************************************************************************ *************** 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 16:41:29 2019 Host name : nazare087.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 2.700 ******************************************************************* *********** 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 0.72818161 Isotope 1 3 : 0.00000000 0.00000000 -1.97181839 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 -1.9718183900 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7281816100 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 : 1.428778 0.000000 Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.428778 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 10.459787 0.000000 1.000000 0.000000 IC 10.459787 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 48316.38 MHz ( 1.611661 cm-1) @ Nuclear repulsion energy : 10.000000000000 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 0.63817932 1.62208993 5.41070960 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: 0.05 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 -26.383165 -2.517093 -1.590591 -0.711059 -0.181120 -0.106172 Huckel EWMO eigenvalues for symmetry : 2 -0.737351 -0.122649 Huckel EWMO eigenvalues for symmetry : 3 -0.737351 -0.122649 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:41:29 2019 Host name : nazare087.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 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 -106.846987418 1.49D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.975471 @ MULPOP Li 0.71; F -0.71; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.915247475 7.39D-01 -6.83D-02 4 1 1 0 Virial theorem: -V/T = 2.010526 @ MULPOP Li 0.54; F -0.54; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.934599690 5.97D-02 -1.94D-02 4 1 1 0 Virial theorem: -V/T = 1.998817 @ MULPOP Li 0.61; F -0.61; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.935218290 1.50D-02 -6.19D-04 4 1 1 0 Virial theorem: -V/T = 1.998562 @ MULPOP Li 0.62; F -0.62; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.935272458 2.86D-03 -5.42D-05 4 1 1 0 Virial theorem: -V/T = 1.998554 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 6 -106.935274607 5.26D-04 -2.15D-06 4 1 1 0 Virial theorem: -V/T = 1.998565 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 7 -106.935274665 1.25D-04 -5.79D-08 4 1 1 0 Virial theorem: -V/T = 1.998569 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 8 -106.935274666 1.64D-05 -1.96D-09 4 1 1 0 Virial theorem: -V/T = 1.998568 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 9 -106.935274667 2.03D-06 -3.30D-11 4 1 1 0 Virial theorem: -V/T = 1.998568 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 10 -106.935274667 2.01D-07 -2.98D-13 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.935274666504 2.01D-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 -26.12257573 -2.43217275 -1.39206088 -0.50736933 0.00114725 0.08576236 0.15560212 0.30359205 0.36973991 0.52902693 0.77632884 1.71471982 2.44560554 4.13411411 4.14505178 8.39468191 2 B1 -0.48290540 0.05128811 0.20172262 0.44531516 1.81431544 4.13531564 3 B2 -0.48290540 0.05128811 0.20172262 0.44531516 1.81431544 4.13531564 4 A2 0.36973991 4.14505178 E(LUMO) : 0.00114725 au (symmetry 1) - E(HOMO) : -0.48290540 au (symmetry 2) ------------------------------------------ gap : 0.48405266 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.035 0.009 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.935274666504 @ Nuclear repulsion: 10.000000000000 @ Electronic energy: -116.935274666504 @ Final gradient norm: 0.000000200688 Date and time (Linux) : Wed Oct 9 16:41:29 2019 Host name : nazare087.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.0005 0.9998 -0.1054 -0.1431 -0.1513 0.1349 0.4101 2 Li :s 0.0012 0.0151 0.0175 0.0290 -0.0810 0.1328 1.2630 3 Li :s -0.0002 -0.0034 0.0004 -0.0560 0.8946 -0.4736 -1.5594 4 Li :pz 0.0008 -0.0057 0.0399 0.0573 -0.1724 0.4541 -0.6869 5 Li :pz -0.0002 0.0026 -0.0056 -0.0534 -0.4351 -1.0832 0.3088 6 Li :dxx -0.0002 -0.0034 -0.0001 0.0185 -0.0047 -0.0761 0.0550 7 Li :dyy -0.0002 -0.0034 -0.0001 0.0185 -0.0047 -0.0761 0.0550 8 Li :dzz 0.0001 -0.0040 0.0087 -0.0087 0.0239 0.0519 0.1802 9 F :s 1.0006 -0.0009 -0.0104 -0.0073 0.0020 0.0117 -0.0037 10 F :s 0.0037 0.0382 0.9401 -0.0921 -0.0224 0.1171 0.0244 11 F :s -0.0023 -0.0038 0.0353 0.0344 -0.0300 -0.0969 0.0284 12 F :pz -0.0005 -0.0240 -0.0438 -0.9292 0.0170 0.0309 0.0433 13 F :pz 0.0006 0.0076 -0.0149 -0.0787 0.0127 0.0829 -0.0454 Orbital 8 9 10 11 12 13 14 1 Li :s -0.2939 0.0000 -0.3719 -1.1925 0.5050 0.6617 -0.1316 2 Li :s -0.7817 0.0000 -0.9090 -4.5811 0.9665 1.5816 -0.3594 3 Li :s 0.7664 -0.0000 0.4705 -0.1990 -0.1948 -0.2627 -0.0386 4 Li :pz -0.7807 -0.0000 -1.3629 -0.3597 0.0677 1.1084 -0.0413 5 Li :pz 0.4758 0.0000 0.4229 0.1754 -0.1361 -0.3012 0.0290 6 Li :dxx -0.2648 -0.4998 0.2639 1.2043 -0.1171 -0.3173 0.0966 7 Li :dyy -0.2648 0.4998 0.2639 1.2043 -0.1171 -0.3173 0.0966 8 Li :dzz 0.2887 -0.0000 -0.7330 1.1310 -0.3152 0.1611 0.1109 9 F :s 0.0024 -0.0000 -0.0747 -0.0181 -0.0106 0.7559 -0.0149 10 F :s 0.1371 -0.0000 0.1219 0.0405 -0.0509 3.0622 -0.0743 11 F :s 0.0409 0.0000 1.3790 0.3318 0.1004 -4.8829 0.0788 12 F :pz -0.1891 -0.0000 0.0473 -0.0779 -1.3902 -0.0792 0.0494 13 F :pz -0.1175 0.0000 -0.1596 -0.4035 1.8658 0.3263 -0.0968 14 F :dxx -0.0022 -0.0036 -0.0288 -0.0054 -0.0080 0.1518 -0.2862 15 F :dyy -0.0022 0.0036 -0.0288 -0.0054 -0.0080 0.1518 -0.2862 16 F :dzz 0.0024 0.0000 -0.0229 -0.0050 0.0034 0.1541 0.5830 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :px -0.1433 0.0553 1.2316 0.5252 -0.4167 0.0907 2 Li :px 0.0169 -1.0275 -0.7600 -0.1708 0.1016 -0.0427 3 Li :dxz -0.0626 0.1008 -0.2901 1.1076 -0.4344 0.0663 4 F :px -0.9036 0.1012 -0.1612 -0.2936 -1.3979 0.0574 5 F :px -0.0437 -0.0001 -0.0283 -0.3483 1.9849 -0.1069 6 F :dxz 0.0098 -0.0003 -0.0042 -0.0021 0.0191 1.0017 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :py -0.1433 0.0553 1.2316 0.5252 -0.4167 0.0907 2 Li :py 0.0169 -1.0275 -0.7600 -0.1708 0.1016 -0.0427 3 Li :dyz -0.0626 0.1008 -0.2901 1.1076 -0.4344 0.0663 4 F :py -0.9036 0.1012 -0.1612 -0.2936 -1.3979 0.0574 5 F :py -0.0437 -0.0001 -0.0283 -0.3483 1.9849 -0.1069 6 F :dyz 0.0098 -0.0003 -0.0042 -0.0021 0.0191 1.0017 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 Li :dxy -0.9997 -0.0485 2 F :dxy -0.0073 1.0008 Total CPU time used in SIRIUS : 0.07 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 16:41:29 2019 Host name : nazare087.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* 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 : -107.1485714896094237 Iter. 1: Coupled cluster CC2 energy : -107.1483359368607609 Iter. 2: Coupled cluster CC2 energy : -107.1513179496181749 Iter. 3: Coupled cluster CC2 energy : -107.1524762545340792 Iter. 4: Coupled cluster CC2 energy : -107.1525171568471677 Iter. 5: Coupled cluster CC2 energy : -107.1525084332830176 Iter. 6: Coupled cluster CC2 energy : -107.1525189670679623 Iter. 7: Coupled cluster CC2 energy : -107.1525224549185396 Iter. 8: Coupled cluster CC2 energy : -107.1525212195269887 Iter. 9: Coupled cluster CC2 energy : -107.1525210780626196 Iter. 10: Coupled cluster CC2 energy : -107.1525211141177891 Iter. 11: Coupled cluster CC2 energy : -107.1525210040416312 Iter. 12: Coupled cluster CC2 energy : -107.1525209647224699 Iter. 13: Coupled cluster CC2 energy : -107.1525209870528101 Iter. 14: Coupled cluster CC2 energy : -107.1525209880286127 CC2 energy converged to within 0.10D-07 is -107.152520988029 Final 2-norm of the CC vector function: 3.49031686D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9352746665 Total MP2 energy: -107.1485714896 Total CC2 energy: -107.1525209880 +--------------------------------------------+ ! 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. 49 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2089387305 5.6855120727 2 0.2780660298 7.5665615738 3 0.2858994307 7.7797192540 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.943582257500466 @@ 1 2 -106.874454958184629 @@ 1 3 -106.866621557333815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2125 % Double Excitation Contribution : 7.7875 % ||T1||/||T2|| : 3.4411 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 | | 0.891604 | | 1 1 | 2 4 | 38 | | -0.293704 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.087708 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.076021 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.068067 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.081686 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.092339 | | 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.058674 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.068067 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.081686 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.092339 | | 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.058674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.192055 Printed all double excitations greater than 0.055812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1550 % Double Excitation Contribution : 6.8450 % ||T1||/||T2|| : 3.6891 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 | | 0.645201 | | 2 2 | 2 1 | 50 | | -0.210977 | | 3 3 | 1 1 | 54 | | -0.645201 | | 3 3 | 2 1 | 55 | | 0.210977 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.055622 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.076281 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.073611 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.062416 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.062416 | | 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | 0.055622 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.076281 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.073611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.193034 Printed all double excitations greater than 0.052326 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7795 % Double Excitation Contribution : 8.2205 % ||T1||/||T2|| : 3.3414 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 | | 0.659753 | | 3 3 | 1 1 | 54 | | 0.659753 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 49 49 | 1225 | -0.057917 | | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.074374 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.074077 | | 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.099135 | | 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | 0.063232 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.063388 | | 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | 0.063232 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.063388 | | 3 3 3 3 | 1 1 1 1 | 54 54 | 1485 | -0.057917 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.074374 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.074077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.191603 Printed all double excitations greater than 0.057343 -------------------------- 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. 49 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2080106313 5.6602572083 2 0.2716609063 7.3922692973 3 0.2762726947 7.5177624415 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.944510356720897 @@ 1 2 -106.880860081685668 @@ 1 3 -106.876248293356170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8292 % Double Excitation Contribution (+/-): 1.1850 % / 1.9858 % ||T1||/||T2|| : 5.5261 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 | | 0.908638 | | 1 1 | 2 4 | 38 | | -0.308253 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.042282 | | 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | 0.038885 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.036726 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.041425 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.043070 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.046980 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.036726 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.041425 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.043070 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.046980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.196804 Printed all double excitations greater than 0.035613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6976 % Double Excitation Contribution (+/-): 0.9974 % / 1.3050 % ||T1||/||T2|| : 6.5140 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 | | 0.643375 | | 2 2 | 2 1 | 50 | | -0.247138 | | 3 3 | 1 1 | 54 | | 0.643375 | | 3 3 | 2 1 | 55 | | -0.247138 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.034882 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.042734 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.034882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197684 Printed all double excitations greater than 0.030347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5318 % Double Excitation Contribution (+/-): 0.6950 % / 1.7732 % ||T1||/||T2|| : 6.2861 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 | | 0.653987 | | 2 2 | 2 1 | 50 | | -0.228294 | | 3 3 | 1 1 | 54 | | -0.653987 | | 3 3 | 2 1 | 55 | | 0.228294 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.036135 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.047953 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | 0.033060 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | 0.031980 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | 0.033060 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | 0.031980 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.036135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197516 Printed all double excitations greater than 0.031421 ******************************************************************************* -------------------------- 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 0.2090330044 5.6880773950 2 0.2793483592 7.6014555310 3 0.2998536963 8.1594341364 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.943487983637695 @@ 2 2 -106.873172628814118 @@ 2 3 -106.852667291743970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2226 % Double Excitation Contribution : 7.7774 % ||T1||/||T2|| : 3.4435 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 | | 0.890729 | | 1 2 | 2 1 | 22 | | -0.297262 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.071835 | | 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | 0.064359 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.080025 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.095820 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.100920 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.061554 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.066718 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.080241 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.088019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.192065 Printed all double excitations greater than 0.055776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4406 % Double Excitation Contribution : 7.5594 % ||T1||/||T2|| : 3.4969 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 | | 0.909414 | | 2 1 | 2 4 | 17 | | -0.296882 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.075402 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.079721 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.094657 | | 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.059490 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.068495 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.076911 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.092921 | | 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.059476 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.084776 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.076651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.192292 Printed all double excitations greater than 0.054989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9060 % Double Excitation Contribution : 7.0940 % ||T1||/||T2|| : 3.6189 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 | | 0.260688 | | 1 2 | 2 1 | 22 | | 0.883015 | | 1 2 | 3 1 | 23 | | 0.238931 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | 0.064012 | | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.073958 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | 0.077865 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.099572 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.061903 | | 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.062000 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | 0.066624 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.083748 | | 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.056052 | | 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | 0.064102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.192776 Printed all double excitations greater than 0.053269 ******************************************************************************* -------------------------- 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 0.2085212019 5.6741505403 2 0.2781478348 7.5687875988 3 0.2963510022 8.0641209827 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.943999786146392 @@ 2 2 -106.874373153269644 @@ 2 3 -106.856169985796541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2302 % Double Excitation Contribution (+/-): 0.8676 % / 1.9022 % ||T1||/||T2|| : 5.9248 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 | | 0.907874 | | 1 2 | 2 1 | 22 | | -0.320781 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | -0.036446 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.036528 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.044106 | | 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | -0.033501 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.051031 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.033928 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.035707 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.040813 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.041412 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.044815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.197211 Printed all double excitations greater than 0.033286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0953 % Double Excitation Contribution (+/-): 1.0168 % / 1.8879 % ||T1||/||T2|| : 5.7816 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 | | 0.925640 | | 2 1 | 2 4 | 17 | | -0.318306 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.039003 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.043783 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.047679 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.034754 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.036131 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.039052 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043231 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.047182 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.042707 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.039168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.197074 Printed all double excitations greater than 0.034087 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4443 % Double Excitation Contribution (+/-): 0.7936 % / 1.7621 % ||T1||/||T2|| : 6.1748 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 | | 0.284164 | | 1 2 | 2 1 | 22 | | 0.889203 | | 1 2 | 3 1 | 23 | | 0.255219 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 4 | 4 38 | (-) 1262 | -0.032118 | | 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.034220 | | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | -0.038697 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.046507 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | -0.033253 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.037086 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.041932 | | 4 1 3 1 | 2 1 1 4 | 34 37 | (-) 1258 | -0.032291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.197428 Printed all double excitations greater than 0.031973 ******************************************************************************* -------------------------- 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 0.2090330044 5.6880773950 2 0.2793483592 7.6014555310 3 0.2998536963 8.1594341364 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.943487983637695 @@ 3 2 -106.873172628814118 @@ 3 3 -106.852667291743970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2226 % Double Excitation Contribution : 7.7774 % ||T1||/||T2|| : 3.4435 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 | | 0.890729 | | 1 3 | 2 1 | 24 | | -0.297262 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.088019 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.080025 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.095820 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.100920 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.061554 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.071835 | | 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | 0.064359 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.066718 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.080241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.192065 Printed all double excitations greater than 0.055776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4406 % Double Excitation Contribution : 7.5594 % ||T1||/||T2|| : 3.4969 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 | | 0.909414 | | 3 1 | 2 4 | 17 | | -0.296882 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.068495 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.076911 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.092921 | | 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.059476 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.075402 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.079721 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.094657 | | 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.059490 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.084776 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.076651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.192292 Printed all double excitations greater than 0.054989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9060 % Double Excitation Contribution : 7.0940 % ||T1||/||T2|| : 3.6189 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 | | 0.260688 | | 1 3 | 2 1 | 24 | | 0.883015 | | 1 3 | 3 1 | 25 | | 0.238931 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | 0.064102 | | 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | 0.064012 | | 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.062000 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | 0.066624 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.083748 | | 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.056052 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.073958 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | 0.077865 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.099572 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.061903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.192776 Printed all double excitations greater than 0.053269 ******************************************************************************* -------------------------- 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 0.2085212019 5.6741505403 2 0.2781478348 7.5687875988 3 0.2963510022 8.0641209827 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.943999786146406 @@ 3 2 -106.874373153269644 @@ 3 3 -106.856169985796541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2302 % Double Excitation Contribution (+/-): 0.8676 % / 1.9022 % ||T1||/||T2|| : 5.9248 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 | | 0.907874 | | 1 3 | 2 1 | 24 | | -0.320781 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.044815 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.036528 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.044106 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.051031 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | -0.036446 | | 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.033928 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.040813 | | 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | -0.033501 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.035707 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.041412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.197211 Printed all double excitations greater than 0.033286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0953 % Double Excitation Contribution (+/-): 1.0168 % / 1.8879 % ||T1||/||T2|| : 5.7816 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 | | 0.925640 | | 3 1 | 2 4 | 17 | | -0.318306 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.034754 | | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.039052 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.047182 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.039003 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043783 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.047679 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.042707 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.039168 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.036131 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.043231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.197074 Printed all double excitations greater than 0.034087 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4443 % Double Excitation Contribution (+/-): 0.7936 % / 1.7621 % ||T1||/||T2|| : 6.1748 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 | | 0.284164 | | 1 3 | 2 1 | 24 | | 0.889203 | | 1 3 | 3 1 | 25 | | 0.255219 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | (-) 1374 | -0.032291 | | 3 1 1 1 | 3 5 4 4 | 18 41 | (-) 1378 | -0.032118 | | 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | -0.033253 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.041932 | | 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.034220 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | -0.038697 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.046507 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.037086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.197428 Printed all double excitations greater than 0.031973 ******************************************************************************* -------------------------- 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. 9 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2780669080 7.5665854684 2 0.2795799354 7.6077570404 3 0.3793286787 10.3220584172 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.874454080076788 @@ 4 2 -106.872941052598136 @@ 4 3 -106.773192309357057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4764 % Double Excitation Contribution : 7.5236 % ||T1||/||T2|| : 3.5059 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 | | 0.642853 | | 2 3 | 2 1 | 15 | | -0.210209 | | 3 2 | 1 1 | 9 | | 0.642841 | | 3 2 | 2 1 | 10 | | -0.210205 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.058191 | | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.062444 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.071887 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.055336 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.063655 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.055335 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.063653 | | 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.058192 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.062445 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.071888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.192329 Printed all double excitations greater than 0.054858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8160 % Double Excitation Contribution : 7.1840 % ||T1||/||T2|| : 3.5944 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 | | -0.644562 | | 2 3 | 2 1 | 15 | | 0.208778 | | 3 2 | 1 1 | 9 | | 0.644618 | | 3 2 | 2 1 | 10 | | -0.208796 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.060824 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.071663 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.055043 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.063858 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.055048 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.063863 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.060818 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.071657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.192682 Printed all double excitations greater than 0.053606 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6525 % Double Excitation Contribution : 7.3475 % ||T1||/||T2|| : 3.5511 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 | | 0.208112 | | 2 3 | 2 1 | 15 | | 0.643900 | | 3 2 | 1 1 | 9 | | 0.208095 | | 3 2 | 2 1 | 10 | | 0.643842 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | 0.061243 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.061330 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | 0.066540 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.068873 | | 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | 0.061247 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.061336 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | 0.066544 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.068879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.192512 Printed all double excitations greater than 0.054213 ******************************************************************************* -------------------------- 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. 