************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 16:40:45 2019 Host name : nazare076.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/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=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.300 ******************************************************************* *********** 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: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/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 0.62030285 Isotope 1 3 : 0.00000000 0.00000000 -1.67969715 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 --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % 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 ---------------------------------------------------------------------- Li 1 3.0000 27 15 [9s4p1d|3s2p1d] F 1 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 12.0000 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 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.6796971471 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6203028529 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 F z 6 Symmetry B1 ( 2) 3 Li x 1 4 F x 4 Symmetry B2 ( 3) 5 Li y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- Li F ------ ------ Li : 0.000000 F : 1.217108 0.000000 Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.217108 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 7.590161 0.000000 1.000000 0.000000 IC 7.590161 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 66583.44 MHz ( 2.220984 cm-1) @ Nuclear repulsion energy : 11.739130434783 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li pz 6 5 Li pz 9 6 Li dxx 10 7 Li dyy 13 8 Li 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 Li px 4 18 Li px 7 19 Li dxz 12 20 F px 19 21 F px 22 22 F dxz 27 Symmetry B2 ( 3) 23 Li py 5 24 Li py 8 25 Li dyz 14 26 F py 20 27 F py 23 28 F dyz 29 Symmetry A2 ( 4) 29 Li 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 0.54363424 1.38178031 4.60912299 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: 0.08 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 -26.383288 -2.576268 -1.558616 -0.685604 -0.180306 -0.105117 Huckel EWMO eigenvalues for symmetry : 2 -0.739660 -0.120340 Huckel EWMO eigenvalues for symmetry : 3 -0.739660 -0.120340 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:40:45 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 12 @ 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 6 | 4 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 12 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 -106.762390997 1.49D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.970763 @ MULPOP Li 0.65; F -0.65; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.836904128 6.65D-01 -7.45D-02 4 1 1 0 Virial theorem: -V/T = 2.002535 @ MULPOP Li 0.54; F -0.54; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.854485370 8.75D-02 -1.76D-02 4 1 1 0 Virial theorem: -V/T = 1.991892 @ MULPOP Li 0.62; F -0.62; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.855829348 2.45D-02 -1.34D-03 4 1 1 0 Virial theorem: -V/T = 1.992457 @ MULPOP Li 0.63; F -0.63; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.855971230 4.71D-03 -1.42D-04 4 1 1 0 Virial theorem: -V/T = 1.992413 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 6 -106.855976721 8.32D-04 -5.49D-06 4 1 1 0 Virial theorem: -V/T = 1.992409 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 7 -106.855976831 1.85D-04 -1.11D-07 4 1 1 0 Virial theorem: -V/T = 1.992419 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 8 -106.855976835 2.21D-05 -3.31D-09 4 1 1 0 Virial theorem: -V/T = 1.992417 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 9 -106.855976835 2.31D-06 -8.15D-11 4 1 1 0 Virial theorem: -V/T = 1.992417 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 10 -106.855976835 5.78D-07 -7.82D-13 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.855976834660 5.78D-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 : 12 Orbital occupations : 4 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.12693649 -2.42692665 -1.41397127 -0.52330839 0.00663749 0.08389807 0.15657916 0.31689268 0.37511783 0.51946124 0.78090940 1.81285694 2.43502932 4.08881483 4.11645699 8.37154663 2 B1 -0.51520805 0.05322187 0.21876622 0.45122857 1.84037227 4.08835799 3 B2 -0.51520805 0.05322187 0.21876622 0.45122857 1.84037227 4.08835799 4 A2 0.37511783 4.11645699 E(LUMO) : 0.00663749 au (symmetry 1) - E(HOMO) : -0.51520805 au (symmetry 3) ------------------------------------------ gap : 0.52184555 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.032 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.855976834660 @ Nuclear repulsion: 11.739130434783 @ Electronic energy: -118.595107269443 @ Final gradient norm: 0.000000577663 Date and time (Linux) : Wed Oct 9 16:40:45 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 Li :s 0.0006 0.9858 0.2210 -0.2845 0.1431 0.1809 0.3146 2 Li :s 0.0015 0.0129 0.0345 -0.1530 0.0670 0.2352 1.0397 3 Li :s -0.0002 -0.0029 0.0029 -0.0610 -0.9153 -0.5423 -1.5171 4 Li :pz 0.0008 -0.0037 -0.0428 0.0475 0.1282 0.4495 -0.7428 5 Li :pz -0.0002 0.0018 0.0084 -0.0511 0.4745 -1.0690 0.3432 6 Li :dxx -0.0003 -0.0031 -0.0123 0.0536 0.0138 -0.0837 0.1117 7 Li :dyy -0.0003 -0.0031 -0.0123 0.0536 0.0138 -0.0837 0.1117 8 Li :dzz -0.0000 -0.0029 -0.0210 0.0267 -0.0122 0.0374 0.2129 9 F :s 1.0007 -0.0022 0.0106 -0.0051 -0.0045 0.0127 -0.0127 10 F :s 0.0044 0.0875 -0.9390 -0.0711 0.0183 0.1150 -0.0112 11 F :s -0.0026 -0.0140 -0.0391 0.0418 0.0545 -0.1291 0.1308 12 F :pz -0.0005 -0.0532 0.0556 -0.9670 0.0085 0.0594 0.0532 13 F :pz 0.0005 0.0151 0.0199 -0.0695 -0.0198 0.0629 -0.1155 Orbital 8 9 10 11 12 13 14 1 Li :s 0.3476 0.0000 0.4725 -1.4252 0.6938 -0.9073 0.1374 2 Li :s 0.8165 0.0000 1.1114 -5.0287 1.2034 -1.9393 0.1451 3 Li :s -0.7415 -0.0000 -0.5315 -0.1415 -0.1742 0.3325 0.0455 4 Li :pz 0.7840 -0.0000 1.3857 -0.4396 -0.1086 -1.0978 0.0096 5 Li :pz -0.4607 0.0000 -0.4507 0.2003 -0.0707 0.3240 -0.0158 6 Li :dxx 0.2581 -0.4997 -0.2875 1.2846 -0.1572 0.3574 -0.0449 7 Li :dyy 0.2581 0.4997 -0.2875 1.2846 -0.1572 0.3574 -0.0449 8 Li :dzz -0.3155 -0.0000 0.6804 1.2135 -0.4653 -0.0421 -0.0706 9 F :s -0.0028 0.0000 0.0722 -0.0273 -0.0013 -0.7575 0.0189 10 F :s -0.1596 0.0000 -0.1098 0.0106 -0.0013 -3.0699 0.1038 11 F :s -0.0903 -0.0000 -1.3990 0.5980 0.0952 4.9424 -0.0811 12 F :pz 0.1669 -0.0000 -0.1036 -0.0660 -1.3864 0.0204 -0.0819 13 F :pz 0.1243 0.0000 0.0103 -0.4524 2.0078 -0.2141 0.1361 14 F :dxx 0.0026 -0.0045 0.0265 -0.0088 -0.0113 -0.1484 0.2831 15 F :dyy 0.0026 0.0045 0.0265 -0.0088 -0.0113 -0.1484 0.2831 16 F :dzz -0.0035 -0.0000 0.0228 -0.0004 0.0144 -0.1563 -0.5860 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :px -0.1585 0.1011 -1.2249 0.6416 -0.5406 0.1115 2 Li :px 0.0293 -1.0537 0.7246 -0.2250 0.1564 -0.0550 3 Li :dxz -0.0509 0.0986 0.3223 1.1282 -0.4734 0.0493 4 F :px -0.8984 0.0974 0.1926 -0.3006 -1.4087 0.0640 5 F :px -0.0430 -0.0128 0.0490 -0.4172 2.0757 -0.1133 6 F :dxz 0.0137 -0.0007 0.0042 0.0015 0.0196 1.0018 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :py -0.1585 0.1011 -1.2249 0.6416 -0.5406 0.1115 2 Li :py 0.0293 -1.0537 0.7246 -0.2250 0.1564 -0.0550 3 Li :dyz -0.0509 0.0986 0.3223 1.1282 -0.4734 0.0493 4 F :py -0.8984 0.0974 0.1926 -0.3006 -1.4087 0.0640 5 F :py -0.0430 -0.0128 0.0490 -0.4172 2.0757 -0.1133 6 F :dyz 0.0137 -0.0007 0.0042 0.0015 0.0196 1.0018 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 Li :dxy -0.9995 -0.0610 2 F :dxy -0.0090 1.0013 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 16:40:45 2019 Host name : nazare076.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster MP2 energy : -107.0670310916750623 Iter. 1: Coupled cluster CC2 energy : -107.0668119808967447 Iter. 2: Coupled cluster CC2 energy : -107.0695610485638980 Iter. 3: Coupled cluster CC2 energy : -107.0704997882640583 Iter. 4: Coupled cluster CC2 energy : -107.0705126717940203 Iter. 5: Coupled cluster CC2 energy : -107.0705038527351718 Iter. 6: Coupled cluster CC2 energy : -107.0705113804720128 Iter. 7: Coupled cluster CC2 energy : -107.0705130425361773 Iter. 8: Coupled cluster CC2 energy : -107.0705124502807735 Iter. 9: Coupled cluster CC2 energy : -107.0705123845449833 Iter. 10: Coupled cluster CC2 energy : -107.0705125139407272 Iter. 11: Coupled cluster CC2 energy : -107.0705124875650966 Iter. 12: Coupled cluster CC2 energy : -107.0705124785192908 CC2 energy converged to within 0.10D-07 is -107.070512478519 Final 2-norm of the CC vector function: 1.43218838D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.8559768347 Total MP2 energy: -107.0670310917 Total CC2 energy: -107.0705124785 +--------------------------------------------+ ! 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: 3130 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2139214290 5.8210981955 2 0.3040322937 8.2731395571 3 0.3157423973 8.5917876844 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.856591049509760 @@ 1 2 -106.766480184783688 @@ 1 3 -106.754770081215938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4662 % Double Excitation Contribution : 7.5338 % ||T1||/||T2|| : 3.5034 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 | 37 | | 0.880785 | | 1 1 | 2 4 | 38 | | 0.303483 | | 1 1 | 3 4 | 39 | | -0.210707 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.072261 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.071994 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.056756 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.086479 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.088755 | | 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.057565 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.056756 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.086479 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.088755 | | 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.057565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.192319 Printed all double excitations greater than 0.054895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8424 % Double Excitation Contribution : 7.1576 % ||T1||/||T2|| : 3.6015 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 | 37 | | 0.260732 | | 1 1 | 2 4 | 38 | | -0.884053 | | 1 1 | 3 4 | 39 | | -0.221872 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.064512 | | 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | -0.072167 | | 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.074067 | | 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | -0.088283 | | 2 1 2 1 | 4 2 1 4 | 52 38 | 1364 | -0.058599 | | 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.074067 | | 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | -0.088283 | | 3 1 3 1 | 4 2 1 4 | 57 38 | 1634 | -0.058599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.192710 Printed all double excitations greater than 0.053507 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4973 % Double Excitation Contribution : 6.5027 % ||T1||/||T2|| : 3.7919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.649401 | | 2 2 | 2 1 | 50 | | 0.202155 | | 3 3 | 1 1 | 54 | | -0.649401 | | 3 3 | 2 1 | 55 | | -0.202155 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.077255 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.071506 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.060777 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.060777 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.077255 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.071506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.193388 Printed all double excitations greater than 0.051001 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2132656752 5.8032542277 2 0.3010396164 8.1917046632 3 0.3084981739 8.3946623374 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.857246803281029 @@ 1 2 -106.769472862160555 @@ 1 3 -106.762014304643770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9640 % Double Excitation Contribution (+/-): 1.1172 % / 1.9188 % ||T1||/||T2|| : 5.6514 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 | 37 | | 0.897416 | | 1 1 | 2 4 | 38 | | 0.320224 | | 1 1 | 3 4 | 39 | | -0.213049 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.035433 | | 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | 0.036671 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.038332 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.044080 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.041027 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.045160 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.038332 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.044080 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.041027 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.045160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.196941 Printed all double excitations greater than 0.034848 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1710 % Double Excitation Contribution (+/-): 1.0923 % / 1.7367 % ||T1||/||T2|| : 5.8607 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 | 37 | | 0.266108 | | 1 1 | 2 4 | 38 | | -0.887993 | | 1 1 | 3 4 | 39 | | -0.244884 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.034385 | | 1 1 1 1 | 8 2 4 4 | 44 38 | (-) 984 | -0.036806 | | 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | 0.034429 | | 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.036896 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | -0.038820 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | -0.044105 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | 0.034429 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.036896 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | -0.038820 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | -0.044105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.197151 Printed all double excitations greater than 0.033639 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8009 % Double Excitation Contribution (+/-): 0.8862 % / 1.3129 % ||T1||/||T2|| : 6.6689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.635678 | | 2 2 | 2 1 | 50 | | 0.245466 | | 3 3 | 1 1 | 54 | | 0.635678 | | 3 3 | 2 1 | 55 | | 0.245466 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.033355 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.035590 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.029780 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.029780 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.033355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.197789 Printed all double excitations greater than 0.029658 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2435271571 6.6267110374 2 0.2877475156 7.8300082019 3 0.3342293337 9.0948428135 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.826985321418675 @@ 2 2 -106.782764962941059 @@ 2 3 -106.736283144820177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8024 % Double Excitation Contribution : 7.1976 % ||T1||/||T2|| : 3.5908 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 | 21 | | 0.881713 | | 1 2 | 2 1 | 22 | | 0.309207 | | 1 2 | 3 1 | 23 | | -0.203614 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.058829 | | 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | 0.058779 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.066762 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.099947 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.094846 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.057837 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.055015 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.083266 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.082493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.192668 Printed all double excitations greater than 0.053657 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5551 % Double Excitation Contribution : 7.4449 % ||T1||/||T2|| : 3.5259 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 | | 0.915966 | | 2 1 | 2 4 | 17 | | 0.278453 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.065155 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.086708 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.094573 | | 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.059737 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.059105 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.084138 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.092914 | | 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.059710 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.072142 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.074390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.192411 Printed all double excitations greater than 0.054571 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2771 % Double Excitation Contribution : 6.7229 % ||T1||/||T2|| : 3.7249 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 | 21 | | -0.267813 | | 1 2 | 2 1 | 22 | | 0.885236 | | 1 2 | 3 1 | 23 | | 0.229432 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | 0.059611 | | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.062893 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.082523 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.097262 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.058659 | | 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.052622 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.070692 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.081979 | | 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.053306 | | 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.054251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.193160 Printed all double excitations greater than 0.051857 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2426272958 6.6022245656 2 0.2865057395 7.7962177557 3 0.3309964191 9.0068707326 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.827885182727329 @@ 2 2 -106.784006739026097 @@ 2 3 -106.739516059407322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4912 % Double Excitation Contribution (+/-): 0.7786 % / 1.7302 % ||T1||/||T2|| : 6.2337 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 | 21 | | 0.895338 | | 1 2 | 2 1 | 22 | | 0.334635 | | 1 2 | 3 1 | 23 | | -0.202015 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.045392 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.047589 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.036641 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.042166 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.038531 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.041826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.197475 Printed all double excitations greater than 0.031679 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1065 % Double Excitation Contribution (+/-): 1.0232 % / 1.8703 % ||T1||/||T2|| : 5.7931 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 | | 0.931508 | | 2 1 | 2 4 | 17 | | 0.300809 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.042771 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.043472 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.047637 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.039181 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.042685 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.042957 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.047134 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.036632 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.037952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197085 Printed all double excitations greater than 0.034021 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5797 % Double Excitation Contribution (+/-): 0.7472 % / 1.6731 % ||T1||/||T2|| : 6.3496 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 | 21 | | -0.294725 | | 1 2 | 2 1 | 22 | | 0.889898 | | 1 2 | 3 1 | 23 | | 0.242964 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.041124 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.045376 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | -0.032334 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.035245 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.036319 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.040995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.197565 Printed all double excitations greater than 0.031115 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2435271571 6.6267110374 2 0.2877475156 7.8300082019 3 0.3342293337 9.0948428135 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.826985321418675 @@ 3 2 -106.782764962941059 @@ 3 3 -106.736283144820177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8024 % Double Excitation Contribution : 7.1976 % ||T1||/||T2|| : 3.5908 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 | 23 | | 0.881713 | | 1 3 | 2 1 | 24 | | 0.309207 | | 1 3 | 3 1 | 25 | | -0.203614 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.082493 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.066762 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.099947 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.094846 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.057837 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.058829 | | 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | 0.058779 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.055015 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.083266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.192668 Printed all double excitations greater than 0.053657 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5551 % Double Excitation Contribution : 7.4449 % ||T1||/||T2|| : 3.5259 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 | | 0.915966 | | 3 1 | 2 4 | 17 | | 0.278453 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.059105 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.084138 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.092914 | | 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.059710 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.065155 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.086708 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.094573 | | 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.059737 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.072142 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.074390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.192411 Printed all double excitations greater than 0.054571 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2771 % Double Excitation Contribution : 6.7229 % ||T1||/||T2|| : 3.7249 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 | 23 | | -0.267813 | | 1 3 | 2 1 | 24 | | 0.885236 | | 1 3 | 3 1 | 25 | | 0.229432 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.054251 | | 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | 0.059611 | | 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.052622 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.070692 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.081979 | | 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.053306 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.062893 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.082523 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.097262 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.058659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.193160 Printed all double excitations greater than 0.051857 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2426272958 6.6022245656 2 0.2865057395 7.7962177557 3 0.3309964191 9.0068707326 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.827885182727329 @@ 3 2 -106.784006739026097 @@ 3 3 -106.739516059407322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4912 % Double Excitation Contribution (+/-): 0.7786 % / 1.7302 % ||T1||/||T2|| : 6.2337 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 | 23 | | 0.895338 | | 1 3 | 2 1 | 24 | | 0.334635 | | 1 3 | 3 1 | 25 | | -0.202015 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.041826 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.045392 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.047589 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.042166 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.036641 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.038531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.197475 Printed all double excitations greater than 0.031679 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1065 % Double Excitation Contribution (+/-): 1.0232 % / 1.8703 % ||T1||/||T2|| : 5.7931 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 | | 0.931508 | | 3 1 | 2 4 | 17 | | 0.300809 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.042685 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.047134 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.042771 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043472 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.047637 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.036632 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.037952 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.039181 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.042957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197085 Printed all double excitations greater than 0.034021 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5797 % Double Excitation Contribution (+/-): 0.7472 % / 1.6731 % ||T1||/||T2|| : 6.3496 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 | 23 | | -0.294725 | | 1 3 | 2 1 | 24 | | 0.889898 | | 1 3 | 3 1 | 25 | | 0.242964 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.035245 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.040995 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.041124 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.045376 | | 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | 0.032334 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.036319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.197565 Printed all double excitations greater than 0.031115 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3157431909 8.5918092805 2 0.3172008618 8.6314745216 3 0.4219357391 11.4814555085 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.754769287572032 @@ 4 2 -106.753311616740703 @@ 4 3 -106.648576739421330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9811 % Double Excitation Contribution : 7.0189 % ||T1||/||T2|| : 3.6397 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 | 14 | | 0.647599 | | 2 3 | 2 1 | 15 | | 0.201588 | | 3 2 | 1 1 | 9 | | 0.647616 | | 3 2 | 2 1 | 10 | | 0.201594 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.066264 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.069934 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.058613 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.061989 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.058614 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.061991 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.066263 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.069932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.192853 Printed all double excitations greater than 0.052987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2590 % Double Excitation Contribution : 6.7410 % ||T1||/||T2|| : 3.7195 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 | 14 | | 0.649035 | | 2 3 | 2 1 | 15 | | 0.200351 | | 3 2 | 1 1 | 9 | | -0.648963 | | 3 2 | 2 1 | 10 | | -0.200328 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.064973 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.069725 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.058355 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.062155 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.058349 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.062148 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.064980 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.069733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.193141 Printed all double excitations greater than 0.051927 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3348 % Double Excitation Contribution : 6.6652 % ||T1||/||T2|| : 3.7421 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 | 14 | | -0.198625 | | 2 3 | 2 1 | 15 | | 0.649884 | | 3 2 | 1 1 | 9 | | -0.198632 | | 3 2 | 2 1 | 10 | | 0.649908 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.063742 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.056988 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.069403 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.064434 | | 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.063740 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.056986 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.069401 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.064432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.193220 Printed all double excitations greater than 0.051634 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3135011256 8.5307995796 2 0.3166677444 8.6169676606 3 0.4186194136 11.3912137017 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.757011352896001 @@ 4 2 -106.753844734089313 @@ 4 3 -106.651893064902723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6610 % Double Excitation Contribution (+/-): 0.6759 % / 1.6630 % ||T1||/||T2|| : 6.4617 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 | 14 | | 0.655992 | | 2 3 | 2 1 | 15 | | 0.223486 | | 3 2 | 1 1 | 9 | | 0.656010 | | 3 2 | 2 1 | 10 | | 0.223491 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.032399 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.035026 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.031012 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.031013 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.032398 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.035025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197647 Printed all double excitations greater than 0.030587 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5206 % Double Excitation Contribution (+/-): 0.7077 % / 1.7716 % ||T1||/||T2|| : 6.2716 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 | 14 | | -0.662623 | | 2 3 | 2 1 | 15 | | -0.207634 | | 3 2 | 1 1 | 9 | | 0.662657 | | 3 2 | 2 1 | 10 | | 0.207644 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.033696 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.035780 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.031503 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.031505 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.033694 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.035778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197505 Printed all double excitations greater than 0.031492 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7205 % Double Excitation Contribution (+/-): 0.6732 % / 1.6063 % ||T1||/||T2|| : 6.5475 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 | 14 | | -0.221915 | | 2 3 | 2 1 | 15 | | 0.655732 | | 3 2 | 1 1 | 9 | | -0.221991 | | 3 2 | 2 1 | 10 | | 0.655947 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.031929 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.031917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.197707 Printed all double excitations greater than 0.030196 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster RSTAR energy : -107.0705124785192908 Iter. 1: Coupled cluster CCSD energy : -107.0640726239313096 Iter. 2: Coupled cluster CCSD energy : -107.0661519340205530 Iter. 3: Coupled cluster CCSD energy : -107.0672843730466184 Iter. 4: Coupled cluster CCSD energy : -107.0672253611782168 Iter. 5: Coupled cluster CCSD energy : -107.0672076457983763 Iter. 6: Coupled cluster CCSD energy : -107.0671936206563970 Iter. 7: Coupled cluster CCSD energy : -107.0671868539113802 Iter. 8: Coupled cluster CCSD energy : -107.0671848165892754 Iter. 9: Coupled cluster CCSD energy : -107.0671856543010136 Iter. 10: Coupled cluster CCSD energy : -107.0671858142123938 Iter. 11: Coupled cluster CCSD energy : -107.0671860276593179 Iter. 12: Coupled cluster CCSD energy : -107.0671860316470116 CCSD energy converged to within 0.10D-07 is -107.067186031647 Final 2-norm of the CC vector function: 1.65978771D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.8559768347 Total RSTAR energy: -107.0705124785 Total CCSD energy: -107.0671860316 +--------------------------------------------+ ! 