************************************************************************ *************** 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 16:40:15 2019 Host name : nazare066.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 2.200 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 0.59333316 Isotope 1 3 : 0.00000000 0.00000000 -1.60666684 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 -1.6066668363 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5933331637 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 : 1.164190 0.000000 Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.164190 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 6.944495 0.000000 1.000000 0.000000 IC 6.944495 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 72774.05 MHz ( 2.427481 cm-1) @ Nuclear repulsion energy : 12.272727272727 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 0.51999796 1.32170291 4.40872634 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383339 -2.600237 -1.544705 -0.675760 -0.180168 -0.104991 Huckel EWMO eigenvalues for symmetry : 2 -0.740306 -0.119694 Huckel EWMO eigenvalues for symmetry : 3 -0.740306 -0.119694 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:40:15 2019 Host name : nazare066.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 -106.716247247 1.50D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.968725 @ MULPOP Li 0.64; F -0.64; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.794239300 6.40D-01 -7.80D-02 4 1 1 0 Virial theorem: -V/T = 1.999322 @ MULPOP Li 0.54; F -0.54; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.811482325 1.01D-01 -1.72D-02 4 1 1 0 Virial theorem: -V/T = 1.989080 @ MULPOP Li 0.62; F -0.62; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.813185102 2.85D-02 -1.70D-03 4 1 1 0 Virial theorem: -V/T = 1.989952 @ MULPOP Li 0.63; F -0.63; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.813374923 5.46D-03 -1.90D-04 4 1 1 0 Virial theorem: -V/T = 1.989885 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 6 -106.813382398 1.02D-03 -7.47D-06 4 1 1 0 Virial theorem: -V/T = 1.989876 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 7 -106.813382551 2.20D-04 -1.53D-07 4 1 1 0 Virial theorem: -V/T = 1.989890 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 8 -106.813382556 2.69D-05 -5.01D-09 4 1 1 0 Virial theorem: -V/T = 1.989887 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 9 -106.813382556 3.12D-06 -1.36D-10 4 1 1 0 Virial theorem: -V/T = 1.989888 @ MULPOP Li 0.63; F -0.63; ----------------------------------------------------------------------------- @ 10 -106.813382556 7.48D-07 -1.59D-12 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.813382556255 7.48D-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 -26.12515726 -2.43192019 -1.41508951 -0.52220626 0.00804166 0.08347810 0.15623626 0.32047555 0.37629721 0.51621411 0.78219535 1.84870200 2.43739726 4.08696193 4.10862219 8.36095615 2 B1 -0.52419740 0.05360730 0.22357258 0.45143950 1.84426618 4.07417822 3 B2 -0.52419740 0.05360730 0.22357258 0.45143950 1.84426618 4.07417822 4 A2 0.37629721 4.10862219 E(LUMO) : 0.00804166 au (symmetry 1) - E(HOMO) : -0.52220626 au (symmetry 1) ------------------------------------------ gap : 0.53024792 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: -106.813382556255 @ Nuclear repulsion: 12.272727272727 @ Electronic energy: -119.086109828982 @ Final gradient norm: 0.000000747834 Date and time (Linux) : Wed Oct 9 16:40:15 2019 Host name : nazare066.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 0.0007 0.9777 0.2597 -0.3279 0.1404 0.1905 0.2843 2 Li :s 0.0016 0.0089 0.0502 -0.2024 0.0608 0.2534 0.9765 3 Li :s -0.0002 -0.0028 0.0044 -0.0652 -0.9216 -0.5629 -1.5048 4 Li :pz 0.0008 -0.0030 -0.0450 0.0519 0.1156 0.4405 -0.7544 5 Li :pz -0.0002 0.0015 0.0098 -0.0539 0.4855 -1.0616 0.3530 6 Li :dxx -0.0003 -0.0023 -0.0162 0.0637 0.0168 -0.0833 0.1282 7 Li :dyy -0.0003 -0.0023 -0.0162 0.0637 0.0168 -0.0833 0.1282 8 Li :dzz -0.0000 -0.0019 -0.0250 0.0375 -0.0073 0.0363 0.2235 9 F :s 1.0007 -0.0027 0.0102 -0.0032 -0.0051 0.0123 -0.0148 10 F :s 0.0047 0.1066 -0.9397 -0.0557 0.0170 0.1125 -0.0214 11 F :s -0.0027 -0.0181 -0.0390 0.0365 0.0610 -0.1304 0.1588 12 F :pz -0.0005 -0.0651 0.0556 -0.9801 0.0166 0.0690 0.0524 13 F :pz 0.0005 0.0183 0.0201 -0.0636 -0.0217 0.0544 -0.1315 Orbital 8 9 10 11 12 13 14 1 Li :s 0.3618 0.0000 0.4802 -1.4812 0.7534 0.9990 0.1520 2 Li :s 0.8197 0.0000 1.1143 -5.1259 1.3155 2.0934 0.0918 3 Li :s -0.7324 -0.0000 -0.5447 -0.1281 -0.1623 -0.3532 0.0419 4 Li :pz 0.7846 -0.0000 1.3819 -0.4599 -0.1668 1.0834 0.0054 5 Li :pz -0.4580 0.0000 -0.4555 0.2056 -0.0504 -0.3284 -0.0137 6 Li :dxx 0.2563 -0.4997 -0.2824 1.3033 -0.1824 -0.3792 -0.0303 7 Li :dyy 0.2563 0.4997 -0.2824 1.3033 -0.1824 -0.3792 -0.0303 8 Li :dzz -0.3226 -0.0000 0.6749 1.2268 -0.5218 -0.0112 -0.0577 9 F :s -0.0036 -0.0000 0.0699 -0.0269 -0.0121 0.7572 0.0261 10 F :s -0.1675 -0.0000 -0.1099 0.0143 -0.0490 3.0681 0.1374 11 F :s -0.0985 0.0000 -1.3794 0.6567 0.1655 -4.9502 -0.1153 12 F :pz 0.1644 0.0000 -0.1128 -0.0712 -1.3828 -0.0348 -0.0961 13 F :pz 0.1207 0.0000 -0.0360 -0.4348 2.0596 0.2401 0.1598 14 F :dxx 0.0023 -0.0047 0.0251 -0.0088 -0.0162 0.1454 0.2826 15 F :dyy 0.0023 0.0047 0.0251 -0.0088 -0.0162 0.1454 0.2826 16 F :dzz -0.0040 0.0000 0.0223 0.0010 0.0163 0.1603 -0.5871 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :px -0.1611 0.1125 -1.2246 0.6723 -0.5724 0.1160 2 Li :px 0.0320 -1.0601 0.7163 -0.2397 0.1709 -0.0579 3 Li :dxz -0.0467 0.0976 0.3292 1.1310 -0.4781 0.0429 4 F :px -0.8970 0.0962 0.2003 -0.2995 -1.4117 0.0654 5 F :px -0.0439 -0.0162 0.0569 -0.4339 2.0968 -0.1130 6 F :dxz 0.0151 -0.0008 0.0040 0.0027 0.0194 1.0018 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :py -0.1611 0.1125 -1.2246 0.6723 -0.5724 0.1160 2 Li :py 0.0320 -1.0601 0.7163 -0.2397 0.1709 -0.0579 3 Li :dyz -0.0467 0.0976 0.3292 1.1310 -0.4781 0.0429 4 F :py -0.8970 0.0962 0.2003 -0.2995 -1.4117 0.0654 5 F :py -0.0439 -0.0162 0.0569 -0.4339 2.0968 -0.1130 6 F :dyz 0.0151 -0.0008 0.0040 0.0027 0.0194 1.0018 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 Li :dxy -0.9994 -0.0642 2 F :dxy -0.0095 1.0015 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 16:40:15 2019 Host name : nazare066.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 : -107.0238894893946622 Iter. 1: Coupled cluster CC2 energy : -107.0236682305005758 Iter. 2: Coupled cluster CC2 energy : -107.0264144844708341 Iter. 3: Coupled cluster CC2 energy : -107.0273323372242942 Iter. 4: Coupled cluster CC2 energy : -107.0273508039270212 Iter. 5: Coupled cluster CC2 energy : -107.0273426167149182 Iter. 6: Coupled cluster CC2 energy : -107.0273519556987765 Iter. 7: Coupled cluster CC2 energy : -107.0273541642068693 Iter. 8: Coupled cluster CC2 energy : -107.0273531738041584 Iter. 9: Coupled cluster CC2 energy : -107.0273530621220459 Iter. 10: Coupled cluster CC2 energy : -107.0273532327485100 Iter. 11: Coupled cluster CC2 energy : -107.0273532146144504 Iter. 12: Coupled cluster CC2 energy : -107.0273531953690878 Iter. 13: Coupled cluster CC2 energy : -107.0273532184353229 Iter. 14: Coupled cluster CC2 energy : -107.0273532068398481 Iter. 15: Coupled cluster CC2 energy : -107.0273532118867479 CC2 energy converged to within 0.10D-07 is -107.027353211887 Final 2-norm of the CC vector function: 1.17861349D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.8133825563 Total MP2 energy: -107.0238894894 Total CC2 energy: -107.0273532119 +--------------------------------------------+ ! 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 0.2096174117 5.7039799279 2 0.2998552577 8.1594766233 3 0.3256549273 8.8615213470 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.817735800149066 @@ 1 2 -106.727497954235375 @@ 1 3 -106.701698284573709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4550 % Double Excitation Contribution : 7.5450 % ||T1||/||T2|| : 3.5006 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 | | 0.877161 | | 1 1 | 2 4 | 38 | | 0.303668 | | 1 1 | 3 4 | 39 | | -0.224285 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.055740 | | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.070376 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.070273 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.087076 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.086996 | | 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.057489 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.087076 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.086996 | | 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.057489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.192307 Printed all double excitations greater than 0.054936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8002 % Double Excitation Contribution : 7.1998 % ||T1||/||T2|| : 3.5902 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 | | 0.260269 | | 1 1 | 2 4 | 38 | | -0.885965 | | 1 1 | 3 4 | 39 | | -0.217791 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.056328 | | 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.063122 | | 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | -0.070915 | | 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.075412 | | 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | -0.087778 | | 2 1 2 1 | 4 2 1 4 | 52 38 | 1364 | -0.058813 | | 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.075412 | | 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | -0.087778 | | 3 1 3 1 | 4 2 1 4 | 57 38 | 1634 | -0.058813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.192666 Printed all double excitations greater than 0.053665 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5232 % Double Excitation Contribution : 6.4768 % ||T1||/||T2|| : 3.8000 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 | | -0.650572 | | 2 2 | 2 1 | 50 | | -0.198822 | | 3 3 | 1 1 | 54 | | 0.650572 | | 3 3 | 2 1 | 55 | | 0.198822 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.077325 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.070618 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.060012 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.060012 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.077325 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.070618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.193415 Printed all double excitations greater than 0.050899 -------------------------- 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 0.2090466560 5.6884488738 2 0.2969159454 8.0794938680 3 0.3181695017 8.6578325540 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.818306555901202 @@ 1 2 -106.730437266498171 @@ 1 3 -106.709183710208890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0015 % Double Excitation Contribution (+/-): 1.0941 % / 1.9045 % ||T1||/||T2|| : 5.6877 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 | | 0.893775 | | 1 1 | 2 4 | 38 | | 0.321830 | | 1 1 | 3 4 | 39 | | -0.226773 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.034735 | | 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | 0.035776 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.038472 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.044455 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.040156 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.044271 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.038472 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.044455 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.040156 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.044271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196979 Printed all double excitations greater than 0.034632 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1549 % Double Excitation Contribution (+/-): 1.0756 % / 1.7695 % ||T1||/||T2|| : 5.8436 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 | | 0.270431 | | 1 1 | 2 4 | 38 | | -0.896523 | | 1 1 | 3 4 | 39 | | -0.241531 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.034548 | | 1 1 1 1 | 8 2 4 4 | 44 38 | (-) 984 | -0.036597 | | 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | 0.034987 | | 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.038072 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | -0.038840 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | -0.044227 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | 0.034987 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.038072 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | -0.038840 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | -0.044227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.197134 Printed all double excitations greater than 0.033735 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8196 % Double Excitation Contribution (+/-): 0.8868 % / 1.2935 % ||T1||/||T2|| : 6.6981 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 | | 0.642389 | | 2 2 | 2 1 | 50 | | 0.246127 | | 3 3 | 1 1 | 54 | | 0.642389 | | 3 3 | 2 1 | 55 | | 0.246127 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.033226 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.034356 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.030039 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.030039 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.033226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.197808 Printed all double excitations greater than 0.029532 ******************************************************************************* -------------------------- 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 0.2526123568 6.8739318981 2 0.2844039786 7.7390259331 3 0.3432484347 9.3402650360 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.774740855050169 @@ 2 2 -106.742949233266899 @@ 2 3 -106.684104777190072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8959 % Double Excitation Contribution : 7.1041 % ||T1||/||T2|| : 3.6161 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 | | 0.878631 | | 1 2 | 2 1 | 22 | | 0.310676 | | 1 2 | 3 1 | 23 | | -0.216418 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.057442 | | 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | 0.056850 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.063519 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.100481 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.092603 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.057054 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.083568 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.080460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.192765 Printed all double excitations greater than 0.053307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4991 % Double Excitation Contribution : 7.5009 % ||T1||/||T2|| : 3.5117 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 | | 0.917200 | | 2 1 | 2 4 | 17 | | 0.273199 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.062573 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.088089 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.093822 | | 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.060059 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.056745 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.085576 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.092192 | | 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.060026 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | -0.058544 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.071017 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.073237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.192353 Printed all double excitations greater than 0.054776 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3186 % Double Excitation Contribution : 6.6814 % ||T1||/||T2|| : 3.7372 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 | | -0.267747 | | 1 2 | 2 1 | 22 | | 0.886376 | | 1 2 | 3 1 | 23 | | 0.225497 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | 0.058145 | | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.060201 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.083405 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.096182 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.058039 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.071467 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.081087 | | 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.052781 | | 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | -0.053571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.193203 Printed all double excitations greater than 0.051697 ******************************************************************************* -------------------------- 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 0.2515537491 6.8451257161 2 0.2831911246 7.7060224976 3 0.3400981111 9.2545403705 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.775799462790545 @@ 2 2 -106.744162087238678 @@ 2 3 -106.687255100775928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5394 % Double Excitation Contribution (+/-): 0.7615 % / 1.6991 % ||T1||/||T2|| : 6.2961 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 | | 0.891205 | | 1 2 | 2 1 | 22 | | 0.336711 | | 1 2 | 3 1 | 23 | | -0.215554 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.045435 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.046359 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.036637 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.042260 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.037492 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.040742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197524 Printed all double excitations greater than 0.031372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0930 % Double Excitation Contribution (+/-): 1.0211 % / 1.8859 % ||T1||/||T2|| : 5.7792 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 | | 0.932876 | | 2 1 | 2 4 | 17 | | 0.295545 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (+) 920 | -0.034543 | | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.043537 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.043099 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.047278 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.039789 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.043423 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.042606 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.046776 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.036156 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.037357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197072 Printed all double excitations greater than 0.034100 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5894 % Double Excitation Contribution (+/-): 0.7464 % / 1.6641 % ||T1||/||T2|| : 6.3627 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 | | -0.295868 | | 1 2 | 2 1 | 22 | | 0.890940 | | 1 2 | 3 1 | 23 | | 0.237872 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.041607 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.044858 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | -0.032705 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.035637 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.035929 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.040551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.197575 Printed all double excitations greater than 0.031052 ******************************************************************************* -------------------------- 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 0.2526123568 6.8739318981 2 0.2844039786 7.7390259331 3 0.3432484347 9.3402650360 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.774740855050169 @@ 3 2 -106.742949233266899 @@ 3 3 -106.684104777190072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8959 % Double Excitation Contribution : 7.1041 % ||T1||/||T2|| : 3.6161 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 | | 0.878631 | | 1 3 | 2 1 | 24 | | 0.310676 | | 1 3 | 3 1 | 25 | | -0.216418 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.080460 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.063519 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.100481 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.092603 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.057054 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.057442 | | 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | 0.056850 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.083568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.192765 Printed all double excitations greater than 0.053307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4991 % Double Excitation Contribution : 7.5009 % ||T1||/||T2|| : 3.5117 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 | | 0.917200 | | 3 1 | 2 4 | 17 | | 0.273199 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.056745 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.085576 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.092192 | | 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.060026 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.062573 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.088089 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.093822 | | 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.060059 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | -0.058544 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.071017 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.073237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.192353 Printed all double excitations greater than 0.054776 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3186 % Double Excitation Contribution : 6.6814 % ||T1||/||T2|| : 3.7372 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 | | -0.267747 | | 1 3 | 2 1 | 24 | | 0.886376 | | 1 3 | 3 1 | 25 | | 0.225497 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | -0.053571 | | 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | 0.058145 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.071467 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.081087 | | 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.052781 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.060201 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.083405 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.096182 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.058039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.193203 Printed all double excitations greater than 0.051697 ******************************************************************************* -------------------------- 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 0.2515537491 6.8451257161 2 0.2831911246 7.7060224976 3 0.3400981111 9.2545403705 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.775799462790545 @@ 3 2 -106.744162087238678 @@ 3 3 -106.687255100775943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5394 % Double Excitation Contribution (+/-): 0.7615 % / 1.6991 % ||T1||/||T2|| : 6.2961 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 | | 0.891205 | | 1 3 | 2 1 | 24 | | 0.336711 | | 1 3 | 3 1 | 25 | | -0.215554 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.040742 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.045435 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.046359 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.042260 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.036637 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.037492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197524 Printed all double excitations greater than 0.031372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0930 % Double Excitation Contribution (+/-): 1.0211 % / 1.8859 % ||T1||/||T2|| : 5.7792 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 | | 0.932876 | | 3 1 | 2 4 | 17 | | 0.295545 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.043423 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.046776 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.034543 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.043537 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043099 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.047278 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.036156 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.037357 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.039789 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.042606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197072 Printed all double excitations greater than 0.034100 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5894 % Double Excitation Contribution (+/-): 0.7464 % / 1.6641 % ||T1||/||T2|| : 6.3627 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 | | -0.295868 | | 1 3 | 2 1 | 24 | | 0.890940 | | 1 3 | 3 1 | 25 | | 0.237872 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.035637 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.040551 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.041607 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.044858 | | 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | 0.032705 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.035929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.197575 Printed all double excitations greater than 0.031052 ******************************************************************************* -------------------------- 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 0.3256557289 8.8615431590 2 0.3271105081 8.9011297138 3 0.4335663648 11.7979409323 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.701697482997915 @@ 4 2 -106.700242703831876 @@ 4 3 -106.593786847114686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0445 % Double Excitation Contribution : 6.9555 % ||T1||/||T2|| : 3.6575 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 | | 0.648895 | | 2 3 | 2 1 | 15 | | 0.198300 | | 3 2 | 1 1 | 9 | | 0.648919 | | 3 2 | 2 1 | 10 | | 0.198308 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.067024 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.069067 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.059263 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.061232 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.059265 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.061235 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.067023 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.069064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.192919 Printed all double excitations greater than 0.052747 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3065 % Double Excitation Contribution : 6.6935 % ||T1||/||T2|| : 3.7336 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 | | 0.650261 | | 2 3 | 2 1 | 15 | | 0.197065 | | 3 2 | 1 1 | 9 | | -0.650194 | | 3 2 | 2 1 | 10 | | -0.197044 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.065821 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.068868 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.059013 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.061386 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.059007 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.061379 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.065827 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.068875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.193191 Printed all double excitations greater than 0.051744 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4558 % Double Excitation Contribution : 6.5442 % ||T1||/||T2|| : 3.7790 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 | | -0.195029 | | 2 3 | 2 1 | 15 | | 0.651586 | | 3 2 | 1 1 | 9 | | -0.195030 | | 3 2 | 2 1 | 10 | | 0.651588 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.064122 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.055504 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.069856 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.062906 | | 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.064122 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.055504 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.069856 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.062906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.193345 Printed all double excitations greater than 0.051163 ******************************************************************************* -------------------------- 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 0.3233595744 8.7990616170 2 0.3265907131 8.8869853738 3 0.4298560941 11.6969793324 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.703993637483777 @@ 4 2 -106.700762498778275 @@ 4 3 -106.597497117754855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6620 % Double Excitation Contribution (+/-): 0.6853 % / 1.6527 % ||T1||/||T2|| : 6.4631 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 | | 0.656902 | | 2 3 | 2 1 | 15 | | 0.220926 | | 3 2 | 1 1 | 9 | | 0.656915 | | 3 2 | 2 1 | 10 | | 0.220930 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.032814 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.034574 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.030618 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.030619 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.032813 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.034573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197648 Printed all double excitations greater than 0.030581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5247 % Double Excitation Contribution (+/-): 0.7176 % / 1.7577 % ||T1||/||T2|| : 6.2769 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 | | -0.663709 | | 2 3 | 2 1 | 15 | | -0.204354 | | 3 2 | 1 1 | 9 | | 0.663732 | | 3 2 | 2 1 | 10 | | 0.204360 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.034078 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.035321 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.034077 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.035320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197509 Printed all double excitations greater than 0.031466 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7694 % Double Excitation Contribution (+/-): 0.6614 % / 1.5692 % ||T1||/||T2|| : 6.6205 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 | | -0.219098 | | 2 3 | 2 1 | 15 | | 0.656868 | | 3 2 | 1 1 | 9 | | -0.219161 | | 3 2 | 2 1 | 10 | | 0.657054 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.031154 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.031143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.197757 Printed all double excitations greater than 0.029870 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 : -107.0273532118867479 Iter. 1: Coupled cluster CCSD energy : -107.0210642134796757 Iter. 2: Coupled cluster CCSD energy : -107.0231161268181097 Iter. 3: Coupled cluster CCSD energy : -107.0242366191817212 Iter. 4: Coupled cluster CCSD energy : -107.0241787829019273 Iter. 5: Coupled cluster CCSD energy : -107.0241598206963403 Iter. 6: Coupled cluster CCSD energy : -107.0241456181805120 Iter. 7: Coupled cluster CCSD energy : -107.0241382227635540 Iter. 8: Coupled cluster CCSD energy : -107.0241372229452992 Iter. 9: Coupled cluster CCSD energy : -107.0241386454461008 Iter. 10: Coupled cluster CCSD energy : -107.0241388955469972 Iter. 11: Coupled cluster CCSD energy : -107.0241391958616077 Iter. 12: Coupled cluster CCSD energy : -107.0241392379968204 Iter. 13: Coupled cluster CCSD energy : -107.0241391914011189 Iter. 14: Coupled cluster CCSD energy : -107.0241391707575360 Iter. 15: Coupled cluster CCSD energy : -107.0241391685613621 CCSD energy converged to within 0.10D-07 is -107.024139168561 Final 2-norm of the CC vector function: 1.47074682D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.8133825563 Total RSTAR energy: -107.0273532119 Total CCSD energy: -107.0241391686 +--------------------------------------------+ ! 