||/||T2|| : 4.7976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.977678 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.070301 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.132973 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.062150 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.053198 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.053198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.195792 Printed all double excitations greater than 0.040810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3148 % Double Excitation Contribution : 3.6852 % ||T1||/||T2|| : 5.1123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.976601 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.098738 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.079560 | | 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.055776 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.079560 | | 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.055776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.196280 Printed all double excitations greater than 0.038394 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.337486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337599 9.186532 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.337599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337599 9.186531 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -122.394805638380717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8632 % Double Excitation Contribution : 4.1368 % ||T1||/||T2|| : 4.8139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.977815 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.069778 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.132599 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.062107 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.053001 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.053001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.195820 Printed all double excitations greater than 0.040678 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 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= 0.775278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3142969480 8.5524550070 2 0.4361049994 11.8670206945 3 0.7794367738 21.2095535186 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.418107501627162 @@ 1 2 -122.296299450190162 @@ 1 3 -121.952967675810854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1829 % Double Excitation Contribution (+/-): 0.0989 % / 0.7182 % ||T1||/||T2|| : 11.0176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.990268 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.051407 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.034141 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.026716 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.026716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.018079 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5974 % Double Excitation Contribution (+/-): 0.0358 % / 0.3668 % ||T1||/||T2|| : 15.7290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.992856 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.023809 | | 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.015260 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.026332 | | 1 2 2 1 | 2 2 1 5 | 27 22 | (-) 2518 | 0.012784 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.026332 | | 1 3 3 1 | 2 2 1 5 | 29 22 | (-) 3314 | 0.012784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199597 Printed all double excitations greater than 0.012690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2137 % Double Excitation Contribution (+/-): 0.5793 % / 1.2070 % ||T1||/||T2|| : 7.4149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.969839 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | 0.039024 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | 0.044917 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | -0.028868 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | -0.028868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198206 Printed all double excitations greater than 0.026731 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= 0.779437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314296 8.552425 2 0.436105 11.867031 3 0.779451 21.209952 Converged root to diff. -0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -121.952953035819036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1829 % Double Excitation Contribution (+/-): 0.0989 % / 0.7182 % ||T1||/||T2|| : 11.0176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.990268 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.051407 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.034141 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.026716 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.026716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.018079 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5974 % Double Excitation Contribution (+/-): 0.0358 % / 0.3668 % ||T1||/||T2|| : 15.7290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.992856 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.023809 | | 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.015260 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.026332 | | 1 2 2 1 | 2 2 1 5 | 27 22 | (-) 2518 | 0.012784 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.026332 | | 1 3 3 1 | 2 2 1 5 | 29 22 | (-) 3314 | 0.012784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199597 Printed all double excitations greater than 0.012690 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2137 % Double Excitation Contribution (+/-): 0.5793 % / 1.2070 % ||T1||/||T2|| : 7.4149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.969839 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | 0.039024 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | 0.044917 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | -0.028868 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | -0.028868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198206 Printed all double excitations greater than 0.026731 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= 0.436105 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314498 8.557928 2 0.436119 11.867390 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -122.296285882798585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1904 % Double Excitation Contribution (+/-): 0.0980 % / 0.7116 % ||T1||/||T2|| : 11.0686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.990326 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.051165 