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: 3130 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 0.2531922340 6.8897111592 2 0.3410889488 9.2815024363 3 0.3423131593 9.3148148977 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.813993797617144 @@ 1 2 -106.726097082819933 @@ 1 3 -106.724872872351469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4556 % Double Excitation Contribution : 4.5444 % ||T1||/||T2|| : 4.5831 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 | 37 | | 0.872268 | | 1 1 | 2 4 | 38 | | 0.352921 | | 1 1 | 3 4 | 39 | | -0.220043 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.045031 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.065126 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.055361 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.065493 | | 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.050106 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.055361 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.065493 | | 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.050106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.195403 Printed all double excitations greater than 0.042635 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5834 % Double Excitation Contribution : 4.4166 % ||T1||/||T2|| : 4.6521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.636759 | | 2 2 | 2 1 | 50 | | 0.252031 | | 3 3 | 1 1 | 54 | | -0.636759 | | 3 3 | 2 1 | 55 | | -0.252031 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.060477 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.063418 | | 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | 0.042418 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.043254 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.043254 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.060477 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.063418 | | 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | -0.042418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195533 Printed all double excitations greater than 0.042032 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6403 % Double Excitation Contribution : 4.3597 % ||T1||/||T2|| : 4.6837 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 | 37 | | 0.298706 | | 1 1 | 2 4 | 38 | | -0.846079 | | 1 1 | 3 4 | 39 | | -0.278664 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | -0.064091 | | 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.046438 | | 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | -0.062163 | | 2 1 2 1 | 4 2 1 4 | 52 38 | 1364 | -0.049304 | | 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.046438 | | 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | -0.062163 | | 3 1 3 1 | 4 2 1 4 | 57 38 | 1634 | -0.049304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.195592 Printed all double excitations greater than 0.041760 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 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 0.2513435897 6.8394069886 2 0.3292055797 8.9581395134 3 0.3378490439 9.1933401392 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.815842441927359 @@ 1 2 -106.737980451941027 @@ 1 3 -106.729336987723599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3580 % Double Excitation Contribution (+/-): 0.4974 % / 1.1446 % ||T1||/||T2|| : 7.7395 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 | 37 | | 0.877272 | | 1 1 | 2 4 | 38 | | 0.373872 | | 1 1 | 3 4 | 39 | | -0.218863 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | 0.032567 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.028195 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.026792 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.033084 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.028195 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.026792 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.033084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198351 Printed all double excitations greater than 0.025628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7441 % Double Excitation Contribution (+/-): 0.4927 % / 0.7632 % ||T1||/||T2|| : 8.8670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.604230 | | 2 2 | 2 1 | 50 | | 0.297047 | | 3 3 | 1 1 | 54 | | 0.604230 | | 3 3 | 2 1 | 55 | | 0.297047 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.025217 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.025217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.198740 Printed all double excitations greater than 0.022414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4519 % Double Excitation Contribution (+/-): 0.4692 % / 1.0790 % ||T1||/||T2|| : 7.9746 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 | 37 | | 0.318357 | | 1 1 | 2 4 | 38 | | -0.846430 | | 1 1 | 3 4 | 39 | | -0.303962 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 4 4 | 44 38 | (-) 984 | -0.031791 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | -0.031831 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | -0.031831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.198446 Printed all double excitations greater than 0.024885 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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 0.2715440536 7.3890895730 2 0.3245897877 8.8325374246 3 0.3608149047 9.8182730013 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.795641978025103 @@ 2 2 -106.742596243913468 @@ 2 3 -106.706371126914874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2939 % Double Excitation Contribution : 4.7061 % ||T1||/||T2|| : 4.4999 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 | 21 | | 0.876290 | | 1 2 | 2 1 | 22 | | 0.348101 | | 1 2 | 3 1 | 23 | | -0.211412 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | 0.046652 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.071552 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.082145 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.059327 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.056012 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.063776 | | 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.045710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195237 Printed all double excitations greater than 0.043387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5043 % Double Excitation Contribution : 4.4957 % ||T1||/||T2|| : 4.6091 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 | | 0.895346 | | 2 1 | 2 4 | 17 | | 0.366415 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.056864 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.068967 | | 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.051267 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.053820 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.066661 | | 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.050598 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.044443 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.065588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195453 Printed all double excitations greater than 0.042406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5584 % Double Excitation Contribution : 4.4416 % ||T1||/||T2|| : 4.6384 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 | 21 | | -0.297907 | | 1 2 | 2 1 | 22 | | 0.869484 | | 1 2 | 3 1 | 23 | | 0.282896 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | 0.047151 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.062264 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.081937 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.059386 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.048367 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.061848 | | 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.045941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.195508 Printed all double excitations greater than 0.042150 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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 0.2682919437 7.3005951615 2 0.3220745979 8.7640956282 3 0.3567308837 9.7071411356 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.798894087909318 @@ 2 2 -106.745111433730926 @@ 2 3 -106.710455147959038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5054 % Double Excitation Contribution (+/-): 0.3601 % / 1.1345 % ||T1||/||T2|| : 8.1185 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 | 21 | | 0.876469 | | 1 2 | 2 1 | 22 | | 0.379573 | | 1 2 | 3 1 | 23 | | -0.206616 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.033123 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.040010 | | 1 1 2 1 | 2 12 1 3 | 22 36 | (-) 1212 | -0.029381 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.028411 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.026271 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.032175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198500 Printed all double excitations greater than 0.024450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4590 % Double Excitation Contribution (+/-): 0.4460 % / 1.0950 % ||T1||/||T2|| : 7.9933 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 | | 0.897290 | | 2 1 | 2 4 | 17 | | 0.391847 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.026702 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.026489 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.033781 | | 2 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025430 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.027122 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.027717 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.033537 | | 2 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025380 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.033065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.024827 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5680 % Double Excitation Contribution (+/-): 0.3431 % / 1.0889 % ||T1||/||T2|| : 8.2965 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 | 21 | | -0.335433 | | 1 2 | 2 1 | 22 | | 0.859401 | | 1 2 | 3 1 | 23 | | 0.297203 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.030501 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.037841 | | 2 1 1 1 | 2 2 3 4 | 12 38 | (-) 1270 | -0.029083 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.023990 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.024135 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.030915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198563 Printed all double excitations greater than 0.023933 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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 0.2715440536 7.3890895730 2 0.3245897877 8.8325374246 3 0.3608149047 9.8182730013 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.795641978025103 @@ 3 2 -106.742596243913468 @@ 3 3 -106.706371126914874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2939 % Double Excitation Contribution : 4.7061 % ||T1||/||T2|| : 4.4999 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 | 23 | | 0.876290 | | 1 3 | 2 1 | 24 | | 0.348101 | | 1 3 | 3 1 | 25 | | -0.211412 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.063776 | | 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.045710 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.071552 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.082145 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.059327 | | 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | 0.046652 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.056012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195237 Printed all double excitations greater than 0.043387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5043 % Double Excitation Contribution : 4.4957 % ||T1||/||T2|| : 4.6091 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 | | 0.895346 | | 3 1 | 2 4 | 17 | | 0.366415 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.053820 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.066661 | | 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.050598 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.056864 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.068967 | | 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.051267 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.044443 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.065588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195453 Printed all double excitations greater than 0.042406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5584 % Double Excitation Contribution : 4.4416 % ||T1||/||T2|| : 4.6384 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 | 23 | | -0.297907 | | 1 3 | 2 1 | 24 | | 0.869484 | | 1 3 | 3 1 | 25 | | 0.282896 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | 0.047151 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.048367 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.061848 | | 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.045941 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.062264 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.081937 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.059386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.195508 Printed all double excitations greater than 0.042150 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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 0.2682919437 7.3005951615 2 0.3220745979 8.7640956282 3 0.3567308837 9.7071411356 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.798894087909318 @@ 3 2 -106.745111433730926 @@ 3 3 -106.710455147959038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5054 % Double Excitation Contribution (+/-): 0.3601 % / 1.1345 % ||T1||/||T2|| : 8.1185 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 | 23 | | 0.876469 | | 1 3 | 2 1 | 24 | | 0.379573 | | 1 3 | 3 1 | 25 | | -0.206616 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.032175 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.033123 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.040010 | | 3 1 1 1 | 2 4 2 4 | 7 40 | (-) 1333 | -0.029381 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.028411 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.026271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198500 Printed all double excitations greater than 0.024450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4590 % Double Excitation Contribution (+/-): 0.4460 % / 1.0950 % ||T1||/||T2|| : 7.9933 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 | | 0.897290 | | 3 1 | 2 4 | 17 | | 0.391847 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.027122 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.033537 | | 3 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025380 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.026702 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.026489 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.033781 | | 3 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025430 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.033065 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.027717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.024827 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5680 % Double Excitation Contribution (+/-): 0.3431 % / 1.0889 % ||T1||/||T2|| : 8.2965 