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 0.2487473118 6.7687586732 2 0.3389268375 9.2226683949 3 0.3510122529 9.5515292755 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.775391856740299 @@ 1 2 -106.685212331038244 @@ 1 3 -106.673126915681863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4311 % Double Excitation Contribution : 4.5689 % ||T1||/||T2|| : 4.5702 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 | | 0.867726 | | 1 1 | 2 4 | 38 | | 0.352535 | | 1 1 | 3 4 | 39 | | -0.235802 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.043073 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.063474 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.056153 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.064497 | | 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.050264 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.056153 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.064497 | | 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.050264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195378 Printed all double excitations greater than 0.042750 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6179 % Double Excitation Contribution : 4.3821 % ||T1||/||T2|| : 4.6712 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 | | 0.300641 | | 1 1 | 2 4 | 38 | | -0.859054 | | 1 1 | 3 4 | 39 | | -0.277210 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | -0.063861 | | 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.048183 | | 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | -0.062747 | | 2 1 2 1 | 4 2 1 4 | 52 38 | 1364 | -0.050283 | | 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.048183 | | 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | -0.062747 | | 3 1 3 1 | 4 2 1 4 | 57 38 | 1634 | -0.050283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.195569 Printed all double excitations greater than 0.041867 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6187 % Double Excitation Contribution : 4.3813 % ||T1||/||T2|| : 4.6717 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 | | -0.638086 | | 2 2 | 2 1 | 50 | | -0.249303 | | 3 3 | 1 1 | 54 | | 0.638086 | | 3 3 | 2 1 | 55 | | 0.249303 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.060853 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.062596 | | 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | -0.042130 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.042940 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.042940 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.060853 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.062596 | | 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | 0.042130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195570 Printed all double excitations greater than 0.041863 -------------------------- 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 0.2466228073 6.7109479649 2 0.3330609551 9.0630496150 3 0.3397438226 9.2448996892 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.777516361242860 @@ 1 2 -106.691078213445181 @@ 1 3 -106.684395345980064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3571 % Double Excitation Contribution (+/-): 0.4941 % / 1.1488 % ||T1||/||T2|| : 7.7375 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 | | 0.872535 | | 1 1 | 2 4 | 38 | | 0.376784 | | 1 1 | 3 4 | 39 | | -0.234260 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | 0.031697 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.028699 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.026292 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.032607 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.028699 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.026292 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.032607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198350 Printed all double excitations greater than 0.025635 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4752 % Double Excitation Contribution (+/-): 0.5013 % / 1.0235 % ||T1||/||T2|| : 8.0363 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 | | 0.294698 | | 1 1 | 2 4 | 38 | | -0.832491 | | 1 1 | 3 4 | 39 | | -0.304027 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 4 4 | 44 38 | (-) 984 | -0.030662 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | -0.030541 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | -0.030541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.198469 Printed all double excitations greater than 0.024696 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7168 % Double Excitation Contribution (+/-): 0.4573 % / 0.8259 % ||T1||/||T2|| : 8.7710 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 | | -0.237958 | | 2 2 | 1 1 | 49 | | 0.590475 | | 2 2 | 2 1 | 50 | | 0.291332 | | 3 3 | 1 1 | 54 | | 0.590475 | | 3 3 | 2 1 | 55 | | 0.291332 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.024451 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.024451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.198713 Printed all double excitations greater than 0.022656 ******************************************************************************* -------------------------- 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 0.2798918217 7.6162438983 2 0.3217590790 8.7555099220 3 0.3696883623 10.0597320640 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.744247346831514 @@ 2 2 -106.702380089551966 @@ 2 3 -106.654450806280764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3183 % Double Excitation Contribution : 4.6817 % ||T1||/||T2|| : 4.5122 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 | | 0.871992 | | 1 2 | 2 1 | 22 | | 0.350290 | | 1 2 | 3 1 | 23 | | -0.225443 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | 0.044972 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.072676 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.080685 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.058612 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.056778 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.062536 | | 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.045205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195262 Printed all double excitations greater than 0.043275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4842 % Double Excitation Contribution : 4.5158 % ||T1||/||T2|| : 4.5983 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 | | 0.896483 | | 2 1 | 2 4 | 17 | | 0.363059 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.057990 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.068527 | | 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.051746 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.054998 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.066281 | | 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.051079 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.043127 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.064476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.195432 Printed all double excitations greater than 0.042501 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5844 % Double Excitation Contribution : 4.4156 % ||T1||/||T2|| : 4.6526 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 | | -0.297750 | | 1 2 | 2 1 | 22 | | 0.870374 | | 1 2 | 3 1 | 23 | | 0.280428 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | 0.046010 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.063314 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.081223 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.058802 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.049222 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.061391 | | 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.045564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195535 Printed all double excitations greater than 0.042027 ******************************************************************************* -------------------------- 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 0.2763965764 7.5211334339 2 0.3192478715 8.6871764899 3 0.3657359193 9.9521806201 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.747742592192338 @@ 2 2 -106.704891297051958 @@ 2 3 -106.658403249237537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5208 % Double Excitation Contribution (+/-): 0.3553 % / 1.1239 % ||T1||/||T2|| : 8.1611 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 | | 0.871596 | | 1 2 | 2 1 | 22 | | 0.381967 | | 1 2 | 3 1 | 23 | | -0.221784 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.033497 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.039199 | | 1 1 2 1 | 2 12 1 3 | 22 36 | (-) 1212 | -0.028967 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.028796 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.025691 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.031544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4506 % Double Excitation Contribution (+/-): 0.4477 % / 1.1017 % ||T1||/||T2|| : 7.9714 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 | | 0.898598 | | 2 1 | 2 4 | 17 | | 0.388752 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.027317 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.026374 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.033584 | | 2 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025678 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.027716 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.027527 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.033347 | | 2 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025625 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.032506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198445 Printed all double excitations greater than 0.024895 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5736 % Double Excitation Contribution (+/-): 0.3430 % / 1.0833 % ||T1||/||T2|| : 8.3132 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 | | -0.335593 | | 1 2 | 2 1 | 22 | | 0.860573 | | 1 2 | 3 1 | 23 | | 0.293991 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.031068 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.037506 | | 2 1 1 1 | 2 2 3 4 | 12 38 | (-) 1270 | -0.028835 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.024414 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.024003 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.030694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198569 Printed all double excitations greater than 0.023886 ******************************************************************************* -------------------------- 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 0.2798918217 7.6162438983 2 0.3217590790 8.7555099220 3 0.3696883623 10.0597320640 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.744247346831514 @@ 3 2 -106.702380089551966 @@ 3 3 -106.654450806280764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3183 % Double Excitation Contribution : 4.6817 % ||T1||/||T2|| : 4.5122 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 | | 0.871992 | | 1 3 | 2 1 | 24 | | 0.350290 | | 1 3 | 3 1 | 25 | | -0.225443 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.062536 | | 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.045205 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.072676 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.080685 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.058612 | | 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | 0.044972 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.056778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195262 Printed all double excitations greater than 0.043275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4842 % Double Excitation Contribution : 4.5158 % ||T1||/||T2|| : 4.5983 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 | | 0.896483 | | 3 1 | 2 4 | 17 | | 0.363059 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.054998 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.066281 | | 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.051079 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.057990 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.068527 | | 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.051746 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.043127 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.064476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.195432 Printed all double excitations greater than 0.042501 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5844 % Double Excitation Contribution : 4.4156 % ||T1||/||T2|| : 4.6526 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 | | -0.297750 | | 1 3 | 2 1 | 24 | | 0.870374 | | 1 3 | 3 1 | 25 | | 0.280428 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | 0.046010 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.049222 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.061391 | | 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.045564 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.063314 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.081223 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.058802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195535 Printed all double excitations greater than 0.042027 ******************************************************************************* -------------------------- 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 0.2763965764 7.5211334339 2 0.3192478715 8.6871764899 3 0.3657359193 9.9521806201 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.747742592192338 @@ 3 2 -106.704891297051958 @@ 3 3 -106.658403249237551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5208 % Double Excitation Contribution (+/-): 0.3553 % / 1.1239 % ||T1||/||T2|| : 8.1611 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 | | 0.871596 | | 1 3 | 2 1 | 24 | | 0.381967 | | 1 3 | 3 1 | 25 | | -0.221784 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.031544 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.033497 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.039199 | | 3 1 1 1 | 2 4 2 4 | 7 40 | (-) 1333 | -0.028967 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.028796 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.025691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4506 % Double Excitation Contribution (+/-): 0.4477 % / 1.1017 % ||T1||/||T2|| : 7.9714 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 | | 0.898598 | | 3 1 | 2 4 | 17 | | 0.388752 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.027716 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.033347 | | 3 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025625 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.027317 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.026374 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.033584 | | 3 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025678 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.032506 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.027527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198445 Printed all double excitations greater than 0.024895 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5736 % Double Excitation Contribution (+/-): 0.3430 % / 1.0833 % ||T1||/||T2|| : 8.3132 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 | | -0.335593 | | 1 3 | 2 1 | 24 | | 0.860573 | | 1 3 | 3 1 | 25 | | 0.293991 