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.034079 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.026546 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.026546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199189 Printed all double excitations greater than 0.017996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6007 % Double Excitation Contribution (+/-): 0.0354 % / 0.3639 % ||T1||/||T2|| : 15.7938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.992869 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.023637 | | 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.015244 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.026257 | | 1 2 2 1 | 2 2 1 5 | 27 22 | (-) 2518 | 0.012706 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.026257 | | 1 3 3 1 | 2 2 1 5 | 29 22 | (-) 3314 | 0.012706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199600 Printed all double excitations greater than 0.012638 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.314498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314561 8.559640 Converged root to diff. -0.000063 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -122.417843459485766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1925 % Double Excitation Contribution (+/-): 0.0977 % / 0.7097 % ||T1||/||T2|| : 11.0835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.990338 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.051093 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.034062 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.026500 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.026500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199191 Printed all double excitations greater than 0.017972 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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= 0.780816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3077309565 8.3737852917 2 0.6276857953 17.0801993399 3 0.7450896789 20.2749215233 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.424673493048729 @@ 2 2 -122.104718654258761 @@ 2 3 -121.987314770692620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8474 % Double Excitation Contribution : 5.1526 % ||T1||/||T2|| : 4.2904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.972573 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.084962 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.155259 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.079945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.194779 Printed all double excitations greater than 0.045399 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5542 % Double Excitation Contribution : 8.4458 % ||T1||/||T2|| : 3.2925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.952000 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.082322 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.197596 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.125378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.191368 Printed all double excitations greater than 0.058123 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4957 % Double Excitation Contribution : 96.5043 % ||T1||/||T2|| : 0.1903 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 | 26 | | -0.125258 | | 2 1 | 1 4 | 16 | | 0.097227 | | 2 1 | 1 5 | 21 | | 0.055367 | | 2 1 | 2 5 | 22 | | 0.039896 | | 2 1 | 4 5 | 24 | | 0.061276 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.876072 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.400865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.037394 Printed all double excitations greater than 0.196473 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= 0.745090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307750 8.374316 2 0.627731 17.081418 3 0.745641 20.289924 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= 0.745641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307750 8.374308 2 0.627730 17.081401 3 0.745633 20.289697 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -121.986771795456491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8526 % Double Excitation Contribution : 5.1474 % ||T1||/||T2|| : 4.2927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.972600 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.084834 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.155200 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.079936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.194785 Printed all double excitations greater than 0.045376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5668 % Double Excitation Contribution : 8.4332 % ||T1||/||T2|| : 3.2951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.952063 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.081900 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.197495 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.125353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.191381 Printed all double excitations greater than 0.058080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5303 % Double Excitation Contribution : 96.4697 % ||T1||/||T2|| : 0.1913 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 | 26 | | -0.125639 | | 2 1 | 1 4 | 16 | | 0.098608 | | 2 1 | 1 5 | 21 | | 0.055363 | | 2 1 | 2 5 | 22 | | 0.039389 | | 2 1 | 4 5 | 24 | | 0.061296 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.875653 | | 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.401257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.037578 Printed all double excitations greater than 0.196438 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= 0.627730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307811 8.375958 2 0.627868 17.085163 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= 0.627868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307811 8.375957 2 0.627868 17.085159 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -122.104536406453718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8703 % Double Excitation Contribution : 5.1297 % ||T1||/||T2|| : 4.3005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.972691 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.084436 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.154990 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.079910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.194803 Printed all double excitations greater than 0.045298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6254 % Double Excitation Contribution : 8.3746 % ||T1||/||T2|| : 3.3077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.952364 