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 | 23 | | -0.335433 | | 1 3 | 2 1 | 24 | | 0.859401 | | 1 3 | 3 1 | 25 | | 0.297203 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.023990 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.030915 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.030501 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.037841 | | 1 1 3 1 | 9 5 1 4 | 31 41 | (-) 1391 | -0.029083 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.024135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198563 Printed all double excitations greater than 0.023933 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 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 0.3410890944 9.2815063978 2 0.3425688910 9.3217737119 3 0.4453757308 12.1192901293 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.726096937238268 @@ 4 2 -106.724617140629334 @@ 4 3 -106.621810300819192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2967 % Double Excitation Contribution : 4.7033 % ||T1||/||T2|| : 4.5013 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 | 14 | | 0.635807 | | 2 3 | 2 1 | 15 | | 0.251644 | | 3 2 | 1 1 | 9 | | 0.635807 | | 3 2 | 2 1 | 10 | | 0.251644 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.049007 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.058911 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.047604 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.047604 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.049007 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.058911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195240 Printed all double excitations greater than 0.043374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5676 % Double Excitation Contribution : 4.4324 % ||T1||/||T2|| : 4.6434 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 | 14 | | 0.636847 | | 2 3 | 2 1 | 15 | | 0.251552 | | 3 2 | 1 1 | 9 | | -0.636847 | | 3 2 | 2 1 | 10 | | -0.251552 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.047279 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.058186 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.047417 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.047417 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.047279 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.058186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195517 Printed all double excitations greater than 0.042106 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3478 % Double Excitation Contribution : 4.6522 % ||T1||/||T2|| : 4.5272 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 | 14 | | -0.261979 | | 2 3 | 2 1 | 15 | | 0.633261 | | 3 2 | 1 1 | 9 | | -0.261981 | | 3 2 | 2 1 | 10 | | 0.633268 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.047964 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.047321 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.054142 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.058299 | | 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.047963 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.047321 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.054142 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.058298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195292 Printed all double excitations greater than 0.043138 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 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 0.3369791368 9.1696687631 2 0.3418801459 9.3030320026 3 0.4415457281 12.0150704533 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.730206894814614 @@ 4 2 -106.725305885793745 @@ 4 3 -106.625640303559209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6327 % Double Excitation Contribution (+/-): 0.2944 % / 1.0730 % ||T1||/||T2|| : 8.4932 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 | 14 | | 0.634398 | | 2 3 | 2 1 | 15 | | 0.277284 | | 3 2 | 1 1 | 9 | | 0.634399 | | 3 2 | 2 1 | 10 | | 0.277285 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.023401 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.028916 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.023401 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.028916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198628 Printed all double excitations greater than 0.023387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5445 % Double Excitation Contribution (+/-): 0.3097 % / 1.1458 % ||T1||/||T2|| : 8.2284 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 | 14 | | -0.645085 | | 2 3 | 2 1 | 15 | | -0.258525 | | 3 2 | 1 1 | 9 | | 0.645085 | | 3 2 | 2 1 | 10 | | 0.258525 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.024713 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.029807 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.024713 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.029807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198539 Printed all double excitations greater than 0.024128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5792 % Double Excitation Contribution (+/-): 0.3202 % / 1.1006 % ||T1||/||T2|| : 8.3295 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 | 14 | | -0.291639 | | 2 3 | 2 1 | 15 | | 0.629580 | | 3 2 | 1 1 | 9 | | -0.291639 | | 3 2 | 2 1 | 10 | | 0.629579 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.028189 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.028189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198574 Printed all double excitations greater than 0.023840 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster RSTAR energy : -107.0671860316470116 Iter. 1: Coupled cluster CC3 energy : -107.0708823389927176 Iter. 2: Coupled cluster CC3 energy : -107.0704285331402161 Iter. 3: Coupled cluster CC3 energy : -107.0705209608397723 Iter. 4: Coupled cluster CC3 energy : -107.0705506152712587 Iter. 5: Coupled cluster CC3 energy : -107.0705560620955765 Iter. 6: Coupled cluster CC3 energy : -107.0705555135518381 Iter. 7: Coupled cluster CC3 energy : -107.0705554135016655 Iter. 8: Coupled cluster CC3 energy : -107.0705553992257961 Iter. 9: Coupled cluster CC3 energy : -107.0705553875828855 Iter. 10: Coupled cluster CC3 energy : -107.0705554035318130 Iter. 11: Coupled cluster CC3 energy : -107.0705554024530386 CC3 energy converged to within 0.10D-07 is -107.070555402453 Final 2-norm of the CC vector function: 4.03498629D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.8559768347 Total RSTAR energy: -107.0671860316 Total CC3 energy: -107.0705554025 +--------------------------------------------+ ! 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: 3130 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= 0.342313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2504405627 6.8148343746 2 0.3419115575 9.3038867580 3 0.3425375465 9.3209207843 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.820114839708964 @@ 1 2 -106.728643844914032 @@ 1 3 -106.728017855946788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2411 % Double Excitation Contribution : 8.7589 % ||T1||/||T2|| : 3.2275 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 | 37 | | 0.855866 | | 1 1 | 2 4 | 38 | | 0.334936 | | 1 1 | 3 4 | 39 | | -0.222272 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.070435 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.066747 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.063321 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.096154 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.097862 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.063321 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.096154 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.097862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.191040 Printed all double excitations greater than 0.059191 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0773 % Double Excitation Contribution : 7.9227 % ||T1||/||T2|| : 3.4091 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 | 37 | | 0.280033 | | 1 1 | 2 4 | 38 | | -0.840321 | | 1 1 | 3 4 | 39 | | -0.267742 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.057931 | | 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | -0.066082 | | 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.079879 | | 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | -0.090636 | | 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.079879 | | 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | -0.090636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.191914 Printed all double excitations greater than 0.056295 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0283 % Double Excitation Contribution : 6.9717 % ||T1||/||T2|| : 3.6529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.627020 | | 2 2 | 2 1 | 50 | | 0.251156 | | 3 3 | 1 1 | 54 | | -0.627020 | | 3 3 | 2 1 | 55 | | -0.251156 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.084253 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.079642 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.059723 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.059723 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.084253 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.079642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.192902 Printed all double excitations greater than 0.052808 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= 0.342538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250441 6.814837 2 0.341912 9.303898 3 0.342538 9.320928 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.728017585866127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2411 % Double Excitation Contribution : 8.7589 % ||T1||/||T2|| : 3.2275 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 | 37 | | 0.855867 | | 1 1 | 2 4 | 38 | | 0.334934 | | 1 1 | 3 4 | 39 | | -0.222272 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.070435 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.066747 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.063321 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.096154 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.097862 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.063321 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.096154 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.097862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.191040 Printed all double excitations greater than 0.059191 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0773 % Double Excitation Contribution : 7.9227 % ||T1||/||T2|| : 3.4091 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 | 37 | | 0.280032 | | 1 1 | 2 4 | 38 | | -0.840321 | | 1 1 | 3 4 | 39 | | -0.267742 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.057931 | | 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | -0.066082 | | 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.079879 | | 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | -0.090636 | | 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.079879 | | 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | -0.090636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.191914 Printed all double excitations greater than 0.056295 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0283 % Double Excitation Contribution : 6.9717 % ||T1||/||T2|| : 3.6529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 49 | | 0.627020 | | 2 2 | 2 1 | 50 | | 0.251156 | | 3 3 | 1 1 | 54 | | -0.627020 | | 3 3 | 2 1 | 55 | | -0.251156 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | -0.084253 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.079642 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.059723 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.059723 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.084253 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.079642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.192902 Printed all double excitations greater than 0.052808 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= 0.341912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250440 6.814829 2 0.341911 9.303866 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.728644599447151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2411 % Double Excitation Contribution : 8.7589 % ||T1||/||T2|| : 3.2275 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 | 37 | | 0.855866 | | 1 1 | 2 4 | 38 | | 0.334938 | | 1 1 | 3 4 | 39 | | -0.222271 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.070435 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.066747 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.063321 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.096154 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.097862 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.063321 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.096154 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.097862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.191040 Printed all double excitations greater than 0.059191 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0773 % Double Excitation Contribution : 7.9227 % ||T1||/||T2|| : 3.4091 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 | 37 | | 0.280034 | | 1 1 | 2 4 | 38 | | -0.840320 | | 1 1 | 3 4 | 39 | | -0.267743 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.057931 | | 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | -0.066082 | | 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.079879 | | 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | -0.090636 | | 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.079879 | | 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | -0.090636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.191914 Printed all double excitations greater than 0.056295 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250740 6.822981 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250740 6.822988 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 -106.819815186417486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5586 % Double Excitation Contribution : 8.4414 % ||T1||/||T2|| : 3.2934 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 | 37 | | 0.857123 | | 1 1 | 2 4 | 38 | | 0.336170 | | 1 1 | 3 4 | 39 | | -0.222270 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.068882 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.066848 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.060944 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.093421 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.096036 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.060944 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.093421 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.096036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.191373 Printed all double excitations greater than 0.058108 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 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= 0.337849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2491031874 6.7784425414 2 0.3323431017 9.0435158311 3 0.3384406659 9.2094389917 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.821452215010552 @@ 1 2 -106.738212300707929 @@ 1 3 -106.732114736567482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4453 % Double Excitation Contribution (+/-): 1.2688 % / 2.2859 % ||T1||/||T2|| : 5.2088 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 | 37 | | 0.873622 | | 1 1 | 2 4 | 38 | | 0.356439 | | 1 1 | 3 4 | 39 | | -0.224968 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.043736 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.049439 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.043139 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.049999 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.043736 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.049439 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.043139 