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.024414 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.030694 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.031068 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.037506 | | 1 1 3 1 | 9 5 1 4 | 31 41 | (-) 1391 | -0.028835 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.024003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198569 Printed all double excitations greater than 0.023886 ******************************************************************************* -------------------------- 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 0.3510124589 9.5515348829 2 0.3525136557 9.5923845238 3 0.4562365820 12.4148289235 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.673126709614920 @@ 4 2 -106.671625512889150 @@ 4 3 -106.567902586560081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3425 % Double Excitation Contribution : 4.6575 % ||T1||/||T2|| : 4.5245 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 | | 0.637167 | | 2 3 | 2 1 | 15 | | 0.248934 | | 3 2 | 1 1 | 9 | | 0.637167 | | 3 2 | 2 1 | 10 | | 0.248934 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.049873 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.058286 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.047100 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.047100 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.049873 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.058286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.195287 Printed all double excitations greater than 0.043162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6059 % Double Excitation Contribution : 4.3941 % ||T1||/||T2|| : 4.6645 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 | | 0.638174 | | 2 3 | 2 1 | 15 | | 0.248848 | | 3 2 | 1 1 | 9 | | -0.638174 | | 3 2 | 2 1 | 10 | | -0.248848 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.048213 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.057588 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.046921 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.046921 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.048213 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.057588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.195557 Printed all double excitations greater than 0.041924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3850 % Double Excitation Contribution : 4.6150 % ||T1||/||T2|| : 4.5462 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 | | -0.258781 | | 2 3 | 2 1 | 15 | | 0.634938 | | 3 2 | 1 1 | 9 | | -0.258781 | | 3 2 | 2 1 | 10 | | 0.634939 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.048935 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.046554 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.055252 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.057465 | | 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.048935 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.046554 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.055252 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.057465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.195330 Printed all double excitations greater than 0.042965 ******************************************************************************* -------------------------- 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 0.3468542078 9.4383831135 2 0.3518202221 9.5735152372 3 0.4520171920 12.3000134807 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.677284960752857 @@ 4 2 -106.672318946432370 @@ 4 3 -106.572121976573484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6387 % Double Excitation Contribution (+/-): 0.2967 % / 1.0647 % ||T1||/||T2|| : 8.5121 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 | | 0.635224 | | 2 3 | 2 1 | 15 | | 0.275681 | | 3 2 | 1 1 | 9 | | 0.635225 | | 3 2 | 2 1 | 10 | | 0.275681 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.023852 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.028600 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.023852 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.028600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198634 Printed all double excitations greater than 0.023335 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5517 % Double Excitation Contribution (+/-): 0.3121 % / 1.1362 % ||T1||/||T2|| : 8.2490 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 | | -0.646246 | | 2 3 | 2 1 | 15 | | -0.255972 | | 3 2 | 1 1 | 9 | | 0.646247 | | 3 2 | 2 1 | 10 | | 0.255972 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.025149 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.029485 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.025149 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.029485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198546 Printed all double excitations greater than 0.024069 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5975 % Double Excitation Contribution (+/-): 0.3162 % / 1.0863 % ||T1||/||T2|| : 8.3845 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 | | -0.289634 | | 2 3 | 2 1 | 15 | | 0.630653 | | 3 2 | 1 1 | 9 | | -0.289634 | | 3 2 | 2 1 | 10 | | 0.630652 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.027773 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.027773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198593 Printed all double excitations greater than 0.023686 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 : -107.0241391685613621 Iter. 1: Coupled cluster CC3 energy : -107.0278445057021912 Iter. 2: Coupled cluster CC3 energy : -107.0273901654626485 Iter. 3: Coupled cluster CC3 energy : -107.0274810265090792 Iter. 4: Coupled cluster CC3 energy : -107.0275100634046481 Iter. 5: Coupled cluster CC3 energy : -107.0275153532570727 Iter. 6: Coupled cluster CC3 energy : -107.0275147248091940 Iter. 7: Coupled cluster CC3 energy : -107.0275145856516161 Iter. 8: Coupled cluster CC3 energy : -107.0275145688667777 Iter. 9: Coupled cluster CC3 energy : -107.0275145476303038 Iter. 10: Coupled cluster CC3 energy : -107.0275145835160941 Iter. 11: Coupled cluster CC3 energy : -107.0275145805415491 CC3 energy converged to within 0.10D-07 is -107.027514580542 Final 2-norm of the CC vector function: 6.19938636D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.8133825563 Total RSTAR energy: -107.0241391686 Total CC3 energy: -107.0275145805 +--------------------------------------------+ ! 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= 0.351012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2459867539 6.6936400706 2 0.3382263833 9.2036080659 3 0.3524617503 9.5909721069 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.781527826654070 @@ 1 2 -106.689288197242092 @@ 1 3 -106.675052830233426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2093 % Double Excitation Contribution : 8.7907 % ||T1||/||T2|| : 3.2211 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 | | 0.851513 | | 1 1 | 2 4 | 38 | | 0.334607 | | 1 1 | 3 4 | 39 | | -0.237120 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.067380 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.065164 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.060587 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.096759 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.096003 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.060587 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.096759 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.096003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.191007 Printed all double excitations greater than 0.059298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9956 % Double Excitation Contribution : 8.0044 % ||T1||/||T2|| : 3.3902 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 | | 0.281313 | | 1 1 | 2 4 | 38 | | -0.850443 | | 1 1 | 3 4 | 39 | | -0.265864 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | -0.065729 | | 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.082170 | | 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | -0.091079 | | 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.082170 | | 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | -0.091079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.191829 Printed all double excitations greater than 0.056584 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0851 % Double Excitation Contribution : 6.9149 % ||T1||/||T2|| : 3.6690 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 | | -0.628513 | | 2 2 | 2 1 | 50 | | -0.248286 | | 3 3 | 1 1 | 54 | | 0.628513 | | 3 3 | 2 1 | 55 | | 0.248286 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.084118 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.078343 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.058954 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.058954 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.084118 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.078343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.192961 Printed all double excitations greater than 0.052593 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= 0.352462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245983 6.693527 2 0.338222 9.203488 3 0.352464 9.591021 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.675051045051603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2040 % Double Excitation Contribution : 8.7960 % ||T1||/||T2|| : 3.2201 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 | | 0.851490 | | 1 1 | 2 4 | 38 | | 0.334580 | | 1 1 | 3 4 | 39 | | -0.237128 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.067413 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.065166 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.060621 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.096800 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.096030 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.060621 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.096800 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.096030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.191002 Printed all double excitations greater than 0.059316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9912 % Double Excitation Contribution : 8.0088 % ||T1||/||T2|| : 3.3891 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 | | 0.281282 | | 1 1 | 2 4 | 38 | | -0.850424 | | 1 1 | 3 4 | 39 | | -0.265872 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | -0.065735 | | 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.082202 | | 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | -0.091103 | | 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.082202 | | 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | -0.091103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.191824 Printed all double excitations greater than 0.056600 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0851 % Double Excitation Contribution : 6.9149 % ||T1||/||T2|| : 3.6690 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 | | -0.628513 | | 2 2 | 2 1 | 50 | | -0.248286 | | 3 3 | 1 1 | 54 | | 0.628513 | | 3 3 | 2 1 | 55 | | 0.248286 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.084118 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.078343 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.058954 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.058954 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.084118 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.078343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.192961 Printed all double excitations greater than 0.052593 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= 0.338222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246028 6.694769 2 0.338247 9.204177 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.689267283426432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2565 % Double Excitation Contribution : 8.7435 % ||T1||/||T2|| : 3.2307 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 | | 0.851698 | | 1 1 | 2 4 | 38 | | 0.334818 | | 1 1 | 3 4 | 39 | | -0.237122 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.067159 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.065174 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.060257 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.096364 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.095744 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.060257 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.096364 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.095744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.191057 Printed all double excitations greater than 0.059139 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0333 % Double Excitation Contribution : 7.9667 % ||T1||/||T2|| : 3.3989 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 | | 0.281518 | | 1 1 | 2 4 | 38 | | -0.850564 | | 1 1 | 3 4 | 39 | | -0.265983 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | -0.065741 | | 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.081856 | | 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | -0.090862 | | 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.081856 | | 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | -0.090862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.191868 Printed all double excitations greater than 0.056451 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246326 6.702870 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246326 6.702877 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 -106.781188381050868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5670 % Double Excitation Contribution : 8.4330 % ||T1||/||T2|| : 3.2952 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 | | 0.852911 | | 1 1 | 2 4 | 38 | | 0.335990 | | 1 1 | 3 4 | 39 | | -0.237193 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.065722 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.065270 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.093713 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.094004 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.093713 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.094004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.191381 Printed all double excitations greater than 0.058079 -------------------------- 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= 0.339744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2445749440 6.6552227680 2 0.3337996132 9.0831495249 3 0.3426424543 9.3237754716 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.782939636590086 @@ 1 2 -106.693714967305496 @@ 1 3 -106.684872126206059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4929 % Double Excitation Contribution (+/-): 1.2317 % / 2.2754 % ||T1||/||T2|| : 5.2454 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 | | 0.869326 | | 1 1 | 2 4 | 38 | | 0.358853 | | 1 1 | 3 4 | 39 | | -0.239777 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.043572 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.049740 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.042039 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.048977 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.043572 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.049740 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.042039 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.048977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.196462 Printed all double excitations greater than 0.037454 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9389 % Double Excitation Contribution (+/-): 1.1399 % / 1.9211 % ||T1||/||T2|| : 5.6275 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 | | 0.284435 | | 1 1 | 2 4 | 38 | | -0.852863 | | 