9 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2762729462 7.5177692871 2 0.2790246969 7.5926482316 3 0.3774610204 10.2712368491 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.876248041783811 @@ 4 2 -106.873496291122365 @@ 4 3 -106.775059967677379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5318 % Double Excitation Contribution (+/-): 0.6950 % / 1.7731 % ||T1||/||T2|| : 6.2862 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 | | 0.653984 | | 2 3 | 2 1 | 15 | | -0.228286 | | 3 2 | 1 1 | 9 | | 0.653993 | | 3 2 | 2 1 | 10 | | -0.228289 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.036150 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.031970 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.031970 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.036150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197516 Printed all double excitations greater than 0.031421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3798 % Double Excitation Contribution (+/-): 0.7245 % / 1.8957 % ||T1||/||T2|| : 6.0963 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 | | 0.659451 | | 2 3 | 2 1 | 15 | | -0.215949 | | 3 2 | 1 1 | 9 | | -0.659381 | | 3 2 | 2 1 | 10 | | 0.215928 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.036873 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.032402 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.032399 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.036877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.197362 Printed all double excitations greater than 0.032374 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4194 % Double Excitation Contribution (+/-): 0.7715 % / 1.8091 % ||T1||/||T2|| : 6.1441 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 | | 0.227168 | | 2 3 | 2 1 | 15 | | 0.653169 | | 3 2 | 1 1 | 9 | | 0.227179 | | 3 2 | 2 1 | 10 | | 0.653215 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.034300 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.034297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.197402 Printed all double excitations greater than 0.032129 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 : -107.1525209880286127 Iter. 1: Coupled cluster CCSD energy : -107.1450532285725643 Iter. 2: Coupled cluster CCSD energy : -107.1472481282039837 Iter. 3: Coupled cluster CCSD energy : -107.1485418906665643 Iter. 4: Coupled cluster CCSD energy : -107.1484498938683316 Iter. 5: Coupled cluster CCSD energy : -107.1484148876104996 Iter. 6: Coupled cluster CCSD energy : -107.1483919971375371 Iter. 7: Coupled cluster CCSD energy : -107.1483819747523967 Iter. 8: Coupled cluster CCSD energy : -107.1483791927919214 Iter. 9: Coupled cluster CCSD energy : -107.1483796392741255 Iter. 10: Coupled cluster CCSD energy : -107.1483797314988919 Iter. 11: Coupled cluster CCSD energy : -107.1483798005987751 Iter. 12: Coupled cluster CCSD energy : -107.1483797991841982 CCSD energy converged to within 0.10D-07 is -107.148379799184 Final 2-norm of the CC vector function: 1.35038574D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9352746665 Total RSTAR energy: -107.1525209880 Total CCSD energy: -107.1483797992 +--------------------------------------------+ ! 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 0.2491212364 6.7789336782 2 0.3049453845 8.2979860201 3 0.3239026473 8.8138393835 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.899258562796604 @@ 1 2 -106.843434414704575 @@ 1 3 -106.824477151841421 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4837 % Double Excitation Contribution : 4.5163 % ||T1||/||T2|| : 4.5980 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 | | 0.886900 | | 1 1 | 2 4 | 38 | | -0.345380 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.057436 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.069782 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.050589 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.066790 | | 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.050172 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.050589 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.066790 | | 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.050172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.195432 Printed all double excitations greater than 0.042503 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4530 % Double Excitation Contribution : 4.5470 % ||T1||/||T2|| : 4.5818 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 | | 0.633590 | | 2 2 | 2 1 | 50 | | -0.257729 | | 3 3 | 1 1 | 54 | | -0.633590 | | 3 3 | 2 1 | 55 | | 0.257729 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.057692 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.064808 | | 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | 0.044076 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.043193 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.043193 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.057692 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.064808 | | 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | -0.044076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195400 Printed all double excitations greater than 0.042647 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2538 % Double Excitation Contribution : 4.7462 % ||T1||/||T2|| : 4.4799 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 | | 0.656279 | | 3 3 | 1 1 | 54 | | 0.656279 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.052181 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.062023 | | 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | 0.045322 | | 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.054832 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.047330 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.047330 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.052181 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.062023 | | 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | 0.045322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.195196 Printed all double excitations greater than 0.043571 -------------------------- 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 0.2469718506 6.7204459168 2 0.2945216999 8.0143431350 3 0.3012051348 8.1962086503 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.901407948544787 @@ 1 2 -106.853858099254367 @@ 1 3 -106.847174664336663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3733 % Double Excitation Contribution (+/-): 0.5011 % / 1.1256 % ||T1||/||T2|| : 7.7765 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 | | 0.889951 | | 1 1 | 2 4 | 38 | | -0.359273 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.026832 | | 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | 0.034916 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.027737 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.033617 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.027737 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.033617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.198367 Printed all double excitations greater than 0.025509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6992 % Double Excitation Contribution (+/-): 0.5045 % / 0.7963 % ||T1||/||T2|| : 8.7107 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 | | 0.617547 | | 2 2 | 2 1 | 50 | | -0.296641 | | 3 3 | 1 1 | 54 | | 0.617547 | | 3 3 | 2 1 | 55 | | -0.296641 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.025856 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.022822 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.025856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198695 Printed all double excitations greater than 0.022811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5907 % Double Excitation Contribution (+/-): 0.3012 % / 1.1081 % ||T1||/||T2|| : 8.3639 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 | | 0.633819 | | 2 2 | 2 1 | 50 | | -0.277991 | | 3 3 | 1 1 | 54 | | -0.633819 | | 3 3 | 2 1 | 55 | | 0.277991 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.027193 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.027089 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | 0.025552 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | 0.025552 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.027193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198586 Printed all double excitations greater than 0.023743 ******************************************************************************* -------------------------- 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 0.2406442296 6.5482625885 2 0.3148258413 8.5668469274 3 0.3281025849 8.9281254971 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.907735569621821 @@ 2 2 -106.833553957862748 @@ 2 3 -106.820277214317343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1969 % Double Excitation Contribution : 4.8031 % ||T1||/||T2|| : 4.4519 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 | | 0.888896 | | 1 2 | 2 1 | 22 | | -0.337636 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.045642 | | 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | 0.051826 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.047696 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.065303 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.084667 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.062419 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.051475 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.066142 | | 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.047947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.195138 Printed all double excitations greater than 0.043832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5023 % Double Excitation Contribution : 4.4977 % ||T1||/||T2|| : 4.6080 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 | | 0.891632 | | 2 1 | 2 4 | 17 | | -0.375112 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.042695 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.051495 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.068642 | | 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.050414 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.048297 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.066170 | | 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.049738 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.054649 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.068739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195451 Printed all double excitations greater than 0.042415 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4642 % Double Excitation Contribution : 4.5358 % ||T1||/||T2|| : 4.5877 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 | | 0.295647 | | 1 2 | 2 1 | 22 | | 0.867732 | | 1 2 | 3 1 | 23 | | 0.289626 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | 0.051055 | | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.045626 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | 0.056749 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.082371 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.062179 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | 0.044030 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.061923 | | 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.047862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195412 Printed all double excitations greater than 0.042595 ******************************************************************************* -------------------------- 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 0.2380069660 6.4764989973 2 0.3122825852 8.4976414067 3 0.3235480821 8.8041911723 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.910372833152451 @@ 2 2 -106.836097214029408 @@ 2 3 -106.824831717087534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4483 % Double Excitation Contribution (+/-): 0.3807 % / 1.1710 % ||T1||/||T2|| : 7.9653 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 | | 0.890531 | | 1 2 | 2 1 | 22 | | -0.368598 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 12 3 3 | 14 36 | (-) 1204 | -0.026021 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.030591 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.041536 | | 1 1 2 1 | 2 12 1 3 | 22 36 | (-) 1212 | -0.031085 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.026115 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.027485 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.033378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.198442 Printed all double excitations greater than 0.024913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4784 % Double Excitation Contribution (+/-): 0.4324 % / 1.0892 % ||T1||/||T2|| : 8.0449 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 | | 0.893807 | | 2 1 | 2 4 | 17 | | -0.399556 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.026182 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.033578 | | 2 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025011 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.027709 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.033331 | | 2 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.024969 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.027082 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.034658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.024671 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5382 % Double Excitation Contribution (+/-): 0.3521 % / 1.1096 % ||T1||/||T2|| : 8.2104 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 | | 0.332418 | | 1 2 | 2 1 | 22 | | 0.857554 | | 1 2 | 3 1 | 23 | | 0.305544 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 4 | 4 38 | (-) 1262 | -0.025295 | | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | -0.027672 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.038032 | | 2 1 1 1 | 2 2 3 4 | 12 38 | (-) 1270 | -0.030336 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.030961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198533 Printed all double excitations greater than 0.024181 ******************************************************************************* -------------------------- 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 0.2406442296 6.5482625885 2 0.3148258413 8.5668469274 3 0.3281025849 8.9281254971 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.907735569621821 @@ 3 2 -106.833553957862748 @@ 3 3 -106.820277214317343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1969 % Double Excitation Contribution : 4.8031 % ||T1||/||T2|| : 4.4519 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 | | 0.888896 | | 1 3 | 2 1 | 24 | | -0.337636 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.066142 | | 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.047947 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.047696 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.065303 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.084667 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.062419 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.045642 | | 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | 0.051826 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.051475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.195138 Printed all double excitations greater than 0.043832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5023 % Double Excitation Contribution : 4.4977 % ||T1||/||T2|| : 4.6080 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 | | 0.891632 | | 3 1 | 2 4 | 17 | | -0.375112 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.048297 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.066170 | | 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.049738 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.042695 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.051495 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.068642 | | 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.050414 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.054649 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.068739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195451 Printed all double excitations greater than 0.042415 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4642 % Double Excitation Contribution : 4.5358 % ||T1||/||T2|| : 4.5877 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 | | 0.295647 | | 1 3 | 2 1 | 24 | | 0.867732 | | 1 3 | 3 1 | 25 | | 0.289626 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | 0.051055 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | 0.044030 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.061923 | | 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.047862 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.045626 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | 0.056749 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.082371 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.062179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195412 Printed all double excitations greater than 0.042595 ******************************************************************************* -------------------------- 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 0.2380069660 6.4764989973 2 0.3122825852 8.4976414067 3 0.3235480821 8.8041911723 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.910372833152451 @@ 3 2 -106.836097214029408 @@ 3 3 -106.824831717087534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4483 % Double Excitation Contribution (+/-): 0.3807 % / 1.1710 % ||T1||/||T2|| : 7.9653 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 | | 0.890531 | | 1 3 | 2 1 | 24 | | -0.368598 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.033378 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.030591 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.041536 | | 3 1 1 1 | 2 4 2 4 | 7 40 | (-) 1333 | -0.031085 | | 1 1 3 1 | 6 3 1 4 | 28 39 | (-) 1320 | -0.026021 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.026115 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.027485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.198442 Printed all double excitations greater than 0.024913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4784 % Double Excitation Contribution (+/-): 0.4324 % / 1.0892 % ||T1||/||T2|| : 8.0449 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 | | 0.893807 | | 3 1 | 2 4 | 17 | | -0.399556 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.033331 | | 3 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.024969 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.026182 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.033578 | | 3 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025011 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.027082 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.034658 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.027709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.024671 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5382 % Double Excitation Contribution (+/-): 0.3521 % / 1.1096 % ||T1||/||T2|| : 8.2104 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 | | 0.332418 | | 1 3 | 2 1 | 24 | | 0.857554 | | 1 3 | 3 1 | 25 | | 0.305544 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 4 4 | 18 41 | (-) 1378 | -0.025295 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.030961 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | -0.027672 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.038032 | | 1 1 3 1 | 9 5 1 4 | 31 41 | (-) 1391 | -0.030336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198533 Printed all double excitations greater than 0.024181 ******************************************************************************* -------------------------- 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 0.3049454866 8.2979887983 2 0.3063480873 8.3361555042 3 0.4070821606 11.0772690769 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.843434312607002 @@ 4 2 -106.842031711930687 @@ 4 3 -106.741297638591760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1343 % Double Excitation Contribution : 4.8657 % ||T1||/||T2|| : 4.4218 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 | | 0.632534 | | 2 3 | 2 1 | 15 | | -0.257291 | | 3 2 | 1 1 | 9 | | 0.632535 | | 3 2 | 2 1 | 10 | | -0.257291 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.044625 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.059597 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.048227 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.048227 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.044625 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.059597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.195074 Printed all double excitations greater than 0.044117 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4213 % Double Excitation Contribution : 4.5787 % ||T1||/||T2|| : 4.5651 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 | | -0.633738 | | 2 3 | 2 1 | 15 | | 0.257060 | | 3 2 | 1 1 | 9 | | 0.633737 | | 3 2 | 2 1 | 10 | | -0.257060 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 1 4 | 1 46 | 1967 | -0.043605 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.058795 | | 3 1 2 1 | 4 5 1 3 | 12 29 | 1672 | 0.043605 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.048018 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.048018 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.058796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195368 Printed all double excitations greater than 0.042796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2260 % Double Excitation Contribution : 4.7740 % ||T1||/||T2|| : 4.4662 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 | | 0.269246 | | 2 3 | 2 1 | 15 | | 0.629014 | | 3 2 | 1 1 | 9 | | 0.269239 | | 3 2 | 2 1 | 10 | | 0.628998 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.048584 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | 0.048678 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.059511 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.048585 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | 0.048679 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.059512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.195168 Printed all double excitations greater than 0.043699 ******************************************************************************* -------------------------- 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 0.3012001611 8.1960733084 2 0.3057107264 8.3188120331 3 0.4046113671 11.0100353647 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.847179638061604 @@ 4 2 -106.842669072787714 @@ 4 3 -106.743768432128377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5906 % Double Excitation Contribution (+/-): 0.3012 % / 1.1082 % ||T1||/||T2|| : 8.3638 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 | | 0.633818 | | 2 3 | 2 1 | 15 | | -0.277987 | | 3 2 | 1 1 | 9 | | 0.633818 | | 3 2 | 2 1 | 10 | | -0.277987 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.029314 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.029314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198586 Printed all double excitations greater than 0.023744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5025 % Double Excitation Contribution (+/-): 0.3148 % / 1.1827 % ||T1||/||T2|| : 8.1104 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 | | 0.642693 | | 2 3 | 2 1 | 15 | | -0.263263 | | 3 2 | 1 1 | 9 | | -0.642695 | | 3 2 | 2 1 | 10 | | 0.263264 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.030174 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.030174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198497 Printed all double excitations greater than 0.024474 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4987 % Double Excitation Contribution (+/-): 0.3481 % / 1.1532 % ||T1||/||T2|| : 8.1000 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 | | 0.293493 | | 2 3 | 2 1 | 15 | | 0.628308 | | 3 2 | 1 1 | 9 | | 0.293494 | | 3 2 | 2 1 | 10 | | 0.628310 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.028910 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.028909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198493 Printed all double excitations greater than 0.024505 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 : -107.1483797991841982 Iter. 1: Coupled cluster CC3 energy : -107.1522696389840945 Iter. 2: Coupled cluster CC3 energy : -107.1517753341150296 Iter. 3: Coupled cluster CC3 energy : -107.1518864624179344 Iter. 4: Coupled cluster CC3 energy : -107.1519257968542860 Iter. 5: Coupled cluster CC3 energy : -107.1519347116350929 Iter. 6: Coupled cluster CC3 energy : -107.1519340775143547 Iter. 7: Coupled cluster CC3 energy : -107.1519339047059702 Iter. 8: Coupled cluster CC3 energy : -107.1519339050976214 CC3 energy converged to within 0.10D-07 is -107.151933905098 Final 2-norm of the CC vector function: 6.26265659D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9352746665 Total RSTAR energy: -107.1483797992 Total CC3 energy: -107.1519339051 +--------------------------------------------+ ! 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= 0.323903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2457479699 6.6871424279 2 0.3059685698 8.3258283099 3 0.3217124406 8.7542408257 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.906185935194515 @@ 1 2 -106.845965335265120 @@ 1 3 -106.830221464520832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8965 % Double Excitation Contribution : 9.1035 % ||T1||/||T2|| : 3.1599 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 | | 0.868100 | | 1 1 | 2 4 | 38 | | -0.326269 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.090344 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.070662 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.075016 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.092295 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.102637 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.075016 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.092295 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.102637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.190679 Printed all double excitations greater than 0.060344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5529 % Double Excitation Contribution : 7.4471 % ||T1||/||T2|| : 3.5253 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 | | 0.622395 | | 2 2 | 2 1 | 50 | | -0.257091 | | 3 3 | 1 1 | 54 | | -0.622395 | | 3 3 | 2 1 | 55 | | 0.257091 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.084256 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.083347 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.061798 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.061798 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.084256 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.083347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.192409 Printed all double excitations greater than 0.054579 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8792 % Double Excitation Contribution : 9.1208 % ||T1||/||T2|| : 3.1566 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 | | 0.646906 | | 3 3 | 1 1 | 54 | | 0.646906 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.081891 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.083092 | | 