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.049999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196413 Printed all double excitations greater than 0.037708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8335 % Double Excitation Contribution (+/-): 1.0120 % / 1.1545 % ||T1||/||T2|| : 6.7199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 38 | | 0.206537 | | 2 2 | 1 1 | 49 | | 0.598222 | | 2 2 | 2 1 | 50 | | 0.290417 | | 3 3 | 1 1 | 54 | | 0.598222 | | 3 3 | 2 1 | 55 | | 0.290417 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.032424 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.035518 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.032961 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.032961 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.032424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.197822 Printed all double excitations greater than 0.029438 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9183 % Double Excitation Contribution (+/-): 1.0693 % / 2.0124 % ||T1||/||T2|| : 5.6080 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 | 37 | | 0.295945 | | 1 1 | 2 4 | 38 | | -0.839302 | | 1 1 | 3 4 | 39 | | -0.287847 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.041441 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | -0.037073 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | -0.045928 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.041441 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | -0.037073 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | -0.045928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.196894 Printed all double excitations greater than 0.035109 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= 0.338441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249110 6.778621 2 0.332347 9.043625 3 0.338447 9.209600 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.732108820209149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4453 % Double Excitation Contribution (+/-): 1.2688 % / 2.2859 % ||T1||/||T2|| : 5.2088 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 | 37 | | 0.873621 | | 1 1 | 2 4 | 38 | | 0.356442 | | 1 1 | 3 4 | 39 | | -0.224967 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.043736 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.049438 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.043139 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.049999 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.043736 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.049438 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.043139 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.049999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196413 Printed all double excitations greater than 0.037708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8335 % Double Excitation Contribution (+/-): 1.0120 % / 1.1545 % ||T1||/||T2|| : 6.7200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 38 | | 0.206471 | | 2 2 | 1 1 | 49 | | 0.598233 | | 2 2 | 2 1 | 50 | | 0.290423 | | 3 3 | 1 1 | 54 | | 0.598233 | | 3 3 | 2 1 | 55 | | 0.290423 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.032425 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.035518 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.032961 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.032961 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.032425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.197822 Printed all double excitations greater than 0.029438 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9183 % Double Excitation Contribution (+/-): 1.0693 % / 2.0124 % ||T1||/||T2|| : 5.6080 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 | 37 | | 0.295952 | | 1 1 | 2 4 | 38 | | -0.839316 | | 1 1 | 3 4 | 39 | | -0.287854 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.041441 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | -0.037074 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | -0.045929 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.041441 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | -0.037074 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | -0.045929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.196894 Printed all double excitations greater than 0.035110 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= 0.332347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249133 6.779245 2 0.332343 9.043507 Converged root to diff. 0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.738212619355949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4549 % Double Excitation Contribution (+/-): 1.2649 % / 2.2802 % ||T1||/||T2|| : 5.2161 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 | 37 | | 0.873680 | | 1 1 | 2 4 | 38 | | 0.356439 | | 1 1 | 3 4 | 39 | | -0.224970 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.043651 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.049350 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.043081 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.049942 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.043651 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.049350 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.043081 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.049942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196423 Printed all double excitations greater than 0.037657 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8372 % Double Excitation Contribution (+/-): 1.0100 % / 1.1528 % ||T1||/||T2|| : 6.7257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 38 | | 0.206488 | | 2 2 | 1 1 | 49 | | 0.598254 | | 2 2 | 2 1 | 50 | | 0.290409 | | 3 3 | 1 1 | 54 | | 0.598254 | | 3 3 | 2 1 | 55 | | 0.290409 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.032398 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.035460 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.032921 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.032921 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.032398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.197825 Printed all double excitations greater than 0.029413 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249366 6.785589 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249368 6.785654 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.821187198698297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5945 % Double Excitation Contribution (+/-): 1.2038 % / 2.2016 % ||T1||/||T2|| : 5.3258 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 | 37 | | 0.873999 | | 1 1 | 2 4 | 38 | | 0.357485 | | 1 1 | 3 4 | 39 | | -0.224722 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.042275 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.048065 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.042180 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.049068 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.042275 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.048065 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.042180 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.049068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.196565 Printed all double excitations greater than 0.036908 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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= 0.360815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2717415569 7.3944639110 2 0.3235812986 8.8050950406 3 0.3630044766 9.8778542831 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.798813845538263 @@ 2 2 -106.746974103809038 @@ 2 3 -106.707550925837879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9049 % Double Excitation Contribution : 8.0951 % ||T1||/||T2|| : 3.3694 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 | 21 | | 0.861085 | | 1 2 | 2 1 | 22 | | 0.337888 | | 1 2 | 3 1 | 23 | | -0.212031 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.057196 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.065982 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.102769 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.106844 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.058339 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.058566 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.089634 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.089893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.191734 Printed all double excitations greater than 0.056904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7853 % Double Excitation Contribution : 8.2147 % ||T1||/||T2|| : 3.3426 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 | | 0.878437 | | 2 1 | 2 4 | 17 | | 0.358346 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.066660 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.094149 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.099256 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.062379 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.091612 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.097170 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.068016 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.067199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.191609 Printed all double excitations greater than 0.057323 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6545 % Double Excitation Contribution : 7.3455 % ||T1||/||T2|| : 3.5516 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 | 21 | | -0.288276 | | 1 2 | 2 1 | 22 | | 0.858325 | | 1 2 | 3 1 | 23 | | 0.274847 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.062227 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.088754 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.104123 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.058996 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.076109 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.084472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.192514 Printed all double excitations greater than 0.054205 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= 0.363004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271739 7.394383 2 0.323575 8.804913 3 0.363003 9.877823 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.707552075150545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8989 % Double Excitation Contribution : 8.1011 % ||T1||/||T2|| : 3.3681 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 | 21 | | 0.861057 | | 1 2 | 2 1 | 22 | | 0.337868 | | 1 2 | 3 1 | 23 | | -0.212036 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.057230 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.066023 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.102818 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.106877 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.058341 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.058607 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.089682 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.089925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.191728 Printed all double excitations greater than 0.056925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7788 % Double Excitation Contribution : 8.2212 % ||T1||/||T2|| : 3.3412 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 | | 0.878398 | | 2 1 | 2 4 | 17 | | 0.358347 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.066707 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.094203 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.099292 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.062426 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.091667 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.097207 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.068055 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.067205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.191602 Printed all double excitations greater than 0.057345 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6496 % Double Excitation Contribution : 7.3504 % ||T1||/||T2|| : 3.5503 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 | 21 | | -0.288256 | | 1 2 | 2 1 | 22 | | 0.858309 | | 1 2 | 3 1 | 23 | | 0.274836 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.062261 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.088791 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.104151 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.059000 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.076148 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.084500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.192509 Printed all double excitations greater than 0.054223 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= 0.323575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271788 7.395735 2 0.323658 8.807174 Converged root to diff. -0.000083 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.746897687711240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0031 % Double Excitation Contribution : 7.9969 % ||T1||/||T2|| : 3.3919 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 | 21 | | 0.861565 | | 1 2 | 2 1 | 22 | | 0.338055 | | 1 2 | 3 1 | 23 | | -0.212097 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.056660 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.065311 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.102003 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.106319 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.058405 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.057776 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.088737 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.089300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.191837 Printed all double excitations greater than 0.056557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8957 % Double Excitation Contribution : 8.1043 % ||T1||/||T2|| : 3.3674 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 | | 0.879013 | | 2 1 | 2 4 | 17 | | 0.358443 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.065843 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.093152 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.098590 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.061482 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.090579 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.096489 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.067439 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.067244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.191725 Printed all double excitations greater than 0.056936 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.271788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271848 7.397362 Converged root to diff. -0.000060 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.798707348948767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1305 % Double Excitation Contribution : 7.8695 % ||T1||/||T2|| : 3.4216 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 | 21 | | 0.862156 | | 1 2 | 2 1 | 22 | | 0.338352 | | 1 2 | 3 1 | 23 | | -0.212155 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.064441 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.100998 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.105625 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.058486 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.056750 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.087562 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.088515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.191969 Printed all double excitations greater than 0.056105 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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= 0.356731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2696114006 7.3364994098 2 0.3216901535 8.7536343640 3 0.3593367146 9.7780494014 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.800944001828981 @@ 2 2 -106.748865248934166 @@ 2 3 -106.711218687866690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2300 % Double Excitation Contribution (+/-): 0.7666 % / 2.0035 % ||T1||/||T2|| : 5.9246 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 | 21 | | 0.874023 | | 1 2 | 2 1 | 22 | | 0.368525 | | 1 2 | 3 1 | 23 | | -0.210441 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.049153 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.052924 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.040122 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.045704 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.039612 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.045673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197210 Printed all double excitations greater than 0.033287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9554 % Double Excitation Contribution (+/-): 0.9886 % / 2.0560 % ||T1||/||T2|| : 5.6431 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 | | 0.892479 | | 2 1 | 2 4 | 17 | | 0.385527 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.045742 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041398 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049413 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.042511 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.046438 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043053 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196932 Printed all double excitations greater than 0.034898 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4798 % Double Excitation Contribution (+/-): 0.6777 % / 1.8425 % ||T1||/||T2|| : 6.2193 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 | 21 | | -0.321478 | | 1 2 | 2 1 | 22 | | 0.860276 | | 1 2 | 3 1 | 23 | | 0.290392 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.043965 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.048970 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | -0.033724 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.037954 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.035133 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.042648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.197464 Printed all double excitations greater than 0.031750 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= 0.359337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269604 7.336303 2 0.321682 8.753409 3 0.359336 9.778017 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.711219867401581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2271 % Double Excitation Contribution (+/-): 0.7673 % / 2.0055 % ||T1||/||T2|| : 5.9214 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 | 21 | | 0.874022 | | 1 2 | 2 1 | 22 | | 0.368486 | | 1 2 | 3 1 | 23 | | -0.210453 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.049183 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.052943 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.040150 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.045739 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.039627 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.045696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197208 Printed all double excitations greater than 0.033304 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9521 % Double Excitation Contribution (+/-): 0.9898 % / 2.0581 % ||T1||/||T2|| : 5.6400 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 | | 0.892454 | | 2 1 | 2 4 | 17 | | 0.385537 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.045778 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041421 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049438 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.042545 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.046473 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043075 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196929 Printed all double excitations greater than 0.034916 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4777 % Double Excitation Contribution (+/-): 0.6784 % / 1.8439 % ||T1||/||T2|| : 6.2166 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 | 21 | | -0.321452 | | 1 2 | 2 1 | 22 | | 0.860274 | | 1 2 | 3 1 | 23 | | 0.290382 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.043988 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.048983 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | -0.033748 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.037978 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.035149 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.042662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197462 Printed all double excitations greater than 0.031764 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= 0.321682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269626 7.336891 2 0.321742 8.755054 Converged root to diff. -0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.748813091361754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2669 % Double Excitation Contribution (+/-): 0.7537 % / 1.9794 % ||T1||/||T2|| : 5.9656 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 | 21 | | 0.874201 | | 1 2 | 2 1 | 22 | | 0.368570 | | 1 2 | 3 1 | 23 | | -0.210485 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.048770 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.052661 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.039665 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.045276 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.039310 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.045387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197248 Printed all double excitations greater than 0.033064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9997 % Double Excitation Contribution (+/-): 0.9719 % / 2.0285 % ||T1||/||T2|| : 5.6859 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 | | 0.892708 | | 2 1 | 2 4 | 17 | | 0.385546 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.045254 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041069 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049086 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.041978 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.045938 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.042708 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.048969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196977 Printed all double excitations greater than 0.034643 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.269626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269665 7.337950 Converged root to diff. -0.000039 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.800890682430307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3188 % Double Excitation Contribution (+/-): 0.7353 % / 1.9459 % ||T1||/||T2|| : 6.0247 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 | 21 | | 0.874263 | | 1 2 | 2 1 | 22 | | 0.369053 | | 1 2 | 3 1 | 23 | | -0.210369 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.048226 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.052282 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.038999 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.044675 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.038863 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.044977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197301 Printed all double excitations greater than 0.032749 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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= 0.360815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2717415569 7.3944639110 2 0.3235812986 8.8050950406 3 0.3630044766 9.8778542831 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.798813845538263 @@ 3 2 -106.746974103809038 @@ 3 3 -106.707550925837879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9049 % Double Excitation Contribution : 8.0951 % ||T1||/||T2|| : 3.3694 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 | 23 | | 0.861085 | | 1 3 | 2 1 | 24 | | 0.337888 | | 1 3 | 3 1 | 25 | | -0.212031 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.089893 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.065982 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.102769 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.106844 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.058339 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.057196 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.058566 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.089634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.191734 Printed all double excitations greater than 0.056904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7853 % Double Excitation Contribution : 8.2147 % ||T1||/||T2|| : 3.3426 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 | | 0.878437 | | 3 1 | 2 4 | 17 | | 0.358346 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.062379 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.091612 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.097170 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.066660 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.094149 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.099256 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.068016 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.067199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.191609 Printed all double excitations greater than 0.057323 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6545 % Double Excitation Contribution : 7.3455 % ||T1||/||T2|| : 3.5516 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 | 23 | | -0.288276 | | 1 3 | 2 1 | 24 | | 0.858325 | | 1 3 | 3 1 | 25 | | 0.274847 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.076109 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.084472 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.062227 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.088754 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.104123 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.058996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.192514 Printed all double excitations greater than 0.054205 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= 0.363004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271739 7.394383 2 0.323575 8.804913 3 0.363003 9.877823 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.707552075150545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8989 % Double Excitation Contribution : 8.1011 % ||T1||/||T2|| : 3.3681 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 | 23 | | 0.861057 | | 1 3 | 2 1 | 24 | | 0.337868 | | 1 3 | 3 1 | 25 | | -0.212036 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.089925 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.066023 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.102818 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.106877 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.058341 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.057230 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.058607 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.089682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.191728 Printed all double excitations greater than 0.056925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7788 % Double Excitation Contribution : 8.2212 % ||T1||/||T2|| : 3.3412 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 | | 0.878398 | | 3 1 | 2 4 | 17 | | 0.358347 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.062426 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.091667 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.097207 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.066707 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.094203 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.099292 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.068055 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.067205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.191602 Printed all double excitations greater than 0.057345 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6496 % Double Excitation Contribution : 7.3504 % ||T1||/||T2|| : 3.5503 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 | 23 | | -0.288256 | | 1 3 | 2 1 | 24 | | 0.858309 | | 1 3 | 3 1 | 25 | | 0.274836 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.076148 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.084500 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.062261 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.088791 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.104151 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.059000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.192509 Printed all double excitations greater than 0.054223 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= 0.323575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271788 7.395735 2 0.323658 8.807174 Converged root to diff. -0.000083 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.746897687711240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0031 % Double Excitation Contribution : 7.9969 % ||T1||/||T2|| : 3.3919 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 | 23 | | 0.861565 | | 1 3 | 2 1 | 24 | | 0.338055 | | 1 3 | 3 1 | 25 | | -0.212097 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.089300 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.065311 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.102003 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.106319 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.058405 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.056660 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.057776 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.088737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.191837 Printed all double excitations greater than 0.056557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8957 % Double Excitation Contribution : 8.1043 % ||T1||/||T2|| : 3.3674 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 | | 0.879013 | | 3 1 | 2 4 | 17 | | 0.358443 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.061482 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.090579 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.096489 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.065843 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.093152 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.098590 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.067439 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.067244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.191725 Printed all double excitations greater than 0.056936 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.271788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.271848 7.397362 Converged root to diff. -0.000060 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.798707348948767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1305 % Double Excitation Contribution : 7.8695 % ||T1||/||T2|| : 3.4216 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 | 23 | | 0.862156 | | 1 3 | 2 1 | 24 | | 0.338352 | | 1 3 | 3 1 | 25 | | -0.212155 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.088515 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.064441 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.100998 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.105625 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.058486 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.056750 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.087562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.191969 Printed all double excitations greater than 0.056105 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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= 0.356731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2696114006 