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.080700 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.196745 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.125096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.191442 Printed all double excitations greater than 0.057878 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.307811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307960 8.380009 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.307960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307960 8.380007 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -122.424444834931862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9103 % Double Excitation Contribution : 5.0897 % ||T1||/||T2|| : 4.3183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.972898 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.083525 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.154526 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.079855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.194844 Printed all double excitations greater than 0.045121 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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= 0.763393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2407367387 6.5507798900 2 0.5466941753 14.8763052507 3 0.7204622460 19.6047749834 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.491667710896081 @@ 2 2 -122.185710274244215 @@ 2 3 -122.011942203636252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4644 % Double Excitation Contribution (+/-): 0.0486 % / 0.4871 % ||T1||/||T2|| : 13.6269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.970436 | | 2 1 | 2 5 | 22 | | -0.224369 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.020293 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.042315 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022950 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.017247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199464 Printed all double excitations greater than 0.014638 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3960 % Double Excitation Contribution (+/-): 0.0712 % / 0.5328 % ||T1||/||T2|| : 12.8283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.218040 | | 2 1 | 2 5 | 22 | | 0.972007 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.019973 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.035745 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.025051 | | 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.020458 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.018316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199395 Printed all double excitations greater than 0.015543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.1773 % Double Excitation Contribution (+/-): 0.2562 % / 88.5665 % ||T1||/||T2|| : 0.3547 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 | 26 | | 0.220469 | | 2 1 | 1 4 | 16 | | 0.228079 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.876136 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.300067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.066865 Printed all double excitations greater than 0.188492 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= 0.720462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240744 6.550981 2 0.546714 14.876849 3 0.721143 19.623294 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= 0.721143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240744 6.550978 2 0.546714 14.876841 3 0.721133 19.623033 Converged root to diff. 0.000010 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -122.011271218207810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4645 % Double Excitation Contribution (+/-): 0.0486 % / 0.4869 % ||T1||/||T2|| : 13.6287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.970440 | | 2 1 | 2 5 | 22 | | -0.224356 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.020262 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.042313 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022949 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.017248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199464 Printed all double excitations greater than 0.014636 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3962 % Double Excitation Contribution (+/-): 0.0712 % / 0.5326 % ||T1||/||T2|| : 12.8308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.217988 | | 2 1 | 2 5 | 22 | | 0.972020 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.019971 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.035720 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.025052 | | 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.020454 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.018315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199395 Printed all double excitations greater than 0.015540 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.3428 % Double Excitation Contribution (+/-): 0.2561 % / 88.4012 % ||T1||/||T2|| : 0.3577 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 | 26 | | 0.221109 | | 2 1 | 1 4 | 16 | | 0.230904 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.875097 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.300344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.067358 Printed all double excitations greater than 0.188316 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= 0.546714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240806 6.552672 2 0.546831 14.880018 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= 0.546831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240806 6.552671 2 0.546831 14.880016 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -122.185573888525653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4668 % Double Excitation Contribution (+/-): 0.0483 % / 0.4849 % ||T1||/||T2|| : 13.6583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.970457 | | 2 1 | 2 5 | 22 | | -0.224337 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.020175 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.042237 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022943 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.017184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199466 Printed all double excitations greater than 0.014604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4000 % Double Excitation Contribution (+/-): 0.0705 % / 0.5295 % ||T1||/||T2|| : 12.8712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.217869 | | 2 1 | 2 5 | 22 | | 0.972065 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.019891 