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.102648 | | 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | 0.073157 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.069781 | | 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | 0.073157 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.069781 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.081891 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.083092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.190661 Printed all double excitations greater than 0.060401 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= 0.321712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245759 6.687431 2 0.305975 8.326003 3 0.321722 8.754488 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.830212385847062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9062 % Double Excitation Contribution : 9.0938 % ||T1||/||T2|| : 3.1617 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 | | 0.868152 | | 1 1 | 2 4 | 38 | | -0.326275 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.090284 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.070655 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.074945 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.092227 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.102587 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.074945 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.092227 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.102587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.190689 Printed all double excitations greater than 0.060312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5579 % Double Excitation Contribution : 7.4421 % ||T1||/||T2|| : 3.5266 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 | | 0.622425 | | 2 2 | 2 1 | 50 | | -0.257068 | | 3 3 | 1 1 | 54 | | -0.622425 | | 3 3 | 2 1 | 55 | | 0.257068 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.084216 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.083332 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.061772 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.061772 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.084216 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.083332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.192414 Printed all double excitations greater than 0.054560 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8880 % Double Excitation Contribution : 9.1120 % ||T1||/||T2|| : 3.1582 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 | | 0.646937 | | 3 3 | 1 1 | 54 | | 0.646937 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.081843 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.083063 | | 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.102565 | | 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | 0.073109 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.069751 | | 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | 0.073109 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.069751 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.081843 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.083063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.190670 Printed all double excitations greater than 0.060372 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= 0.305975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245828 6.689308 2 0.305988 8.326349 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.845946198769397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9755 % Double Excitation Contribution : 9.0245 % ||T1||/||T2|| : 3.1751 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 | | 0.868477 | | 1 1 | 2 4 | 38 | | -0.326432 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.089902 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.070706 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.074366 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.091673 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.102198 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.074366 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.091673 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.102198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.190762 Printed all double excitations greater than 0.060082 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5916 % Double Excitation Contribution : 7.4084 % ||T1||/||T2|| : 3.5353 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 | | 0.622573 | | 2 2 | 2 1 | 50 | | -0.257037 | | 3 3 | 1 1 | 54 | | -0.622573 | | 3 3 | 2 1 | 55 | | 0.257037 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.083934 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.083172 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.061592 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.061592 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.083934 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.083172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.192449 Printed all double excitations greater than 0.054437 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.245828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246080 6.696185 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246080 6.696185 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 -106.905853632133244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2213 % Double Excitation Contribution : 8.7787 % ||T1||/||T2|| : 3.2235 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 | | 0.869468 | | 1 1 | 2 4 | 38 | | -0.327448 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.088489 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.070821 | | 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.072326 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.089702 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.100789 | | 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.072326 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.089702 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.100789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.191020 Printed all double excitations greater than 0.059258 -------------------------- 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= 0.301205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2442839915 6.6473055486 2 0.2973980084 8.0926114710 3 0.3031884480 8.2501773457 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.907649913615614 @@ 1 2 -106.854535896655051 @@ 1 3 -106.848745457129070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3032 % Double Excitation Contribution (+/-): 1.3759 % / 2.3209 % ||T1||/||T2|| : 5.1040 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 | | 0.885873 | | 1 1 | 2 4 | 38 | | -0.343370 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.042702 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.042879 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.046658 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.045936 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.052107 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.042879 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.046658 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.045936 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.052107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.196268 Printed all double excitations greater than 0.038454 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6885 % Double Excitation Contribution (+/-): 1.0803 % / 1.2312 % ||T1||/||T2|| : 6.5009 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 | | 0.616247 | | 2 2 | 2 1 | 50 | | -0.293967 | | 3 3 | 1 1 | 54 | | 0.616247 | | 3 3 | 2 1 | 55 | | -0.293967 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.034473 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.043364 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | 0.034738 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | 0.031215 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | 0.034738 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | 0.031215 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.034473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.197675 Printed all double excitations greater than 0.030407 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5030 % Double Excitation Contribution (+/-): 0.5552 % / 1.9418 % ||T1||/||T2|| : 6.2489 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 | | 0.630309 | | 2 2 | 2 1 | 50 | | -0.276702 | | 3 3 | 1 1 | 54 | | -0.630309 | | 3 3 | 2 1 | 55 | | 0.276702 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.036201 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.047679 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | 0.038158 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | 0.035748 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | 0.038158 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | 0.035748 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.036201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197487 Printed all double excitations greater than 0.031604 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= 0.303188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244269 6.646907 2 0.297412 8.092984 3 0.303202 8.250558 Converged root to diff. -0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.848731461111441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2991 % Double Excitation Contribution (+/-): 1.3777 % / 2.3233 % ||T1||/||T2|| : 5.1010 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 | | 0.885857 | | 1 1 | 2 4 | 38 | | -0.343368 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.042731 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.042915 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.046693 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.045959 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.052130 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.042915 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.046693 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.045959 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.052130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.196264 Printed all double excitations greater than 0.038476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6885 % Double Excitation Contribution (+/-): 1.0803 % / 1.2312 % ||T1||/||T2|| : 6.5009 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 | | 0.616249 | | 2 2 | 2 1 | 50 | | -0.293969 | | 3 3 | 1 1 | 54 | | 0.616249 | | 3 3 | 2 1 | 55 | | -0.293969 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.034473 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.043364 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | 0.034738 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | 0.031215 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | 0.034738 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | 0.031215 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.034473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.197675 Printed all double excitations greater than 0.030407 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5030 % Double Excitation Contribution (+/-): 0.5552 % / 1.9418 % ||T1||/||T2|| : 6.2489 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 | | 0.630309 | | 2 2 | 2 1 | 50 | | -0.276702 | | 3 3 | 1 1 | 54 | | -0.630309 | | 3 3 | 2 1 | 55 | | 0.276702 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.036201 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | -0.047679 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | 0.038158 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | 0.035748 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | 0.038158 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | 0.035748 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | -0.036201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197487 Printed all double excitations greater than 0.031604 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= 0.297412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244310 6.648014 2 0.297400 8.092660 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 -106.854534125417331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3107 % Double Excitation Contribution (+/-): 1.3730 % / 2.3163 % ||T1||/||T2|| : 5.1093 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 | | 0.885929 | | 1 1 | 2 4 | 38 | | -0.343354 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.042646 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.042824 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.046596 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.045893 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.052061 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.042824 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.046596 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.045893 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.052061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.196276 Printed all double excitations greater than 0.038415 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6915 % Double Excitation Contribution (+/-): 1.0787 % / 1.2298 % ||T1||/||T2|| : 6.5052 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 | | 0.616265 | | 2 2 | 2 1 | 50 | | -0.293956 | | 3 3 | 1 1 | 54 | | 0.616265 | | 3 3 | 2 1 | 55 | | -0.293956 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.034450 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.043308 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | 0.034704 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | 0.031196 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | 0.034704 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | 0.031196 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.034450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.197678 Printed all double excitations greater than 0.030388 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244498 6.653126 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244500 6.653179 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.907434077220529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4186 % Double Excitation Contribution (+/-): 1.3232 % / 2.2581 % ||T1||/||T2|| : 5.1887 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 | | 0.886219 | | 1 1 | 2 4 | 38 | | -0.344043 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.042036 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.041826 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.045696 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.045201 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.051400 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.041826 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.045696 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.045201 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.051400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.196386 Printed all double excitations greater than 0.037849 ******************************************************************************* -------------------------- 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= 0.328103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2398546987 6.5267783617 2 0.3138158901 8.5393647571 3 0.3299697736 8.9789342875 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.912079206366357 @@ 2 2 -106.838118014982427 @@ 2 3 -106.821964131483341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2511 % Double Excitation Contribution : 8.7489 % ||T1||/||T2|| : 3.2296 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 | | 0.870740 | | 1 2 | 2 1 | 22 | | -0.326173 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.073410 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.077741 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.098725 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.113728 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.061427 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.070801 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.088022 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.097071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.191051 Printed all double excitations greater than 0.059157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6290 % Double Excitation Contribution : 8.3710 % ||T1||/||T2|| : 3.3085 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 | | 0.872582 | | 2 1 | 2 4 | 17 | | -0.369764 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.075155 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.087612 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.100154 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.070895 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.085090 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.098011 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.082296 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.069721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.191446 Printed all double excitations greater than 0.057865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1683 % Double Excitation Contribution : 7.8317 % ||T1||/||T2|| : 3.4305 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 | | 0.284469 | | 1 2 | 2 1 | 22 | | 0.854746 | | 1 2 | 3 1 | 23 | | 0.281495 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.072276 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | 0.085084 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.107348 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.061745 | | 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.063491 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | 0.073832 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.087457 | | 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | 0.061382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.192009 Printed all double excitations greater than 0.055970 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= 0.329970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239850 6.526646 2 0.313810 8.539191 3 0.329967 8.978869 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.821966513793427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2446 % Double Excitation Contribution : 8.7554 % ||T1||/||T2|| : 3.2282 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 | | 0.870709 | | 1 2 | 2 1 | 22 | | -0.326152 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.073448 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.077790 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.098772 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.113764 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.061430 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.070851 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.088070 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.097106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.191044 Printed all double excitations greater than 0.059179 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6229 % Double Excitation Contribution : 8.3771 % ||T1||/||T2|| : 3.3072 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 | | 0.872545 | | 2 1 | 2 4 | 17 | | -0.369764 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.075203 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.087659 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.100188 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.070945 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.085138 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.098046 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.082335 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.069727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.191440 Printed all double excitations greater than 0.057887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1632 % Double Excitation Contribution : 7.8368 % ||T1||/||T2|| : 3.4293 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 | | 0.284448 | | 1 2 | 2 1 | 22 | | 0.854728 | | 1 2 | 3 1 | 23 | | 0.281486 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.072315 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | 0.085118 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.107376 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.061748 | | 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.063531 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | 0.073870 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.087486 | | 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | 0.061412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.192003 Printed all double excitations greater than 0.055989 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= 0.313810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239888 6.527695 2 0.313846 8.540184 Converged root to diff. -0.000036 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.838087901734681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3001 % Double Excitation Contribution : 8.6999 % ||T1||/||T2|| : 3.2395 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 | | 0.870988 | | 1 2 | 2 1 | 22 | | -0.326241 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.073107 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.077384 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.098376 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.113468 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.061462 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.070378 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.087615 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.096785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.191102 Printed all double excitations greater than 0.058991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6764 % Double Excitation Contribution : 8.3236 % ||T1||/||T2|| : 3.3187 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 | | 0.872838 | | 2 1 | 2 4 | 17 | | -0.369798 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.074764 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.087219 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.099872 | | 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.070476 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.084687 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.097725 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.082012 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.069741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191496 Printed all double excitations greater than 0.057701 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.239888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240065 6.532503 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240065 6.532500 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.911868936865204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5354 % Double Excitation Contribution : 8.4646 % ||T1||/||T2|| : 3.2884 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 | | 0.872090 | | 1 2 | 2 1 | 22 | | -0.326809 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.071679 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.075678 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.096702 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.112215 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.061596 | | 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.068285 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.085584 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.095337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.191348 Printed all double excitations greater than 0.058188 ******************************************************************************* -------------------------- 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= 0.323548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2382403831 6.4828505980 2 0.3119995350 8.4899392204 3 0.3259060437 8.8683545721 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.913693522029135 @@ 2 2 -106.839934370089111 @@ 2 3 -106.826027861372921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9185 % Double Excitation Contribution (+/-): 0.8756 % / 2.2059 % ||T1||/||T2|| : 5.6082 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 | | 0.887021 | | 1 2 | 2 1 | 22 | | -0.356228 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | -0.037139 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.037740 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.048151 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.056858 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.036163 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.040430 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.044952 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.043544 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.049450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.196894 Printed all double excitations greater than 0.035108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9132 % Double Excitation Contribution (+/-): 0.9963 % / 2.0905 % ||T1||/||T2|| : 5.6033 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 | | 0.887675 | | 2 1 | 2 4 | 17 | | -0.395741 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.042379 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041823 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049875 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.035942 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.040143 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.043164 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043969 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049792 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.041634 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.035633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196889 Printed all double excitations greater than 0.035138 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2956 % Double Excitation Contribution (+/-): 0.7407 % / 1.9637 % ||T1||/||T2|| : 5.9981 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 | | 0.316139 | | 1 2 | 2 1 | 22 | | 0.857927 | | 1 2 | 3 1 | 23 | | 0.299376 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.033754 | | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | -0.042018 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.050633 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | 0.032962 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | -0.036860 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.036527 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.044173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.197277 Printed all double excitations greater than 0.032890 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= 0.325906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238229 6.482539 2 0.311991 8.489701 3 0.325903 8.868283 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.826030475713523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9151 % Double Excitation Contribution (+/-): 0.8766 % / 2.2083 % ||T1||/||T2|| : 5.6050 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 | | 0.887021 | | 1 2 | 2 1 | 22 | | -0.356178 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | -0.037163 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.037780 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.048182 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.056879 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.036201 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.040461 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.044990 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.043560 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.049476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.196891 Printed all double excitations greater than 0.035128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9100 % Double Excitation Contribution (+/-): 0.9975 % / 2.0925 % ||T1||/||T2|| : 5.6002 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 | | 0.887654 | | 2 1 | 2 4 | 17 | | -0.395740 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.042416 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041847 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049900 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.035975 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.040173 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.043196 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043992 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049814 