7.3364994098 2 0.3216901535 8.7536343640 3 0.3593367146 9.7780494014 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.800944001828967 @@ 3 2 -106.748865248934166 @@ 3 3 -106.711218687866690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2300 % Double Excitation Contribution (+/-): 0.7666 % / 2.0035 % ||T1||/||T2|| : 5.9246 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 | 23 | | 0.874023 | | 1 3 | 2 1 | 24 | | 0.368525 | | 1 3 | 3 1 | 25 | | -0.210441 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.045673 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.049153 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.052924 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.045704 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.040122 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.039612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197210 Printed all double excitations greater than 0.033287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9554 % Double Excitation Contribution (+/-): 0.9886 % / 2.0560 % ||T1||/||T2|| : 5.6431 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 | | 0.892479 | | 3 1 | 2 4 | 17 | | 0.385527 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.046438 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049304 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.045742 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041398 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049413 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.042511 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.043053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196932 Printed all double excitations greater than 0.034898 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4798 % Double Excitation Contribution (+/-): 0.6777 % / 1.8425 % ||T1||/||T2|| : 6.2193 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 | 23 | | -0.321478 | | 1 3 | 2 1 | 24 | | 0.860276 | | 1 3 | 3 1 | 25 | | 0.290392 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.037954 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.042648 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.043965 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.048970 | | 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | 0.033724 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.035133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.197464 Printed all double excitations greater than 0.031750 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= 0.359337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269604 7.336303 2 0.321682 8.753409 3 0.359336 9.778017 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.711219867401567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2271 % Double Excitation Contribution (+/-): 0.7673 % / 2.0055 % ||T1||/||T2|| : 5.9214 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 | 23 | | 0.874022 | | 1 3 | 2 1 | 24 | | 0.368486 | | 1 3 | 3 1 | 25 | | -0.210453 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.045696 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.049183 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.052943 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.045739 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.040150 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.039627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197208 Printed all double excitations greater than 0.033304 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9521 % Double Excitation Contribution (+/-): 0.9898 % / 2.0581 % ||T1||/||T2|| : 5.6400 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 | | 0.892454 | | 3 1 | 2 4 | 17 | | 0.385537 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.046473 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049328 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.045778 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041421 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049438 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.042545 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.043075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196929 Printed all double excitations greater than 0.034916 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4777 % Double Excitation Contribution (+/-): 0.6784 % / 1.8439 % ||T1||/||T2|| : 6.2166 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 | 23 | | -0.321452 | | 1 3 | 2 1 | 24 | | 0.860274 | | 1 3 | 3 1 | 25 | | 0.290382 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.037978 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.042662 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.043988 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.048983 | | 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | 0.033748 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.035149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197462 Printed all double excitations greater than 0.031764 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= 0.321682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269626 7.336891 2 0.321742 8.755054 Converged root to diff. -0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.748813091361754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2669 % Double Excitation Contribution (+/-): 0.7537 % / 1.9794 % ||T1||/||T2|| : 5.9656 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 | 23 | | 0.874201 | | 1 3 | 2 1 | 24 | | 0.368570 | | 1 3 | 3 1 | 25 | | -0.210485 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.045387 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.048770 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.052661 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.045276 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.039665 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.039310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197248 Printed all double excitations greater than 0.033064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9997 % Double Excitation Contribution (+/-): 0.9719 % / 2.0285 % ||T1||/||T2|| : 5.6859 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 | | 0.892708 | | 3 1 | 2 4 | 17 | | 0.385546 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.045938 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.048969 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.045254 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041069 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049086 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.041978 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.042708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196977 Printed all double excitations greater than 0.034643 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.269626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269665 7.337950 Converged root to diff. -0.000039 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.800890682430307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3188 % Double Excitation Contribution (+/-): 0.7353 % / 1.9459 % ||T1||/||T2|| : 6.0247 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 | 23 | | 0.874263 | | 1 3 | 2 1 | 24 | | 0.369053 | | 1 3 | 3 1 | 25 | | -0.210369 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.044977 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.048226 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.052282 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.044675 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.038999 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.038863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197301 Printed all double excitations greater than 0.032749 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 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= 0.445376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3424809013 9.3193793902 2 0.3441156096 9.3638620661 3 0.4465292064 12.1506777963 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.728074501141521 @@ 4 2 -106.726439792831172 @@ 4 3 -106.624026196053279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2702 % Double Excitation Contribution : 7.7298 % ||T1||/||T2|| : 3.4550 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 | 14 | | 0.624439 | | 2 3 | 2 1 | 15 | | 0.250167 | | 3 2 | 1 1 | 9 | | 0.624439 | | 3 2 | 2 1 | 10 | | 0.250167 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.069734 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.075652 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.062964 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.065320 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.062964 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.065320 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.069734 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.075652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.192115 Printed all double excitations greater than 0.055605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5051 % Double Excitation Contribution : 7.4949 % ||T1||/||T2|| : 3.5132 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 | 14 | | 0.625860 | | 2 3 | 2 1 | 15 | | 0.248989 | | 3 2 | 1 1 | 9 | | -0.625860 | | 3 2 | 2 1 | 10 | | -0.248989 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.068710 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.075173 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.063053 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.065412 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.063053 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.065412 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.068710 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.075173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.192359 Printed all double excitations greater than 0.054754 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4896 % Double Excitation Contribution : 7.5104 % ||T1||/||T2|| : 3.5092 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 | 14 | | -0.256794 | | 2 3 | 2 1 | 15 | | 0.623988 | | 3 2 | 1 1 | 9 | | -0.256794 | | 3 2 | 2 1 | 10 | | 0.623986 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.066856 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.062452 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.071241 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.072702 | | 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.066857 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.062452 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.071241 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.072702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.192343 Printed all double excitations greater than 0.054810 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= 0.446529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342481 9.319378 2 0.344116 9.363866 3 0.446530 12.150693 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.624025645329255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2702 % Double Excitation Contribution : 7.7298 % ||T1||/||T2|| : 3.4550 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 | 14 | | 0.624438 | | 2 3 | 2 1 | 15 | | 0.250169 | | 3 2 | 1 1 | 9 | | 0.624438 | | 3 2 | 2 1 | 10 | | 0.250169 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.069734 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.075652 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.062964 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.065319 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.062964 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.065319 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.069734 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.075652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.192115 Printed all double excitations greater than 0.055605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5051 % Double Excitation Contribution : 7.4949 % ||T1||/||T2|| : 3.5132 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 | 14 | | 0.625860 | | 2 3 | 2 1 | 15 | | 0.248989 | | 3 2 | 1 1 | 9 | | -0.625860 | | 3 2 | 2 1 | 10 | | -0.248989 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.068710 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.075173 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.063053 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.065412 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.063053 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.065412 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.068710 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.075173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.192359 Printed all double excitations greater than 0.054754 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4896 % Double Excitation Contribution : 7.5104 % ||T1||/||T2|| : 3.5092 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 | 14 | | -0.256798 | | 2 3 | 2 1 | 15 | | 0.623986 | | 3 2 | 1 1 | 9 | | -0.256798 | | 3 2 | 2 1 | 10 | | 0.623984 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.066856 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.062452 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.071241 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.072702 | | 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.066856 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.062452 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.071241 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.072702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.192343 Printed all double excitations greater than 0.054810 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= 0.344116 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342538 9.320937 2 0.344157 9.364994 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.726398192648858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4907 % Double Excitation Contribution : 7.5093 % ||T1||/||T2|| : 3.5095 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 | 14 | | 0.625270 | | 2 3 | 2 1 | 15 | | 0.250275 | | 3 2 | 1 1 | 9 | | 0.625270 | | 3 2 | 2 1 | 10 | | 0.250275 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.068374 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.074719 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.061434 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.064292 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.061434 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.064292 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.068374 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.074719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.192344 Printed all double excitations greater than 0.054806 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7312 % Double Excitation Contribution : 7.2688 % ||T1||/||T2|| : 3.5717 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 | 14 | | 0.626637 | | 2 3 | 2 1 | 15 | | 0.249247 | | 3 2 | 1 1 | 9 | | -0.626637 | | 3 2 | 2 1 | 10 | | -0.249247 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.067296 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.074223 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.061491 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.064363 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.061491 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.064363 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.067296 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.074223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.192594 Printed all double excitations greater than 0.053922 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.342538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342538 9.320920 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.728017894402925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4936 % Double