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.035610 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.025018 | | 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.020440 | | 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.018220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199399 Printed all double excitations greater than 0.015492 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240897 6.555149 Converged root to diff. -0.000091 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -122.491507142288370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4702 % Double Excitation Contribution (+/-): 0.0480 % / 0.4818 % ||T1||/||T2|| : 13.7021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.970489 | | 2 1 | 2 5 | 22 | | -0.224279 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.020012 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.042126 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022930 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.017093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199469 Printed all double excitations greater than 0.014558 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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= 0.780816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3077309565 8.3737852917 2 0.6276857953 17.0801993399 3 0.7450896789 20.2749215233 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.424673493048729 @@ 3 2 -122.104718654258761 @@ 3 3 -121.987314770692635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8474 % Double Excitation Contribution : 5.1526 % ||T1||/||T2|| : 4.2904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.972573 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.084962 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.155259 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.079945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.194779 Printed all double excitations greater than 0.045399 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5542 % Double Excitation Contribution : 8.4458 % ||T1||/||T2|| : 3.2925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.952000 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.082322 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.197596 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.125378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.191368 Printed all double excitations greater than 0.058123 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4957 % Double Excitation Contribution : 96.5043 % ||T1||/||T2|| : 0.1903 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 | 28 | | -0.125258 | | 3 1 | 1 4 | 16 | | 0.097227 | | 3 1 | 1 5 | 21 | | 0.055367 | | 3 1 | 2 5 | 22 | | 0.039896 | | 3 1 | 4 5 | 24 | | 0.061276 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.876072 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.400865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.037394 Printed all double excitations greater than 0.196473 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= 0.745090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307750 8.374316 2 0.627731 17.081418 3 0.745641 20.289924 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= 0.745641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307750 8.374308 2 0.627730 17.081401 3 0.745633 20.289697 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -121.986771795456491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8526 % Double Excitation Contribution : 5.1474 % ||T1||/||T2|| : 4.2927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.972600 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.084834 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.155200 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.079936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.194785 Printed all double excitations greater than 0.045376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5668 % Double Excitation Contribution : 8.4332 % ||T1||/||T2|| : 3.2951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.952063 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.081900 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.197495 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.125353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.191381 Printed all double excitations greater than 0.058080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5303 % Double Excitation Contribution : 96.4697 % ||T1||/||T2|| : 0.1913 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 | 28 | | -0.125639 | | 3 1 | 1 4 | 16 | | 0.098608 | | 3 1 | 1 5 | 21 | | 0.055363 | | 3 1 | 2 5 | 22 | | 0.039389 | | 3 1 | 4 5 | 24 | | 0.061296 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.875653 | | 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.401257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.037578 Printed all double excitations greater than 0.196438 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= 0.627730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307811 8.375958 2 0.627868 17.085163 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= 0.627868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307811 8.375957 2 0.627868 17.085159 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -122.104536406453704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8703 % Double Excitation Contribution : 5.1297 % ||T1||/||T2|| : 4.3005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.972691 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.084436 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.154990 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.079910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.194803 Printed all double excitations greater than 0.045298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6254 % Double Excitation Contribution : 8.3746 % ||T1||/||T2|| : 3.3077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.952364 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.080700 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.196745 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.125096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.191442 Printed all double excitations greater than 0.057878 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.307811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307960 8.380009 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.307960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307960 8.380007 