1 1 | 3 4 | 39 | | -0.295867 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | 0.037784 | | 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.040578 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | -0.038176 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | -0.045588 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | 0.037784 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.040578 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | -0.038176 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | -0.045588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.196915 Printed all double excitations greater than 0.034992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8364 % Double Excitation Contribution (+/-): 0.9137 % / 1.2499 % ||T1||/||T2|| : 6.7245 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 | | 0.605018 | | 2 2 | 2 1 | 50 | | 0.294834 | | 3 3 | 1 1 | 54 | | 0.605018 | | 3 3 | 2 1 | 55 | | 0.294834 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.032359 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.034302 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.033040 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.033040 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.032359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.197825 Printed all double excitations greater than 0.029418 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= 0.342642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244561 6.654849 2 0.333792 9.082942 3 0.342641 9.323740 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.684873411989443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4880 % Double Excitation Contribution (+/-): 1.2336 % / 2.2784 % ||T1||/||T2|| : 5.2415 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 | | 0.869313 | | 1 1 | 2 4 | 38 | | 0.358807 | | 1 1 | 3 4 | 39 | | -0.239790 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.043615 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.049786 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.042067 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.049009 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.043615 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.049786 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.042067 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.049009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.196457 Printed all double excitations greater than 0.037481 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9352 % Double Excitation Contribution (+/-): 1.1415 % / 1.9233 % ||T1||/||T2|| : 5.6239 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 | | 0.284391 | | 1 1 | 2 4 | 38 | | -0.852891 | | 1 1 | 3 4 | 39 | | -0.295861 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | 0.037818 | | 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.040613 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | -0.038201 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | -0.045614 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | 0.037818 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.040613 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | -0.038201 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | -0.045614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.196911 Printed all double excitations greater than 0.035013 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8346 % Double Excitation Contribution (+/-): 0.9147 % / 1.2507 % ||T1||/||T2|| : 6.7216 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 | | 0.605026 | | 2 2 | 2 1 | 50 | | 0.294847 | | 3 3 | 1 1 | 54 | | 0.605026 | | 3 3 | 2 1 | 55 | | 0.294847 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.032370 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.034335 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.033062 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.033062 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.032370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.197823 Printed all double excitations greater than 0.029431 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= 0.333792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244593 6.655710 2 0.333804 9.083275 Converged root to diff. -0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.693710350202934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5032 % Double Excitation Contribution (+/-): 1.2274 % / 2.2694 % ||T1||/||T2|| : 5.2533 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 | | 0.869348 | | 1 1 | 2 4 | 38 | | 0.358945 | | 1 1 | 3 4 | 39 | | -0.239762 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.043474 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.049643 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.041975 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.048915 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.043474 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.049643 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.041975 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.048915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.196472 Printed all double excitations greater than 0.037400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9466 % Double Excitation Contribution (+/-): 1.1365 % / 1.9169 % ||T1||/||T2|| : 5.6347 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 | | 0.284563 | | 1 1 | 2 4 | 38 | | -0.852889 | | 1 1 | 3 4 | 39 | | -0.295907 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | 0.037710 | | 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.040507 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | -0.038129 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | -0.045537 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | 0.037710 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.040507 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | -0.038129 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | -0.045537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.196923 Printed all double excitations greater than 0.034948 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244838 6.662384 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244841 6.662452 Converged root to diff. -0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.782673950602927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6449 % Double Excitation Contribution (+/-): 1.1669 % / 2.1882 % ||T1||/||T2|| : 5.3670 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 | | 0.869678 | | 1 1 | 2 4 | 38 | | 0.359987 | | 1 1 | 3 4 | 39 | | -0.239563 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.042069 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.048313 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.041066 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.048028 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.042069 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.048313 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.041066 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.048028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.196616 Printed all double excitations greater than 0.036634 ******************************************************************************* -------------------------- 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= 0.369688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2802271007 7.6253673045 2 0.3206575611 8.7255360948 3 0.3718704592 10.1191099405 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.747287479794537 @@ 2 2 -106.706857019446176 @@ 2 3 -106.655644121381656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0070 % Double Excitation Contribution : 7.9930 % ||T1||/||T2|| : 3.3928 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 | | 0.857393 | | 1 2 | 2 1 | 22 | | 0.340016 | | 1 2 | 3 1 | 23 | | -0.225635 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.063109 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.103312 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.104308 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.057617 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.089622 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.087455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.191841 Printed all double excitations greater than 0.056544 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7309 % Double Excitation Contribution : 8.2691 % ||T1||/||T2|| : 3.3307 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 | | 0.879807 | | 2 1 | 2 4 | 17 | | 0.354166 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.064613 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.095569 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.098484 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.060374 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.093055 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.096436 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.066476 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.066200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.191553 Printed all double excitations greater than 0.057512 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7230 % Double Excitation Contribution : 7.2770 % ||T1||/||T2|| : 3.5696 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 | | -0.287974 | | 1 2 | 2 1 | 22 | | 0.859649 | | 1 2 | 3 1 | 23 | | 0.272007 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.059811 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.089384 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.102766 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.058420 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.076481 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.083335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.192586 Printed all double excitations greater than 0.053952 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= 0.371870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280224 7.625295 2 0.320651 8.725348 3 0.371869 10.119082 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 -106.655645133568868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0013 % Double Excitation Contribution : 7.9987 % ||T1||/||T2|| : 3.3915 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 | | 0.857367 | | 1 2 | 2 1 | 22 | | 0.339996 | | 1 2 | 3 1 | 23 | | -0.225639 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.063147 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.103359 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.104339 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.057619 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.089668 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.087486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.191835 Printed all double excitations greater than 0.056564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7244 % Double Excitation Contribution : 8.2756 % ||T1||/||T2|| : 3.3292 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 | | 0.879768 | | 2 1 | 2 4 | 17 | | 0.354168 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.064658 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.095622 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.098519 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.060420 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.093109 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.096473 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.066513 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.066206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.191546 Printed all double excitations greater than 0.057535 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7182 % Double Excitation Contribution : 7.2818 % ||T1||/||T2|| : 3.5683 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 | | -0.287955 | | 1 2 | 2 1 | 22 | | 0.859635 | | 1 2 | 3 1 | 23 | | 0.271996 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.059842 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.089420 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.102793 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.058424 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.076519 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.083362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.192581 Printed all double excitations greater than 0.053970 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= 0.320651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280281 7.626821 2 0.320767 8.728511 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= 0.320767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280281 7.626822 2 0.320767 8.728513 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.706747632141372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1310 % Double Excitation Contribution : 7.8690 % ||T1||/||T2|| : 3.4217 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 | | 0.857994 | | 1 2 | 2 1 | 22 | | 0.340227 | | 1 2 | 3 1 | 23 | | -0.225729 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.062295 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.102345 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.103659 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.057700 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.088498 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.086725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.191970 Printed all double excitations greater than 0.056103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8765 % Double Excitation Contribution : 8.1235 % ||T1||/||T2|| : 3.3630 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 | | 0.880500 | | 2 1 | 2 4 | 17 | | 0.354413 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.063582 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.094269 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.097626 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.059245 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.091706 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.095554 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.065733 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.066247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.191704 Printed all double excitations greater than 0.057003 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280322 7.627957 Converged root to diff. -0.000042 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.747192304909319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2261 % Double Excitation Contribution : 7.7739 % ||T1||/||T2|| : 3.4444 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 | | 0.858413 | | 1 2 | 2 1 | 22 | | 0.340493 | | 1 2 | 3 1 | 23 | | -0.225775 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.061669 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.101594 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.103151 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.057761 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.087622 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.086150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.192069 Printed all double excitations greater than 0.055763 ******************************************************************************* -------------------------- 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= 0.365736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2778978008 7.5619838288 2 0.3187690243 8.6741463949 3 0.3683175830 10.0224312620 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.749616779737337 @@ 2 2 -106.708745556226816 @@ 2 3 -106.659196997552954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2839 % Double Excitation Contribution (+/-): 0.7481 % / 1.9680 % ||T1||/||T2|| : 5.9848 