Excitation Contribution : 7.5064 % ||T1||/||T2|| : 3.5103 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 | 14 | | 0.625274 | | 2 3 | 2 1 | 15 | | 0.250293 | | 3 2 | 1 1 | 9 | | 0.625274 | | 3 2 | 2 1 | 10 | | 0.250293 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.068353 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.074705 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.061417 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.064278 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.061417 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.064278 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.068353 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.074705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.192347 Printed all double excitations greater than 0.054796 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 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= 0.441546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3392529216 9.2315415939 2 0.3435872315 9.3494841648 3 0.4432710685 12.0620193550 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.731302480855604 @@ 4 2 -106.726968170995107 @@ 4 3 -106.627284333919178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5885 % Double Excitation Contribution (+/-): 0.5550 % / 1.8564 % ||T1||/||T2|| : 6.3615 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 | 14 | | 0.631325 | | 2 3 | 2 1 | 15 | | 0.275227 | | 3 2 | 1 1 | 9 | | 0.631325 | | 3 2 | 2 1 | 10 | | 0.275227 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.034475 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.037801 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.032249 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.032249 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.034475 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.037801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.197574 Printed all double excitations greater than 0.031058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4561 % Double Excitation Contribution (+/-): 0.5915 % / 1.9523 % ||T1||/||T2|| : 6.1895 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 | 14 | | -0.640999 | | 2 3 | 2 1 | 15 | | -0.258179 | | 3 2 | 1 1 | 9 | | 0.640999 | | 3 2 | 2 1 | 10 | | 0.258179 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.035757 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.038838 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.032894 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.032894 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.035757 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.038838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.197440 Printed all double excitations greater than 0.031899 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4950 % Double Excitation Contribution (+/-): 0.6466 % / 1.8584 % ||T1||/||T2|| : 6.2386 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 | 14 | | -0.284305 | | 2 3 | 2 1 | 15 | | 0.628496 | | 3 2 | 1 1 | 9 | | -0.284305 | | 3 2 | 2 1 | 10 | | 0.628495 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 1 8 1 3 | 14 32 | (-) 1728 | 0.032386 | | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.035824 | | 4 2 1 2 | 1 1 2 1 | 3 49 | (-) 2023 | 0.032386 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.035824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197479 Printed all double excitations greater than 0.031654 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= 0.443271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339266 9.231886 2 0.343600 9.349831 3 0.443283 12.062353 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.627272065546208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5886 % Double Excitation Contribution (+/-): 0.5550 % / 1.8564 % ||T1||/||T2|| : 6.3615 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 | 14 | | 0.631318 | | 2 3 | 2 1 | 15 | | 0.275242 | | 3 2 | 1 1 | 9 | | 0.631318 | | 3 2 | 2 1 | 10 | | 0.275242 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.034475 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.037800 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.032248 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.032248 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.034475 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.037800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.197574 Printed all double excitations greater than 0.031058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4561 % Double Excitation Contribution (+/-): 0.5915 % / 1.9523 % ||T1||/||T2|| : 6.1895 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 | 14 | | -0.640999 | | 2 3 | 2 1 | 15 | | -0.258179 | | 3 2 | 1 1 | 9 | | 0.640999 | | 3 2 | 2 1 | 10 | | 0.258179 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.035757 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.038838 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.032894 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.032894 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.035757 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.038838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.197440 Printed all double excitations greater than 0.031899 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4950 % Double Excitation Contribution (+/-): 0.6466 % / 1.8584 % ||T1||/||T2|| : 6.2386 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 | 14 | | -0.284325 | | 2 3 | 2 1 | 15 | | 0.628488 | | 3 2 | 1 1 | 9 | | -0.284325 | | 3 2 | 2 1 | 10 | | 0.628487 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 1 8 1 3 | 14 32 | (-) 1728 | 0.032386 | | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.035823 | | 4 2 1 2 | 1 1 2 1 | 3 49 | (-) 2023 | 0.032386 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.035823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197479 Printed all double excitations greater than 0.031654 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= 0.343600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339258 9.231667 2 0.343618 9.350309 Converged root to diff. -0.000018 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.726937872766499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6673 % Double Excitation Contribution (+/-): 0.5345 % / 1.7982 % ||T1||/||T2|| : 6.4706 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 | 14 | | 0.631574 | | 2 3 | 2 1 | 15 | | 0.275331 | | 3 2 | 1 1 | 9 | | 0.631574 | | 3 2 | 2 1 | 10 | | 0.275331 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.033765 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.037313 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.031716 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.031716 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.033765 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.037313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197654 Printed all double excitations greater than 0.030547 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5373 % Double Excitation Contribution (+/-): 0.5694 % / 1.8933 % ||T1||/||T2|| : 6.2933 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 | 14 | | -0.641350 | | 2 3 | 2 1 | 15 | | -0.258102 | | 3 2 | 1 1 | 9 | | 0.641350 | | 3 2 | 2 1 | 10 | | 0.258102 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.035045 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.038345 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.032364 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.032364 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.035045 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.038345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.197522 Printed all double excitations greater than 0.031386 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.339258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339254 9.231566 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.731301593761373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6702 % Double Excitation Contribution (+/-): 0.5337 % / 1.7961 % ||T1||/||T2|| : 6.4747 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 | 14 | | 0.631587 | | 2 3 | 2 1 | 15 | | 0.275334 | | 3 2 | 1 1 | 9 | | 0.631587 | | 3 2 | 2 1 | 10 | | 0.275334 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.033731 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.037292 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.031697 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.031697 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.033731 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.037292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197656 Printed all double excitations greater than 0.030527 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.8559768347 Total MP2 energy: -107.0670310917 Total CC2 energy: -107.0705124785 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2139214 | 5.82110 | 46950.326 | 92.47 | | ^1A1 | 2 | 0.3040323 | 8.27314 | 66727.375 | 92.84 | | ^1A1 | 3 | 0.3157424 | 8.59179 | 69297.446 | 93.50 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2132657 | 5.80325 | 46806.405 | 96.96 | | ^3A1 | 2 | 0.3010396 | 8.19170 | 66070.558 | 97.17 | | ^3A1 | 3 | 0.3084982 | 8.39466 | 67707.522 | 97.80 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2435272 | 6.62671 | 53448.033 | 92.80 | | ^1B1 | 2 | 0.2877475 | 7.83001 | 63153.279 | 92.56 | | ^1B1 | 3 | 0.3342293 | 9.09484 | 73354.859 | 93.28 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2426273 | 6.60222 | 53250.536 | 97.49 | | ^3B1 | 2 | 0.2865057 | 7.79622 | 62880.741 | 97.11 | | ^3B1 | 3 | 0.3309964 | 9.00687 | 72645.316 | 97.58 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2435272 | 6.62671 | 53448.033 | 92.80 | | ^1B2 | 2 | 0.2877475 | 7.83001 | 63153.279 | 92.56 | | ^1B2 | 3 | 0.3342293 | 9.09484 | 73354.859 | 93.28 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2426273 | 6.60222 | 53250.536 | 97.49 | | ^3B2 | 2 | 0.2865057 | 7.79622 | 62880.741 | 97.11 | | ^3B2 | 3 | 0.3309964 | 9.00687 | 72645.316 | 97.58 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3157432 | 8.59181 | 69297.620 | 92.98 | | ^1A2 | 2 | 0.3172009 | 8.63147 | 69617.542 | 93.26 | | ^1A2 | 3 | 0.4219357 | 11.48146 | 92604.190 | 93.33 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3135011 | 8.53080 | 68805.543 | 97.66 | | ^3A2 | 2 | 0.3166677 | 8.61697 | 69500.536 | 97.52 | | ^3A2 | 3 | 0.4186194 | 11.39121 | 91876.341 | 97.72 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.8565910495 2 ^1A1 -106.7664801848 3 ^1A1 -106.7547700812 1 ^3A1 -106.8572468033 2 ^3A1 -106.7694728622 3 ^3A1 -106.7620143046 1 ^1B1 -106.8269853214 2 ^1B1 -106.7827649629 3 ^1B1 -106.7362831448 1 ^3B1 -106.8278851827 2 ^3B1 -106.7840067390 3 ^3B1 -106.7395160594 1 ^1B2 -106.8269853214 2 ^1B2 -106.7827649629 3 ^1B2 -106.7362831448 1 ^3B2 -106.8278851827 2 ^3B2 -106.7840067390 3 ^3B2 -106.7395160594 1 ^1A2 -106.7547692876 2 ^1A2 -106.7533116167 3 ^1A2 -106.6485767394 1 ^3A2 -106.7570113529 2 ^3A2 -106.7538447341 3 ^3A2 -106.6518930649 Total SCF energy: -106.8559768347 Total RSTAR energy: -107.0705124785 Total CCSD energy: -107.0671860316 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2531922 | 6.88971 | 55569.272 | 95.46 | | ^1A1 | 2 | 0.3410889 | 9.28150 | 74860.371 | 95.58 | | ^1A1 | 3 | 0.3423132 | 9.31481 | 75129.054 | 95.64 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2513436 | 6.83941 | 55163.541 | 98.36 | | ^3A1 | 2 | 0.3292056 | 8.95814 | 72252.273 | 98.74 | | ^3A1 | 3 | 0.3378490 | 9.19334 | 74149.294 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2715441 | 7.38909 | 59597.031 | 95.29 | | ^1B1 | 2 | 0.3245898 | 8.83254 | 71239.223 | 95.50 | | ^1B1 | 3 | 0.3608149 | 9.81827 | 79189.717 | 95.56 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2682919 | 7.30060 | 58883.275 | 98.51 | | ^3B1 | 2 | 0.3220746 | 8.76410 | 70687.203 | 98.46 | | ^3B1 | 3 | 0.3567309 | 9.70714 | 78293.378 | 98.57 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2715441 | 7.38909 | 59597.031 | 95.29 | | ^1B2 | 2 | 0.3245898 | 8.83254 | 71239.223 | 95.50 | | ^1B2 | 3 | 0.3608149 | 9.81827 | 79189.717 | 95.56 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2682919 | 7.30060 | 58883.275 | 98.51 | | ^3B2 | 2 | 0.3220746 | 8.76410 | 70687.203 | 98.46 | | ^3B2 | 3 | 0.3567309 | 9.70714 | 78293.378 | 98.57 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3410891 | 9.28151 | 74860.403 | 95.30 | | ^1A2 | 2 | 0.3425689 | 9.32177 | 75185.180 | 95.57 | | ^1A2 | 3 | 0.4453757 | 12.11929 | 97748.673 | 95.35 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3369791 | 9.16967 | 73958.371 | 98.63 | | ^3A2 | 2 | 0.3418801 | 9.30303 | 75034.018 | 98.54 | | ^3A2 | 3 | 0.4415457 | 12.01507 | 96908.085 | 98.58 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.8139937976 2 ^1A1 -106.7260970828 3 ^1A1 -106.7248728724 1 ^3A1 -106.8158424419 2 ^3A1 -106.7379804519 3 ^3A1 -106.7293369877 1 ^1B1 -106.7956419780 2 ^1B1 -106.7425962439 3 ^1B1 -106.7063711269 1 ^3B1 -106.7988940879 2 ^3B1 -106.7451114337 3 ^3B1 -106.7104551480 1 ^1B2 -106.7956419780 2 ^1B2 -106.7425962439 3 ^1B2 -106.7063711269 1 ^3B2 -106.7988940879 2 ^3B2 -106.7451114337 3 ^3B2 -106.7104551480 1 ^1A2 -106.7260969372 2 ^1A2 -106.7246171406 3 ^1A2 -106.6218103008 1 ^3A2 -106.7302068948 2 ^3A2 -106.7253058858 3 ^3A2 -106.6256403036 Total SCF energy: -106.8559768347 Total RSTAR energy: -107.0671860316 Total CC3 energy: -107.0705554025 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2507402 | 6.82299 | 55031.116 | 91.56 | | ^1A1 | 2 | 0.3419108 | 9.30387 | 75040.747 | 92.08 | | ^1A1 | 3 | 0.3425378 | 9.32093 | 75178.360 | 93.03 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2493682 | 6.78565 | 54729.994 | 96.59 | | ^3A1 | 2 | 0.3323428 | 9.04351 | 72940.809 | 97.84 | | ^3A1 | 3 | 0.3384466 | 9.20960 | 74280.438 | 96.92 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2718481 | 7.39736 | 59663.751 | 92.13 | | ^1B1 | 2 | 0.3236577 | 8.80717 | 71034.657 | 91.90 | | ^1B1 | 3 | 0.3630033 | 9.87782 | 79670.021 | 92.65 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2696647 | 7.33795 | 59184.564 | 97.32 | | ^3B1 | 2 | 0.3217423 | 8.75505 | 70614.274 | 97.00 | | ^3B1 | 3 | 0.3593355 | 9.77802 | 78865.033 | 97.48 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2718481 | 7.39736 | 59663.751 | 92.13 | | ^1B2 | 2 | 0.3236577 | 8.80717 | 71034.657 | 91.90 | | ^1B2 | 3 | 0.3630033 | 9.87782 | 79670.021 | 92.65 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2696647 | 7.33795 | 59184.564 | 97.32 | | ^3B2 | 2 | 0.3217423 | 8.75505 | 70614.274 | 97.00 | | ^3B2 | 3 | 0.3593355 | 9.77802 | 78865.033 | 97.48 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3425375 | 9.32092 | 75178.293 | 92.49 | | ^1A2 | 2 | 0.3441572 | 9.36499 | 75533.776 | 92.73 | | ^1A2 | 3 | 0.4465298 | 12.15069 | 98001.953 | 92.49 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3392538 | 9.23157 | 74457.604 | 97.67 | | ^3A2 | 2 | 0.3436175 | 9.35031 | 75415.330 | 97.54 | | ^3A2 | 3 | 0.4432833 | 12.06235 | 97289.446 | 97.50 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.8198151864 2 ^1A1 -106.7286445994 3 ^1A1 -106.7280175859 1 ^3A1 -106.8211871987 2 ^3A1 -106.7382126194 3 ^3A1 -106.7321088202 1 ^1B1 -106.7987073489 2 ^1B1 -106.7468976877 3 ^1B1 -106.7075520752 1 ^3B1 -106.8008906824 2 ^3B1 -106.7488130914 3 ^3B1 -106.7112198674 1 ^1B2 -106.7987073489 2 ^1B2 -106.7468976877 3 ^1B2 -106.7075520752 1 ^3B2 -106.8008906824 2 ^3B2 -106.7488130914 3 ^3B2 -106.7112198674 1 ^1A2 -106.7280178944 2 ^1A2 -106.7263981926 3 ^1A2 -106.6240256453 1 ^3A2 -106.7313015938 2 ^3A2 -106.7269378728 3 ^3A2 -106.6272720655 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 997.714 134.939 Date and time (Linux) : Wed Oct 9 16:43:00 2019 Host name : nazare076.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 16 minutes 38 seconds Total wall time used in DALTON: 2 minutes 15 seconds Date and time (Linux) : Wed Oct 9 16:43:00 2019 Host name : nazare076.cluster