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -122.424444834931862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9103 % Double Excitation Contribution : 5.0897 % ||T1||/||T2|| : 4.3183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.972898 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.083525 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.154526 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.079855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.194844 Printed all double excitations greater than 0.045121 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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= 0.763393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2407367387 6.5507798900 2 0.5466941753 14.8763052507 3 0.7204622460 19.6047749834 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.491667710896081 @@ 3 2 -122.185710274244201 @@ 3 3 -122.011942203636252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4644 % Double Excitation Contribution (+/-): 0.0486 % / 0.4871 % ||T1||/||T2|| : 13.6269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.970436 | | 3 1 | 2 5 | 22 | | -0.224369 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.020293 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.042315 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022950 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199464 Printed all double excitations greater than 0.014638 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3960 % Double Excitation Contribution (+/-): 0.0712 % / 0.5328 % ||T1||/||T2|| : 12.8283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.218040 | | 3 1 | 2 5 | 22 | | 0.972007 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.019973 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.035745 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.025051 | | 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.020458 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.018316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199395 Printed all double excitations greater than 0.015543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.1773 % Double Excitation Contribution (+/-): 0.2562 % / 88.5665 % ||T1||/||T2|| : 0.3547 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 | 28 | | 0.220469 | | 3 1 | 1 4 | 16 | | 0.228079 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.876136 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.300067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.066865 Printed all double excitations greater than 0.188492 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= 0.720462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240744 6.550981 2 0.546714 14.876849 3 0.721143 19.623294 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= 0.721143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240744 6.550978 2 0.546714 14.876841 3 0.721133 19.623033 Converged root to diff. 0.000010 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -122.011271218207824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4645 % Double Excitation Contribution (+/-): 0.0486 % / 0.4869 % ||T1||/||T2|| : 13.6287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.970440 | | 3 1 | 2 5 | 22 | | -0.224356 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.020262 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.042313 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022949 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199464 Printed all double excitations greater than 0.014636 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3962 % Double Excitation Contribution (+/-): 0.0712 % / 0.5326 % ||T1||/||T2|| : 12.8308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.217988 | | 3 1 | 2 5 | 22 | | 0.972020 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.019971 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.035720 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.025052 | | 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.020454 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.018315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199395 Printed all double excitations greater than 0.015540 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.3428 % Double Excitation Contribution (+/-): 0.2561 % / 88.4012 % ||T1||/||T2|| : 0.3577 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 | 28 | | 0.221109 | | 3 1 | 1 4 | 16 | | 0.230904 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.875097 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.300344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.067358 Printed all double excitations greater than 0.188316 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= 0.546714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240806 6.552672 2 0.546831 14.880018 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= 0.546831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240806 6.552671 2 0.546831 14.880016 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -122.185573888525653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4668 % Double Excitation Contribution (+/-): 0.0483 % / 0.4849 % ||T1||/||T2|| : 13.6583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.970457 | | 3 1 | 2 5 | 22 | | -0.224337 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.020175 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.042237 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022943 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199466 Printed all double excitations greater than 0.014604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4000 % Double Excitation Contribution (+/-): 0.0705 % / 0.5295 % ||T1||/||T2|| : 12.8712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.217869 | | 3 1 | 2 5 | 22 | | 0.972065 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.019891 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.035610 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.025018 | | 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.020440 | | 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.018220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.199399 Printed all double excitations greater than 0.015492 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240897 6.555149 Converged root to diff. -0.000091 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -122.491507142288370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4702 % Double Excitation Contribution (+/-): 0.0480 % / 0.4818 % ||T1||/||T2|| : 13.7021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.970489 | | 3 1 | 2 5 | 22 | | -0.224279 