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 | | 0.869428 | | 1 2 | 2 1 | 22 | | 0.370872 | | 1 2 | 3 1 | 23 | | -0.225097 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.049128 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.051522 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.039841 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.045677 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.038356 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.044402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197265 Printed all double excitations greater than 0.032961 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9414 % Double Excitation Contribution (+/-): 0.9857 % / 2.0728 % ||T1||/||T2|| : 5.6298 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 | | 0.894017 | | 2 1 | 2 4 | 17 | | 0.381630 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.046507 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041105 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049048 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.043040 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.047178 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.042650 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.048938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.196918 Printed all double excitations greater than 0.034977 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4958 % Double Excitation Contribution (+/-): 0.6771 % / 1.8270 % ||T1||/||T2|| : 6.2396 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 | | -0.321738 | | 1 2 | 2 1 | 22 | | 0.861644 | | 1 2 | 3 1 | 23 | | 0.286607 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.044336 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.048297 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | -0.033865 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.038149 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.034658 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.042084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.197480 Printed all double excitations greater than 0.031649 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= 0.368318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277891 7.561807 2 0.318761 8.673916 3 0.368336 10.022932 Converged root to diff. -0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.659178613818824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2812 % Double Excitation Contribution (+/-): 0.7488 % / 1.9700 % ||T1||/||T2|| : 5.9817 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 | | 0.869426 | | 1 2 | 2 1 | 22 | | 0.370836 | | 1 2 | 3 1 | 23 | | -0.225108 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.049156 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.051540 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.039869 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.045710 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.038371 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.044424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197262 Printed all double excitations greater than 0.032978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9382 % Double Excitation Contribution (+/-): 0.9869 % / 2.0749 % ||T1||/||T2|| : 5.6268 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 | | 0.893993 | | 2 1 | 2 4 | 17 | | 0.381640 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.046542 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041128 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049072 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.043073 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.047213 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.042672 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.048961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.196914 Printed all double excitations greater than 0.034996 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4957 % Double Excitation Contribution (+/-): 0.6772 % / 1.8271 % ||T1||/||T2|| : 6.2395 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 | | -0.321687 | | 1 2 | 2 1 | 22 | | 0.861665 | | 1 2 | 3 1 | 23 | | 0.286595 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.044335 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.048296 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | -0.033864 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.038147 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.034658 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.042083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.197480 Printed all double excitations greater than 0.031650 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= 0.318761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277911 7.562354 2 0.318841 8.676115 Converged root to diff. -0.000081 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.708673211960246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3311 % Double Excitation Contribution (+/-): 0.7315 % / 1.9374 % ||T1||/||T2|| : 6.0390 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 | | 0.869627 | | 1 2 | 2 1 | 22 | | 0.370996 | | 1 2 | 3 1 | 23 | | -0.225115 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.048637 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.051192 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.039247 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.045134 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.037971 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.044042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197313 Printed all double excitations greater than 0.032673 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0002 % Double Excitation Contribution (+/-): 0.9639 % / 2.0360 % ||T1||/||T2|| : 5.6864 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 | | 0.894317 | | 2 1 | 2 4 | 17 | | 0.381667 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.045858 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.040676 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.048619 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.042336 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.046515 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.042201 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.048499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196977 Printed all double excitations greater than 0.034640 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277928 7.562808 Converged root to diff. -0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.749586503860058 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3697 % Double Excitation Contribution (+/-): 0.7181 % / 1.9122 % ||T1||/||T2|| : 6.0843 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 | | 0.869709 | | 1 2 | 2 1 | 22 | | 0.371279 | | 1 2 | 3 1 | 23 | | -0.225069 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.048229 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.050914 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.038760 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.044683 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.037652 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.043740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197352 Printed all double excitations greater than 0.032436 ******************************************************************************* -------------------------- 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= 0.369688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2802271007 7.6253673045 2 0.3206575611 8.7255360948 3 0.3718704592 10.1191099405 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.747287479794551 @@ 3 2 -106.706857019446176 @@ 3 3 -106.655644121381656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0070 % Double Excitation Contribution : 7.9930 % ||T1||/||T2|| : 3.3928 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 | | 0.857393 | | 1 3 | 2 1 | 24 | | 0.340016 | | 1 3 | 3 1 | 25 | | -0.225635 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.087455 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.063109 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.103312 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.104308 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.057617 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.089622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.191841 Printed all double excitations greater than 0.056544 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7309 % Double Excitation Contribution : 8.2691 % ||T1||/||T2|| : 3.3307 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 | | 0.879807 | | 3 1 | 2 4 | 17 | | 0.354166 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.060374 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.093055 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.096436 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.064613 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.095569 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.098484 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.066476 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.066200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.191553 Printed all double excitations greater than 0.057512 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7230 % Double Excitation Contribution : 7.2770 % ||T1||/||T2|| : 3.5696 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 | | -0.287974 | | 1 3 | 2 1 | 24 | | 0.859649 | | 1 3 | 3 1 | 25 | | 0.272007 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.076481 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.083335 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.059811 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.089384 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.102766 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.058420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.192586 Printed all double excitations greater than 0.053952 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= 0.371870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280224 7.625295 2 0.320651 8.725348 3 0.371869 10.119082 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 -106.655645133568868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0013 % Double Excitation Contribution : 7.9987 % ||T1||/||T2|| : 3.3915 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 | | 0.857367 | | 1 3 | 2 1 | 24 | | 0.339996 | | 1 3 | 3 1 | 25 | | -0.225639 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.087486 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.063147 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.103359 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.104339 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.057619 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.089668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.191835 Printed all double excitations greater than 0.056564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7244 % Double Excitation Contribution : 8.2756 % ||T1||/||T2|| : 3.3292 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 | | 0.879768 | | 3 1 | 2 4 | 17 | | 0.354168 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.060420 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.093109 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.096473 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.064658 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.095622 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.098519 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.066513 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.066206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.191546 Printed all double excitations greater than 0.057535 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7182 % Double Excitation Contribution : 7.2818 % ||T1||/||T2|| : 3.5683 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 | | -0.287955 | | 1 3 | 2 1 | 24 | | 0.859635 | | 1 3 | 3 1 | 25 | | 0.271996 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.076519 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.083362 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.059842 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.089420 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.102793 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.058424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.192581 Printed all double excitations greater than 0.053970 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= 0.320651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280281 7.626821 2 0.320767 8.728511 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= 0.320767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280281 7.626822 2 0.320767 8.728513 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.706747632141372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1310 % Double Excitation Contribution : 7.8690 % ||T1||/||T2|| : 3.4217 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 | | 0.857994 | | 1 3 | 2 1 | 24 | | 0.340227 | | 1 3 | 3 1 | 25 | | -0.225729 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.086725 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.062295 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.102345 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.103659 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.057700 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.088498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.191970 Printed all double excitations greater than 0.056103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8765 % Double Excitation Contribution : 8.1235 % ||T1||/||T2|| : 3.3630 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 | | 0.880500 | | 3 1 | 2 4 | 17 | | 0.354413 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.059245 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.091706 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.095554 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.063582 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.094269 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.097626 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.065733 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.066247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.191704 Printed all double excitations greater than 0.057003 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280322 7.627957 Converged root to diff. -0.000042 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.747192304909319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2261 % Double Excitation Contribution : 7.7739 % ||T1||/||T2|| : 3.4444 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 | | 0.858413 | | 1 3 | 2 1 | 24 | | 0.340493 | | 1 3 | 3 1 | 25 | | -0.225775 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.086150 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.061669 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.101594 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.103151 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.057761 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.087622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.192069 Printed all double excitations greater than 0.055763 ******************************************************************************* -------------------------- 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= 0.365736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2778978008 7.5619838288 2 0.3187690243 8.6741463949 3 0.3683175830 10.0224312620 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.749616779737337 @@ 3 2 -106.708745556226816 @@ 3 3 -106.659196997552954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2839 % Double Excitation Contribution (+/-): 0.7481 % / 1.9680 % ||T1||/||T2|| : 5.9848 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 | | 0.869428 | | 1 3 | 2 1 | 24 | | 0.370872 | | 1 3 | 3 1 | 25 | | -0.225097 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.044402 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.049128 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.051522 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.045677 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.039841 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.038356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197265 Printed all double excitations greater than 0.032961 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9414 % Double Excitation Contribution (+/-): 0.9857 % / 2.0728 % ||T1||/||T2|| : 5.6298 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 | | 0.894017 | | 3 1 | 2 4 | 17 | | 0.381630 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.047178 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.048938 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.046507 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041105 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049048 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.043040 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.042650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.196918 Printed all double excitations greater than 0.034977 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4958 % Double Excitation Contribution (+/-): 0.6771 % / 1.8270 % ||T1||/||T2|| : 6.2396 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 | | -0.321738 | | 1 3 | 2 1 | 24 | | 0.861644 | | 1 3 | 3 1 | 25 | | 0.286607 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.038149 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.042084 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.044336 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.048297 | | 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | 0.033865 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.034658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.197480 Printed all double excitations greater than 0.031649 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= 0.368318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277891 7.561807 2 0.318761 8.673916 3 0.368336 10.022932 Converged root to diff. -0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.659178613818824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2812 % Double Excitation Contribution (+/-): 0.7488 % / 1.9700 % ||T1||/||T2|| : 5.9817 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 | | 0.869426 | | 1 3 | 2 1 | 24 | | 0.370836 | | 1 3 | 3 1 | 25 | | -0.225108 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.044424 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.049156 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.051540 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.045710 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.039869 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.038371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197262 Printed all double excitations greater than 0.032978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9382 % Double Excitation Contribution (+/-): 0.9869 % / 2.0749 % ||T1||/||T2|| : 5.6268 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 | | 0.893993 | | 3 1 | 2 4 | 17 | | 0.381640 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.047213 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.048961 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.046542 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041128 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049072 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.043073 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.042672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.196914 Printed all double excitations greater than 0.034996 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4957 % Double Excitation Contribution (+/-): 0.6772 % / 1.8271 % ||T1||/||T2|| : 6.2395 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 | | -0.321687 | | 1 3 | 2 1 | 24 | | 0.861665 | | 1 3 | 3 1 | 25 | | 0.286595 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.038147 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.042083 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.044335 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.048296 | | 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | 0.033864 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.034658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.197480 Printed all double excitations greater than 0.031650 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= 0.318761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277911 7.562354 2 0.318841 8.676115 Converged root to diff. -0.000081 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.708673211960246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3311 % Double Excitation Contribution (+/-): 0.7315 % / 1.9374 % ||T1||/||T2|| : 6.0390 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 | | 0.869627 | | 1 3 | 2 1 | 24 | | 0.370996 | | 1 3 | 3 1 | 25 | | -0.225115 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.044042 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.048637 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.051192 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.045134 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.039247 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.037971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197313 Printed all double excitations greater than 0.032673 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0002 % Double Excitation Contribution (+/-): 0.9639 % / 2.0360 % ||T1||/||T2|| : 5.6864 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 | | 0.894317 | | 3 1 | 2 4 | 17 | | 0.381667 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.046515 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.048499 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.045858 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.040676 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.048619 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.042336 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.042201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196977 Printed all double excitations greater than 0.034640 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277928 7.562808 Converged root to diff. -0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.749586503860073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3697 % Double Excitation Contribution (+/-): 0.7181 % / 1.9122 % ||T1||/||T2|| : 6.0843 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 | | 0.869709 | | 1 3 | 2 1 | 24 | | 0.371279 | | 1 3 | 3 1 | 25 | | -0.225069 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.043740 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.048229 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.050914 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.044683 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.038760 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.037652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197352 Printed all double excitations greater than 0.032436 ******************************************************************************* -------------------------- 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= 0.456237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3524037970 9.5893951161 2 0.3540570538 9.6343825220 3 0.4574367737 12.4474878022 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.675110783582767 @@ 4 2 -106.673457526786692 @@ 4 3 -106.570077806794046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3530 % Double Excitation Contribution : 7.6470 % ||T1||/||T2|| : 3.4752 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 | | 0.626024 | | 2 3 | 2 1 | 15 | | 0.247328 | | 3 2 | 1 1 | 9 | | 0.626024 | | 3 2 | 2 1 | 10 | | 0.247328 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.070452 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.074573 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.063440 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.064327 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.063440 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.064327 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.070452 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.074573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.192201 Printed all double excitations greater than 0.055306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5832 % Double Excitation Contribution : 7.4168 % ||T1||/||T2|| : 3.5331 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 | | 0.627423 | | 2 3 | 2 1 | 15 | | 0.246130 | | 3 2 | 1 1 | 9 | | -0.627423 | | 3 2 | 2 1 | 10 | | -0.246130 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.069460 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.074113 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.063526 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.064416 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.063526 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.064416 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.069460 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.074113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.192440 Printed all double excitations greater than 0.054467 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6045 % Double Excitation Contribution : 7.3955 % ||T1||/||T2|| : 3.5386 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 | | -0.253474 | | 2 3 | 2 1 | 15 | | 0.625991 | | 3 2 | 1 1 | 9 | | -0.253474 | | 3 2 | 2 1 | 10 | | 0.625991 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.067423 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.060983 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.071986 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.071233 | | 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.067423 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.060983 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.071986 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.071233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.192462 Printed all double excitations greater than 0.054389 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= 0.457437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352404 9.589397 2 0.354057 9.634390 3 0.457437 12.447506 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 -106.570077154520661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3530 % Double Excitation Contribution : 7.6470 % ||T1||/||T2|| : 3.4752 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 | | 0.626023 | | 2 3 | 2 1 | 15 | | 0.247330 | | 3 2 | 1 1 | 9 | | 0.626023 | | 3 2 | 2 1 | 10 | | 0.247330 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.070452 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.074573 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.063440 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.064327 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.063440 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.064327 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.070452 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.074573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.192201 Printed all double excitations greater than 0.055306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5832 % Double Excitation Contribution : 7.4168 % ||T1||/||T2|| : 3.5331 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 | | 0.627423 | | 2 3 | 2 1 | 15 | | 0.246130 | | 3 2 | 1 1 | 9 | | -0.627423 | | 3 2 | 2 1 | 10 | | -0.246130 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.069460 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.074113 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.063526 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.064416 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.063526 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.064416 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.069460 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.074113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.192440 Printed all double excitations greater than 0.054467 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6045 % Double Excitation Contribution : 7.3955 % ||T1||/||T2|| : 3.5386 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 | | -0.253478 | | 2 3 | 2 1 | 15 | | 0.625989 | | 3 2 | 1 1 | 9 | | -0.253478 | | 3 2 | 2 1 | 10 | | 0.625989 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.067423 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.060983 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.071985 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.071232 | | 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.067423 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.060983 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.071986 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.071232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.192462 Printed all double excitations greater than 0.054389 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= 0.354057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352462 9.590969 2 0.354098 9.635506 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 -106.673416240473912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5731 % Double Excitation Contribution : 7.4269 % ||T1||/||T2|| : 3.5305 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 | | 0.626849 | | 2 3 | 2 1 | 15 | | 0.247440 | | 3 2 | 1 1 | 9 | | 0.626849 | | 3 2 | 2 1 | 10 | | 0.247440 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.069102 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.073664 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.061926 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.063327 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.061926 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.063327 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.069102 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.073664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.192430 Printed all double excitations greater than 0.054505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8084 % Double Excitation Contribution : 7.1916 % ||T1||/||T2|| : 3.5924 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 | | 0.628192 | | 2 3 | 2 1 | 15 | | 0.246397 | | 3 2 | 1 1 | 9 | | -0.628192 | | 3 2 | 2 1 | 10 | | -0.246397 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.068058 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.073186 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.061981 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.063395 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.061981 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.063395 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.068058 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.073186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.192674 Printed all double excitations greater than 0.053634 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.352462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352461 9.590950 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 -106.675053656585391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5761 % Double Excitation Contribution : 7.4239 % ||T1||/||T2|| : 3.5313 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 | | 0.626853 | | 2 3 | 2 1 | 15 | | 0.247458 | | 3 2 | 1 1 | 9 | | 0.626853 | | 3 2 | 2 1 | 10 | | 0.247458 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.069080 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.073650 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.061907 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.063312 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.061907 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.063312 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.069080 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.073650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.192433 Printed all double excitations greater than 0.054494 ******************************************************************************* -------------------------- 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= 0.452017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3491058011 9.4996520824 2 0.3535111122 9.6195266975 3 0.4538090787 12.3487731980 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.678408779486716 @@ 4 2 -106.674003468306864 @@ 4 3 -106.573705501858853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5957 % Double Excitation Contribution (+/-): 0.5680 % / 1.8363 % ||T1||/||T2|| : 6.3713 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 | | 0.632262 | | 2 3 | 2 1 | 15 | | 0.273391 | | 3 2 | 1 1 | 9 | | 0.632262 | | 3 2 | 2 1 | 10 | | 0.273391 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.034815 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.037231 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.031734 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.031734 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.034815 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.037231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197581 Printed all double excitations greater than 0.031011 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4632 % Double Excitation Contribution (+/-): 0.6050 % / 1.9318 % ||T1||/||T2|| : 6.1984 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 | | -0.642255 | | 2 3 | 2 1 | 15 | | -0.255426 | | 3 2 | 1 1 | 9 | | 0.642255 | | 3 2 | 2 1 | 10 | | 0.255426 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.036102 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.038263 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.032385 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.032385 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.036102 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.038263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.197447 Printed all double excitations greater than 0.031855 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5421 % Double Excitation Contribution (+/-): 0.6372 % / 1.8207 % ||T1||/||T2|| : 6.2996 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 | | -0.282044 | | 2 3 | 2 1 | 15 | | 0.629738 | | 3 2 | 1 1 | 9 | | -0.282044 | | 3 2 | 2 1 | 10 | | 0.629738 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 1 8 1 3 | 14 32 | (-) 1728 | 0.032584 | | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.035055 | | 4 2 1 2 | 1 1 2 1 | 3 49 | (-) 2023 | 0.032584 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.035055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197527 Printed all double excitations greater than 0.031355 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= 0.453809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349119 9.500010 2 0.353524 9.619887 3 0.453822 12.349114 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.573692980118636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5958 % Double Excitation Contribution (+/-): 0.5680 % / 1.8362 % ||T1||/||T2|| : 6.3713 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 | | 0.632255 | | 2 3 | 2 1 | 15 | | 0.273408 | | 3 2 | 1 1 | 9 | | 0.632255 | | 3 2 | 2 1 | 10 | | 0.273408 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.034815 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.037230 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.031734 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.031734 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.034815 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.037230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197581 Printed all double excitations greater than 0.031011 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4632 % Double Excitation Contribution (+/-): 0.6050 % / 1.9318 % ||T1||/||T2|| : 6.1984 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 | | -0.642255 | | 2 3 | 2 1 | 15 | | -0.255426 | | 3 2 | 1 1 | 9 | | 0.642255 | | 3 2 | 2 1 | 10 | | 0.255426 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.036102 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.038263 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.032385 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.032385 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.036102 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.038263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.197447 Printed all double excitations greater than 0.031855 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5421 % Double Excitation Contribution (+/-): 0.6372 % / 1.8207 % ||T1||/||T2|| : 6.2996 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 | | -0.282065 | | 2 3 | 2 1 | 15 | | 0.629729 | | 3 2 | 1 1 | 9 | | -0.282065 | | 3 2 | 2 1 | 10 | | 0.629729 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 1 8 1 3 | 14 32 | (-) 1728 | 0.032584 | | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.035054 | | 4 2 1 2 | 1 1 2 1 | 3 49 | (-) 2023 | 0.032584 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.035054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.197527 Printed all double excitations greater than 0.031356 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= 0.353524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349111 9.499790 2 0.353542 9.620364 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 -106.673972707224578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6750 % Double Excitation Contribution (+/-): 0.5462 % / 1.7788 % ||T1||/||T2|| : 6.4816 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 | | 0.632509 | | 2 3 | 2 1 | 15 | | 0.273505 | | 3 2 | 1 1 | 9 | | 0.632509 | | 3 2 | 2 1 | 10 | | 0.273505 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.034115 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.036757 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.031218 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.031218 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.034115 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.036757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197661 Printed all double excitations greater than 0.030496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5452 % Double Excitation Contribution (+/-): 0.5815 % / 1.8733 % ||T1||/||T2|| : 6.3037 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 | | -0.642606 | | 2 3 | 2 1 | 15 | | -0.255350 | | 3 2 | 1 1 | 9 | | 0.642606 | | 3 2 | 2 1 | 10 | | 0.255350 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.035399 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.037784 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.031871 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.031871 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.035399 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.037784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.197530 Printed all double excitations greater than 0.031336 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.349111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.349107 9.499690 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 -106.678407369124372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6780 % Double Excitation Contribution (+/-): 0.5453 % / 1.7767 % ||T1||/||T2|| : 6.4859 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 | | 0.632522 | | 2 3 | 2 1 | 15 | | 0.273508 | | 3 2 | 1 1 | 9 | | 0.632522 | | 3 2 | 2 1 | 10 | | 0.273508 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.034082 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.036736 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.031200 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.031200 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.034082 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.036736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197664 Printed all double excitations greater than 0.030476 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.8133825563 Total MP2 energy: -107.0238894894 Total CC2 energy: -107.0273532119 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2096174 | 5.70398 | 46005.704 | 92.46 | | ^1A1 | 2 | 0.2998553 | 8.15948 | 65810.622 | 92.80 | | ^1A1 | 3 | 0.3256549 | 8.86152 | 71472.994 | 93.52 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2090467 | 5.68845 | 45880.437 | 97.00 | | ^3A1 | 2 | 0.2969159 | 8.07949 | 65165.517 | 97.15 | | ^3A1 | 3 | 0.3181695 | 8.65783 | 69830.133 | 97.82 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2526124 | 6.87393 | 55442.003 | 92.90 | | ^1B1 | 2 | 0.2844040 | 7.73903 | 62419.458 | 92.50 | | ^1B1 | 3 | 0.3432484 | 9.34027 | 75334.323 | 93.32 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2515537 | 6.84513 | 55209.666 | 97.54 | | ^3B1 | 2 | 0.2831911 | 7.70602 | 62153.267 | 97.09 | | ^3B1 | 3 | 0.3400981 | 9.25454 | 74642.907 | 97.59 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2526124 | 6.87393 | 55442.003 | 92.90 | | ^1B2 | 2 | 0.2844040 | 7.73903 | 62419.458 | 92.50 | | ^1B2 | 3 | 0.3432484 | 9.34027 | 75334.323 | 93.32 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2515537 | 6.84513 | 55209.666 | 97.54 | | ^3B2 | 2 | 0.2831911 | 7.70602 | 62153.267 | 97.09 | | ^3B2 | 3 | 0.3400981 | 9.25454 | 74642.907 | 97.59 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3256557 | 8.86154 | 71473.170 | 93.04 | | ^1A2 | 2 | 0.3271105 | 8.90113 | 71792.458 | 93.31 | | ^1A2 | 3 | 0.4335664 | 11.79794 | 95156.817 | 93.46 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3233596 | 8.79906 | 70969.223 | 97.66 | | ^3A2 | 2 | 0.3265907 | 8.88699 | 71678.376 | 97.52 | | ^3A2 | 3 | 0.4298561 | 11.69698 | 94342.507 | 97.77 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.8177358001 2 ^1A1 -106.7274979542 3 ^1A1 -106.7016982846 1 ^3A1 -106.8183065559 2 ^3A1 -106.7304372665 3 ^3A1 -106.7091837102 1 ^1B1 -106.7747408551 2 ^1B1 -106.7429492333 3 ^1B1 -106.6841047772 1 ^3B1 -106.7757994628 2 ^3B1 -106.7441620872 3 ^3B1 -106.6872551008 1 ^1B2 -106.7747408551 2 ^1B2 -106.7429492333 3 ^1B2 -106.6841047772 1 ^3B2 -106.7757994628 2 ^3B2 -106.7441620872 3 ^3B2 -106.6872551008 1 ^1A2 -106.7016974830 2 ^1A2 -106.7002427038 3 ^1A2 -106.5937868471 1 ^3A2 -106.7039936375 2 ^3A2 -106.7007624988 3 ^3A2 -106.5974971178 Total SCF energy: -106.8133825563 Total RSTAR energy: -107.0273532119 Total CCSD energy: -107.0241391686 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2487473 | 6.76876 | 54593.724 | 95.43 | | ^1A1 | 2 | 0.3389268 | 9.22267 | 74385.842 | 95.62 | | ^1A1 | 3 | 0.3510123 | 9.55153 | 77038.284 | 95.62 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2466228 | 6.71095 | 54127.449 | 98.36 | | ^3A1 | 2 | 0.3330610 | 9.06305 | 73098.430 | 98.48 | | ^3A1 | 3 | 0.3397438 | 9.24490 | 74565.150 | 98.72 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2798918 | 7.61624 | 61429.154 | 95.32 | | ^1B1 | 2 | 0.3217591 | 8.75551 | 70617.955 | 95.48 | | ^1B1 | 3 | 0.3696884 | 10.05973 | 81137.216 | 95.58 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2763966 | 7.52113 | 60662.036 | 98.52 | | ^3B1 | 2 | 0.3192479 | 8.68718 | 70066.808 | 98.45 | | ^3B1 | 3 | 0.3657359 | 9.95218 | 80269.755 | 98.57 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2798918 | 7.61624 | 61429.154 | 95.32 | | ^1B2 | 2 | 0.3217591 | 8.75551 | 70617.955 | 95.48 | | ^1B2 | 3 | 0.3696884 | 10.05973 | 81137.216 | 95.58 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2763966 | 7.52113 | 60662.036 | 98.52 | | ^3B2 | 2 | 0.3192479 | 8.68718 | 70066.808 | 98.45 | | ^3B2 | 3 | 0.3657359 | 9.95218 | 80269.755 | 98.57 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3510125 | 9.55153 | 77038.329 | 95.34 | | ^1A2 | 2 | 0.3525137 | 9.59238 | 77367.804 | 95.61 | | ^1A2 | 3 | 0.4562366 | 12.41483 | 100132.355 | 95.38 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3468542 | 9.43838 | 76125.699 | 98.64 | | ^3A2 | 2 | 0.3518202 | 9.57352 | 77215.613 | 98.55 | | ^3A2 | 3 | 0.4520172 | 12.30001 | 99206.306 | 98.60 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.7753918567 2 ^1A1 -106.6852123310 3 ^1A1 -106.6731269157 1 ^3A1 -106.7775163612 2 ^3A1 -106.6910782134 3 ^3A1 -106.6843953460 1 ^1B1 -106.7442473468 2 ^1B1 -106.7023800896 3 ^1B1 -106.6544508063 1 ^3B1 -106.7477425922 2 ^3B1 -106.7048912971 3 ^3B1 -106.6584032492 1 ^1B2 -106.7442473468 2 ^1B2 -106.7023800896 3 ^1B2 -106.6544508063 1 ^3B2 -106.7477425922 2 ^3B2 -106.7048912971 3 ^3B2 -106.6584032492 1 ^1A2 -106.6731267096 2 ^1A2 -106.6716255129 3 ^1A2 -106.5679025866 1 ^3A2 -106.6772849608 2 ^3A2 -106.6723189464 3 ^3A2 -106.5721219766 Total SCF energy: -106.8133825563 Total RSTAR energy: -107.0241391686 Total CC3 energy: -107.0275145805 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2463262 | 6.70288 | 54062.351 | 91.57 | | ^1A1 | 2 | 0.3382473 | 9.20418 | 74236.700 | 92.03 | | ^1A1 | 3 | 0.3524635 | 9.59102 | 77356.804 | 93.09 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2448406 | 6.66245 | 53736.307 | 96.64 | | ^3A1 | 2 | 0.3338042 | 9.08328 | 73261.560 | 96.95 | | ^3A1 | 3 | 0.3426412 | 9.32374 | 75201.043 | 97.83 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2803223 | 7.62796 | 61523.628 | 92.23 | | ^1B1 | 2 | 0.3207669 | 8.72851 | 70400.207 | 91.88 | | ^1B1 | 3 | 0.3718694 | 10.11908 | 81615.909 | 92.72 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2779281 | 7.56281 | 60998.162 | 97.37 | | ^3B1 | 2 | 0.3188414 | 8.67611 | 69977.591 | 97.00 | | ^3B1 | 3 | 0.3683360 | 10.02293 | 80840.400 | 97.50 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2803223 | 7.62796 | 61523.628 | 92.23 | | ^1B2 | 2 | 0.3207669 | 8.72851 | 70400.207 | 91.88 | | ^1B2 | 3 | 0.3718694 | 10.11908 | 81615.909 | 92.72 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2779281 | 7.56281 | 60998.162 | 97.37 | | ^3B2 | 2 | 0.3188414 | 8.67611 | 69977.591 | 97.00 | | ^3B2 | 3 | 0.3683360 | 10.02293 | 80840.400 | 97.50 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3524609 | 9.59095 | 77356.231 | 92.58 | | ^1A2 | 2 | 0.3540983 | 9.63551 | 77715.602 | 92.81 | | ^1A2 | 3 | 0.4574374 | 12.44751 | 100395.910 | 92.60 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3491072 | 9.49969 | 76620.176 | 97.68 | | ^3A2 | 2 | 0.3535419 | 9.62036 | 77593.472 | 97.55 | | ^3A2 | 3 | 0.4538216 | 12.34911 | 99602.328 | 97.54 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.7811883811 2 ^1A1 -106.6892672834 3 ^1A1 -106.6750510451 1 ^3A1 -106.7826739506 2 ^3A1 -106.6937103502 3 ^3A1 -106.6848734120 1 ^1B1 -106.7471923049 2 ^1B1 -106.7067476321 3 ^1B1 -106.6556451336 1 ^3B1 -106.7495865039 2 ^3B1 -106.7086732120 3 ^3B1 -106.6591786138 1 ^1B2 -106.7471923049 2 ^1B2 -106.7067476321 3 ^1B2 -106.6556451336 1 ^3B2 -106.7495865039 2 ^3B2 -106.7086732120 3 ^3B2 -106.6591786138 1 ^1A2 -106.6750536566 2 ^1A2 -106.6734162405 3 ^1A2 -106.5700771545 1 ^3A2 -106.6784073691 2 ^3A2 -106.6739727072 3 ^3A2 -106.5736929801 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1025.726 140.528 Date and time (Linux) : Wed Oct 9 16:42:36 2019 Host name : nazare066.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 17 minutes 6 seconds Total wall time used in DALTON: 2 minutes 21 seconds Date and time (Linux) : Wed Oct 9 16:42:36 2019 Host name : nazare066.cluster