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.041657 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.035640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196886 Printed all double excitations greater than 0.035157 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2932 % Double Excitation Contribution (+/-): 0.7415 % / 1.9653 % ||T1||/||T2|| : 5.9953 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 | | 0.316105 | | 1 2 | 2 1 | 22 | | 0.857926 | | 1 2 | 3 1 | 23 | | 0.299366 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.033780 | | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | -0.042042 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.050648 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | 0.032987 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | -0.036886 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.036545 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.044189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.197275 Printed all double excitations greater than 0.032905 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= 0.311991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238256 6.483282 2 0.312019 8.490461 Converged root to diff. -0.000028 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.839915197554831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9349 % Double Excitation Contribution (+/-): 0.8697 % / 2.1954 % ||T1||/||T2|| : 5.6236 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 | | 0.887106 | | 1 2 | 2 1 | 22 | | -0.356227 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | -0.037008 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.037592 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.047997 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.056745 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.035988 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.040241 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.044784 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.043407 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.049329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.196911 Printed all double excitations greater than 0.035015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9297 % Double Excitation Contribution (+/-): 0.9902 % / 2.0802 % ||T1||/||T2|| : 5.6187 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 | | 0.887771 | | 2 1 | 2 4 | 17 | | -0.395729 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.042219 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041698 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049759 | | 2 1 1 1 | 1 4 2 3 | 6 28 | (-) 924 | 0.035766 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.039960 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.042993 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043844 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049667 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.041507 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.035642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196906 Printed all double excitations greater than 0.035045 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238382 6.486691 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238383 6.486719 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.913551358880198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0332 % Double Excitation Contribution (+/-): 0.8349 % / 2.1319 % ||T1||/||T2|| : 5.7189 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 | | 0.887340 | | 1 2 | 2 1 | 22 | | -0.356941 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | -0.036242 | | 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.036659 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.047064 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.056057 | | 1 1 2 1 | 4 12 1 3 | 24 36 | (-) 1214 | 0.034930 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.039099 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.043750 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.042597 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.048572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.197011 Printed all double excitations greater than 0.034449 ******************************************************************************* -------------------------- 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= 0.328103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2398546987 6.5267783617 2 0.3138158901 8.5393647571 3 0.3299697736 8.9789342875 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.912079206366357 @@ 3 2 -106.838118014982427 @@ 3 3 -106.821964131483341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2511 % Double Excitation Contribution : 8.7489 % ||T1||/||T2|| : 3.2296 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 | | 0.870740 | | 1 3 | 2 1 | 24 | | -0.326173 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.097071 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.077741 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.098725 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.113728 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.061427 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.073410 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.070801 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.088022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.191051 Printed all double excitations greater than 0.059157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6290 % Double Excitation Contribution : 8.3710 % ||T1||/||T2|| : 3.3085 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 | | 0.872582 | | 3 1 | 2 4 | 17 | | -0.369764 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.070895 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.085090 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.098011 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.075155 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.087612 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.100154 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.082296 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.069721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.191446 Printed all double excitations greater than 0.057865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1683 % Double Excitation Contribution : 7.8317 % ||T1||/||T2|| : 3.4305 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 | | 0.284469 | | 1 3 | 2 1 | 24 | | 0.854746 | | 1 3 | 3 1 | 25 | | 0.281495 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | 0.061382 | | 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.063491 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | 0.073832 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.087457 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.072276 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | 0.085084 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.107348 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.061745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.192009 Printed all double excitations greater than 0.055970 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= 0.329970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239850 6.526646 2 0.313810 8.539191 3 0.329967 8.978869 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.821966513793427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2446 % Double Excitation Contribution : 8.7554 % ||T1||/||T2|| : 3.2282 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 | | 0.870709 | | 1 3 | 2 1 | 24 | | -0.326152 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.097106 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.077790 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.098772 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.113764 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.061430 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.073448 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.070851 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.088070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.191044 Printed all double excitations greater than 0.059179 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6229 % Double Excitation Contribution : 8.3771 % ||T1||/||T2|| : 3.3072 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 | | 0.872545 | | 3 1 | 2 4 | 17 | | -0.369764 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.070945 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.085138 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.098046 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.075203 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.087659 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.100188 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.082335 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.069727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.191440 Printed all double excitations greater than 0.057887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1632 % Double Excitation Contribution : 7.8368 % ||T1||/||T2|| : 3.4293 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 | | 0.284448 | | 1 3 | 2 1 | 24 | | 0.854728 | | 1 3 | 3 1 | 25 | | 0.281486 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | 0.061412 | | 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.063531 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | 0.073870 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.087486 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.072315 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | 0.085118 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.107376 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.061748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.192003 Printed all double excitations greater than 0.055989 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= 0.313810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239888 6.527695 2 0.313846 8.540184 Converged root to diff. -0.000036 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.838087901734681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3001 % Double Excitation Contribution : 8.6999 % ||T1||/||T2|| : 3.2395 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 | | 0.870988 | | 1 3 | 2 1 | 24 | | -0.326241 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.096785 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.077384 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.098376 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.113468 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.061462 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.073107 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.070378 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.087615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.191102 Printed all double excitations greater than 0.058991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6764 % Double Excitation Contribution : 8.3236 % ||T1||/||T2|| : 3.3187 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 | | 0.872838 | | 3 1 | 2 4 | 17 | | -0.369798 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.070476 | | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.084687 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.097725 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.074764 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.087219 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.099872 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.082012 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.069741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191496 Printed all double excitations greater than 0.057701 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.239888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240065 6.532503 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240065 6.532500 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.911868936865204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5354 % Double Excitation Contribution : 8.4646 % ||T1||/||T2|| : 3.2884 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 | | 0.872090 | | 1 3 | 2 1 | 24 | | -0.326809 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.095337 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.075678 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.096702 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.112215 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.061596 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.071679 | | 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.068285 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.085584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.191348 Printed all double excitations greater than 0.058188 ******************************************************************************* -------------------------- 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= 0.323548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2382403831 6.4828505980 2 0.3119995350 8.4899392204 3 0.3259060437 8.8683545721 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.913693522029135 @@ 3 2 -106.839934370089111 @@ 3 3 -106.826027861372921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9185 % Double Excitation Contribution (+/-): 0.8756 % / 2.2059 % ||T1||/||T2|| : 5.6082 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 | | 0.887021 | | 1 3 | 2 1 | 24 | | -0.356228 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.049450 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.037740 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.048151 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.056858 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | -0.037139 | | 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.036163 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.044952 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.040430 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.043544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.196894 Printed all double excitations greater than 0.035108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9132 % Double Excitation Contribution (+/-): 