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.020012 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.042126 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022930 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199469 Printed all double excitations greater than 0.014558 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 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= 0.887800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6434210396 17.5083771169 2 0.8595067022 23.3883671041 3 0.8788572460 23.9149221867 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.088983410003323 @@ 4 2 -121.872897747407578 @@ 4 3 -121.853547203584128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0573 % Double Excitation Contribution : 91.9427 % ||T1||/||T2|| : 0.2960 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 | 16 | | 0.079801 | | 3 2 | 1 1 | 11 | | 0.079801 | | 4 1 | 1 5 | 9 | | -0.258585 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.855082 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.297723 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.297723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.056771 Printed all double excitations greater than 0.191774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.2856 % Double Excitation Contribution : 83.7144 % ||T1||/||T2|| : 0.4411 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 | 16 | | 0.284088 | | 3 2 | 1 1 | 11 | | -0.284088 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.640792 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.640792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.080711 Printed all double excitations greater than 0.182991 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.3658 % Double Excitation Contribution : 31.6342 % ||T1||/||T2|| : 1.4701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | 0.823384 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.383080 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.202797 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.202797 | | 3 2 1 1 | 2 2 5 5 | 22 22 | 820 | -0.227073 | | 4 1 1 1 | 1 7 3 3 | 5 29 | 2009 | 0.116811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.165367 Printed all double excitations greater than 0.112489 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= 0.878857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.643526 17.511225 2 0.859559 23.389803 3 0.878892 23.915869 Converged root to diff. -0.000035 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -121.853512417523604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0648 % Double Excitation Contribution : 91.9352 % ||T1||/||T2|| : 0.2962 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 | 16 | | 0.079813 | | 3 2 | 1 1 | 11 | | 0.079813 | | 4 1 | 1 5 | 9 | | -0.258723 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.855008 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.297768 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.297768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.056797 Printed all double excitations greater than 0.191766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.2900 % Double Excitation Contribution : 83.7100 % ||T1||/||T2|| : 0.4411 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 | 16 | | 0.284128 | | 3 2 | 1 1 | 11 | | -0.284128 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.640778 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.640778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.080722 Printed all double excitations greater than 0.182986 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.3602 % Double Excitation Contribution : 31.6398 % ||T1||/||T2|| : 1.4699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | 0.823349 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.383199 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.202751 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.202751 | | 3 2 1 1 | 2 2 5 5 | 22 22 | 820 | -0.227073 | | 4 1 1 1 | 1 7 3 3 | 5 29 | 2009 | 0.116813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.165360 Printed all double excitations greater than 0.112499 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= 0.859559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.643749 17.517300 2 0.859672 23.392853 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= 0.859672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.643748 17.517265 2 0.859671 23.392836 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -121.872733502512162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0783 % Double Excitation Contribution : 91.9217 % ||T1||/||T2|| : 0.2964 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 | 16 | | 0.079874 | | 3 2 | 1 1 | 11 | | 0.079874 | | 4 1 | 1 5 | 9 | | -0.258946 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.854851 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.297888 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.297888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.056845 Printed all double excitations greater than 0.191752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.3800 % Double Excitation Contribution : 83.6200 % ||T1||/||T2|| : 0.4426 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 | 16 | | 0.284905 | | 3 2 | 1 1 | 11 | | -0.284905 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.640419 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.640419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.080944 Printed all double excitations greater than 0.182888 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.643748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.646042 17.579705 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.646042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.646020 17.579094 Converged root to diff. 0.000022 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -122.086384627944128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2521 % Double Excitation Contribution : 91.7479 % ||T1||/||T2|| : 0.2999 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 | 16 | | 0.080491 | | 3 2 | 1 1 | 11 | | 0.080491 | | 4 1 | 1 5 | 9 | | -0.261879 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.853010 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.299124 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.299124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.057453 Printed all double excitations greater than 0.191570 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 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= 0.877924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6315365323 17.1849832227 2 0.8236463337 22.4125568404 3 0.8650648513 23.5396120365 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.100867917300633 @@ 4 2 -121.908758115853004 @@ 4 3 -121.867339598242822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.4216 % Double Excitation Contribution (+/-): 0.3043 % / 94.2741 % ||T1||/||T2|| : 0.2394 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 | 16 | | -0.160412 | | 3 2 | 1 1 | 11 | | 0.160412 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.881374 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.278206 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.278206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.046569 Printed all double excitations greater than 0.194503 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4327 % Double Excitation Contribution (+/-): 0.0898 % / 0.4775 % ||T1||/||T2|| : 13.2391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | 0.958532 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | -0.026719 | | 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | -0.028314 | | 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | 0.024613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.199432 Printed all double excitations greater than 0.015064 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.7744 % Double Excitation Contribution (+/-): 0.4070 % / 36.8186 % ||T1||/||T2|| : 1.2986 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 | 16 | | 0.537125 | | 3 2 | 1 1 | 11 | | 0.537125 | | 4 1 | 1 5 | 9 | | -0.190190 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.421688 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.421688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.158461 Printed all double excitations greater than 0.122026 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= 0.865065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.631698 17.189365 2 0.823650 22.412656 3 0.865123 23.541206 Converged root to diff. -0.000059 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -121.867281033918033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.4257 % Double Excitation Contribution (+/-): 0.3041 % / 94.2702 % ||T1||/||T2|| : 0.2395 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 | 16 | | -0.160475 | | 3 2 | 1 1 | 11 | | 0.160475 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.881302 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.278291 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.278291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.046586 Printed all double excitations greater than 0.194499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4328 % Double Excitation Contribution (+/-): 0.0898 % / 0.4775 % ||T1||/||T2|| : 13.2398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | 0.958514 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | -0.026718 | | 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | -0.028311 | | 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | 0.024613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.199432 Printed all double excitations greater than 0.015063 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.8577 % Double Excitation Contribution (+/-): 0.4065 % / 36.7358 % ||T1||/||T2|| : 1.3009 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 | 16 | | 0.537453 | | 3 2 | 1 1 | 11 | | 0.537453 | | 4 1 | 1 5 | 9 | | -0.190410 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.421201 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.421201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.158566 Printed all double excitations greater than 0.121889 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= 0.823650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.632214 17.203405 2 0.823671 22.413221 Converged root to diff. -0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -121.908733696658913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.4447 % Double Excitation Contribution (+/-): 0.3035 % / 94.2518 % ||T1||/||T2|| : 0.2400 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 | 16 | | -0.160756 | | 3 2 | 1 1 | 11 | | 0.160756 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.881022 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.278583 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.278583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.046668 Printed all double excitations greater than 0.194479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4335 % Double Excitation Contribution (+/-): 0.0896 % / 0.4769 % ||T1||/||T2|| : 13.2486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | 0.958505 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | -0.026700 | | 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | -0.028305 | | 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | 0.024611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.199433 Printed all double excitations greater than 0.015053 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.632214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.634401 17.262932 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.634401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.634379 17.262329 Converged root to diff. 0.000022 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -122.098025527272299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5267 % Double Excitation Contribution (+/-): 0.3009 % / 94.1724 % ||T1||/||T2|| : 0.2419 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 | 16 | | -0.161957 | | 3 2 | 1 1 | 11 | | 0.161957 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.879896 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.279704 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.279704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.047018 Printed all double excitations greater than 0.194395 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -122.4811756446 Total MP2 energy: -122.7153980487 Total CC2 energy: -122.7166138616 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3395803 | 9.24045 | 74529.270 | 97.93 | | ^1A1 | 2 | 0.5402766 | 14.70167 | 118577.006 | 98.68 | | ^1A1 | 3 | 0.7987172 | 21.73420 | 175298.162 | 96.16 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3141083 | 8.54732 | 68938.810 | 99.58 | | ^3A1 | 2 | 0.4315222 | 11.74232 | 94708.175 | 99.84 | | ^3A1 | 3 | 0.7698310 | 20.94817 | 168958.382 | 98.72 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3122478 | 8.49670 | 68530.481 | 97.67 | | ^1B1 | 2 | 0.6381251 | 17.36427 | 140052.268 | 98.03 | | ^1B1 | 3 | 0.7732757 | 21.04190 | 169714.399 | 95.92 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2378632 | 6.47259 | 52204.941 | 99.74 | | ^3B1 | 2 | 0.5456203 | 14.84708 | 119749.811 | 99.77 | | ^3B1 | 3 | 0.7636688 | 20.78049 | 167605.932 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3122478 | 8.49670 | 68530.481 | 97.67 | | ^1B2 | 2 | 0.6381251 | 17.36427 | 140052.268 | 98.03 | | ^1B2 | 3 | 0.7732757 | 21.04190 | 169714.399 | 95.92 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2378632 | 6.47259 | 52204.941 | 99.74 | | ^3B2 | 2 | 0.5456203 | 14.84708 | 119749.811 | 99.77 | | ^3B2 | 3 | 0.7636688 | 20.78049 | 167605.932 | 98.52 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8720436 | 23.72951 | 191391.439 | 91.08 | | ^1A2 | 2 | 0.9033382 | 24.58108 | 198259.809 | 96.30 | | ^1A2 | 3 | 0.9037698 | 24.59283 | 198354.544 | 96.57 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8222281 | 22.37396 | 180458.209 | 99.76 | | ^3A2 | 2 | 0.8947579 | 24.34760 | 196376.661 | 98.93 | | ^3A2 | 3 | 0.9013331 | 24.52652 | 197819.744 | 98.39 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -122.3770335198 2 ^1A1 -122.1763372641 3 ^1A1 -121.9178966610 1 ^3A1 -122.4025055273 2 ^3A1 -122.2850916619 3 ^3A1 -121.9467828205 1 ^1B1 -122.4043660144 2 ^1B1 -122.0784887688 3 ^1B1 -121.9433381539 1 ^3B1 -122.4787506462 2 ^3B1 -122.1709935708 3 ^3B1 -121.9529450396 1 ^1B2 -122.4043660144 2 ^1B2 -122.0784887688 3 ^1B2 -121.9433381539 1 ^3B2 -122.4787506462 2 ^3B2 -122.1709935708 3 ^3B2 -121.9529450396 1 ^1A2 -121.8445702947 2 ^1A2 -121.8132756952 3 ^1A2 -121.8128440527 1 ^3A2 -121.8943857545 2 ^3A2 -121.8218559516 3 ^3A2 -121.8152807786 Total SCF energy: -122.4811756446 Total RSTAR energy: -122.7166138616 Total CCSD energy: -122.7286450814 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3381171 | 9.20064 | 74208.134 | 96.30 | | ^1A1 | 2 | 0.5353407 | 14.56736 | 117493.694 | 96.73 | | ^1A1 | 3 | 0.7259904 | 19.75520 | 159336.479 | 6.03 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3148672 | 8.56797 | 69105.364 | 99.27 | | ^3A1 | 2 | 0.4354218 | 11.84843 | 95564.046 | 99.64 | | ^3A1 | 3 | 0.7752781 | 21.09639 | 170153.872 | 98.67 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3084222 | 8.39259 | 67690.842 | 95.30 | | ^1B1 | 2 | 0.6303294 | 17.15214 | 138341.311 | 92.85 | | ^1B1 | 3 | 0.7808158 | 21.24708 | 171369.259 | 86.06 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2406644 | 6.54881 | 52819.741 | 99.51 | | ^3B1 | 2 | 0.5477874 | 14.90605 | 120225.435 | 99.47 | | ^3B1 | 3 | 0.7633931 | 20.77298 | 167545.408 | 74.22 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3084222 | 8.39259 | 67690.842 | 95.30 | | ^1B2 | 2 | 0.6303294 | 17.15214 | 138341.311 | 92.85 | | ^1B2 | 3 | 0.7808158 | 21.24708 | 171369.259 | 86.06 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2406644 | 6.54881 | 52819.741 | 99.51 | | ^3B2 | 2 | 0.5477874 | 14.90605 | 120225.435 | 99.47 | | ^3B2 | 3 | 0.7633931 | 20.77298 | 167545.408 | 74.22 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6789883 | 18.47621 | 149020.696 | 11.28 | | ^1A2 | 2 | 0.8783241 | 23.90041 | 192769.847 | 37.58 | | ^1A2 | 3 | 0.8877997 | 24.15826 | 194849.501 | 78.61 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6704592 | 18.24412 | 147148.784 | 7.60 | | ^3A2 | 2 | 0.8242057 | 22.42778 | 180892.233 | 99.51 | | ^3A2 | 3 | 0.8779243 | 23.88953 | 192682.104 | 84.88 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -122.3905279419 2 ^1A1 -122.1933044184 3 ^1A1 -122.0026546603 1 ^3A1 -122.4137778737 2 ^3A1 -122.2932232466 3 ^3A1 -121.9533669892 1 ^1B1 -122.4202229074 2 ^1B1 -122.0983156838 3 ^1B1 -121.9478292798 1 ^3B1 -122.4879806317 2 ^3B1 -122.1808576891 3 ^3B1 -121.9652520265 1 ^1B2 -122.4202229074 2 ^1B2 -122.0983156838 3 ^1B2 -121.9478292798 1 ^3B2 -122.4879806317 2 ^3B2 -122.1808576891 3 ^3B2 -121.9652520265 1 ^1A2 -122.0496568267 2 ^1A2 -121.8503210242 3 ^1A2 -121.8408454231 1 ^3A2 -122.0581858824 2 ^3A2 -121.9044394172 3 ^3A2 -121.8507208093 Total SCF energy: -122.4811756446 Total RSTAR energy: -122.7286450814 Total CC3 energy: -122.7324044496 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3375988 | 9.18653 | 74094.374 | 95.86 | | ^1A1 | 2 | 0.5340001 | 14.53088 | 117199.484 | 96.31 | | ^1A1 | 3 | 0.6460225 | 17.57917 | 141785.543 | 12.99 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3145610 | 8.55964 | 69038.157 | 99.19 | | ^3A1 | 2 | 0.4361186 | 11.86739 | 95716.961 | 99.60 | | ^3A1 | 3 | 0.7794514 | 21.20995 | 171069.810 | 98.21 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3079596 | 8.38001 | 67589.322 | 94.91 | | ^1B1 | 2 | 0.6278680 | 17.08516 | 137801.106 | 91.63 | | ^1B1 | 3 | 0.7456327 | 20.28970 | 163647.450 | 3.53 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2408973 | 6.55515 | 52870.847 | 99.47 | | ^3B1 | 2 | 0.5468306 | 14.88002 | 120015.435 | 99.40 | | ^3B1 | 3 | 0.7211332 | 19.62303 | 158270.449 | 11.34 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3079596 | 8.38001 | 67589.322 | 94.91 | | ^1B2 | 2 | 0.6278680 | 17.08516 | 137801.106 | 91.63 | | ^1B2 | 3 | 0.7456327 | 20.28970 | 163647.450 | 3.53 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2408973 | 6.55515 | 52870.847 | 99.47 | | ^3B2 | 2 | 0.5468306 | 14.88002 | 120015.435 | 99.40 | | ^3B2 | 3 | 0.7211332 | 19.62303 | 158270.449 | 11.34 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6460198 | 17.57909 | 141784.961 | 8.25 | | ^1A2 | 2 | 0.8596709 | 23.39284 | 188675.962 | 16.38 | | ^1A2 | 3 | 0.8788920 | 23.91587 | 192894.503 | 68.36 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6343789 | 17.26233 | 139230.079 | 5.53 | | ^3A2 | 2 | 0.8236708 | 22.41322 | 180774.833 | 99.43 | | ^3A2 | 3 | 0.8651234 | 23.54121 | 189872.641 | 62.86 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -122.3948056384 2 ^1A1 -122.1984043035 3 ^1A1 -122.0863819762 1 ^3A1 -122.4178434595 2 ^3A1 -122.2962858828 3 ^3A1 -121.9529530358 1 ^1B1 -122.4244448349 2 ^1B1 -122.1045364065 3 ^1B1 -121.9867717955 1 ^3B1 -122.4915071423 2 ^3B1 -122.1855738885 3 ^3B1 -122.0112712182 1 ^1B2 -122.4244448349 2 ^1B2 -122.1045364065 3 ^1B2 -121.9867717955 1 ^3B2 -122.4915071423 2 ^3B2 -122.1855738885 3 ^3B2 -122.0112712182 1 ^1A2 -122.0863846279 2 ^1A2 -121.8727335025 3 ^1A2 -121.8535124175 1 ^3A2 -122.0980255273 2 ^3A2 -121.9087336967 3 ^3A2 -121.8672810339 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1362.566 178.465 Date and time (Linux) : Wed Oct 9 15:31:35 2019 Host name : nazare076.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 22 minutes 43 seconds Total wall time used in DALTON: 2 minutes 59 seconds Date and time (Linux) : Wed Oct 9 15:31:35 2019 Host name : nazare076.cluster