0.9963 % / 2.0905 % ||T1||/||T2|| : 5.6033 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 | | 0.887675 | | 3 1 | 2 4 | 17 | | -0.395741 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.035942 | | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.043164 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049792 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.042379 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041823 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049875 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.041634 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.035633 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.040143 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.043969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196889 Printed all double excitations greater than 0.035138 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2956 % Double Excitation Contribution (+/-): 0.7407 % / 1.9637 % ||T1||/||T2|| : 5.9981 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 | | 0.316139 | | 1 3 | 2 1 | 24 | | 0.857927 | | 1 3 | 3 1 | 25 | | 0.299376 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | -0.036860 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.044173 | | 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.033754 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | -0.042018 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.050633 | | 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | -0.032962 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.036527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.197277 Printed all double excitations greater than 0.032890 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= 0.325906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238229 6.482539 2 0.311991 8.489701 3 0.325903 8.868283 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.826030475713523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9151 % Double Excitation Contribution (+/-): 0.8766 % / 2.2083 % ||T1||/||T2|| : 5.6050 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 | | 0.887021 | | 1 3 | 2 1 | 24 | | -0.356178 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.049476 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.037780 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.048182 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.056879 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | -0.037163 | | 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.036201 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.044990 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.040461 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.043560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.196891 Printed all double excitations greater than 0.035128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9100 % Double Excitation Contribution (+/-): 0.9975 % / 2.0925 % ||T1||/||T2|| : 5.6002 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 | | 0.887654 | | 3 1 | 2 4 | 17 | | -0.395740 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.035975 | | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.043196 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049814 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.042416 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041847 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049900 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.041657 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.035640 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.040173 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.043992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196886 Printed all double excitations greater than 0.035157 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2932 % Double Excitation Contribution (+/-): 0.7415 % / 1.9653 % ||T1||/||T2|| : 5.9953 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 | | 0.316105 | | 1 3 | 2 1 | 24 | | 0.857926 | | 1 3 | 3 1 | 25 | | 0.299366 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | -0.036886 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.044189 | | 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.033780 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | -0.042042 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.050648 | | 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | -0.032987 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.036545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.197275 Printed all double excitations greater than 0.032905 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= 0.311991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238256 6.483282 2 0.312019 8.490461 Converged root to diff. -0.000028 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.839915197554831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9349 % Double Excitation Contribution (+/-): 0.8697 % / 2.1954 % ||T1||/||T2|| : 5.6236 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 | | 0.887106 | | 1 3 | 2 1 | 24 | | -0.356227 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.049329 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.037592 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.047997 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.056745 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | -0.037008 | | 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.035988 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.044784 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.040241 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.043407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.196911 Printed all double excitations greater than 0.035015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9297 % Double Excitation Contribution (+/-): 0.9902 % / 2.0802 % ||T1||/||T2|| : 5.6187 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 | | 0.887771 | | 3 1 | 2 4 | 17 | | -0.395729 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 28 | (-) 919 | 0.035766 | | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.042993 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049667 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.042219 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041698 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049759 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.041507 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.035642 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.039960 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.043844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196906 Printed all double excitations greater than 0.035045 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238382 6.486691 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238383 6.486719 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.913551358880198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0332 % Double Excitation Contribution (+/-): 0.8349 % / 2.1319 % ||T1||/||T2|| : 5.7189 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 | | 0.887340 | | 1 3 | 2 1 | 24 | | -0.356941 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.048572 | | 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.036659 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.047064 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.056057 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | -0.036242 | | 1 1 3 1 | 11 3 1 4 | 33 39 | (-) 1325 | 0.034930 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.043750 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.039099 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.042597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.197011 Printed all double excitations greater than 0.034449 ******************************************************************************* -------------------------- 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= 0.407082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3058755350 8.3232967023 2 0.3074664740 8.3665883548 3 0.4075527623 11.0900748016 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.846058370135665 @@ 4 2 -106.844467431129132 @@ 4 3 -106.744381142767224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6770 % Double Excitation Contribution : 8.3230 % ||T1||/||T2|| : 3.3189 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 | | 0.619472 | | 2 3 | 2 1 | 15 | | -0.255803 | | 3 2 | 1 1 | 9 | | 0.619472 | | 3 2 | 2 1 | 10 | | -0.255803 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.066275 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.078431 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.060632 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.068160 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.060632 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.068160 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.066275 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.078431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.191496 Printed all double excitations greater than 0.057699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9148 % Double Excitation Contribution : 8.0852 % ||T1||/||T2|| : 3.3717 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 | | -0.621001 | | 2 3 | 2 1 | 15 | | 0.254563 | | 3 2 | 1 1 | 9 | | 0.621001 | | 3 2 | 2 1 | 10 | | -0.254563 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.065211 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.077923 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.060747 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.068274 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.060747 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.068274 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.065211 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.077923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.191744 Printed all double excitations greater than 0.056869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8136 % Double Excitation Contribution : 8.1864 % ||T1||/||T2|| : 3.3489 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 | | 0.263813 | | 2 3 | 2 1 | 15 | | 0.617785 | | 3 2 | 1 1 | 9 | | 0.263809 | | 3 2 | 2 1 | 10 | | 0.617774 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | 0.063860 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.066731 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | 0.067473 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.076709 | | 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | 0.063861 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.066732 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | 0.067474 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.076710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.191639 Printed all double excitations greater than 0.057224 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= 0.407553 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.305875 8.323283 2 0.307466 8.366576 3 0.407553 11.090070 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.744381315372578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6770 % Double Excitation Contribution : 8.3230 % ||T1||/||T2|| : 3.3189 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 | | 0.619471 | | 2 3 | 2 1 | 15 | | -0.255803 | | 3 2 | 1 1 | 9 | | 0.619471 | | 3 2 | 2 1 | 10 | | -0.255803 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.066275 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.078431 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.060632 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.068160 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.060632 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.068160 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.066275 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.078431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.191496 Printed all double excitations greater than 0.057699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9148 % Double Excitation Contribution : 8.0852 % ||T1||/||T2|| : 3.3717 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 | | -0.621001 | | 2 3 | 2 1 | 15 | | 0.254563 | | 3 2 | 1 1 | 9 | | 0.621001 | | 3 2 | 2 1 | 10 | | -0.254563 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.065211 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.077923 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.060747 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.068274 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.060747 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.068274 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.065211 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.077923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.191744 Printed all double excitations greater than 0.056869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8136 % Double Excitation Contribution : 8.1864 % ||T1||/||T2|| : 3.3489 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 | | 0.263815 | | 2 3 | 2 1 | 15 | | 0.617784 | | 3 2 | 1 1 | 9 | | 0.263810 | | 3 2 | 2 1 | 10 | | 0.617774 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | 0.063860 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.066731 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | 0.067473 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.076709 | | 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | 0.063861 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.066732 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | 0.067474 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.076710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.191639 Printed all double excitations greater than 0.057224 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= 0.307466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.305989 8.326375 2 0.307562 8.369178 Converged root to diff. -0.000096 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.844372258765759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9401 % Double Excitation Contribution : 8.0599 % ||T1||/||T2|| : 3.3774 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 | | 0.620455 | | 2 3 | 2 1 | 15 | | -0.255955 | | 3 2 | 1 1 | 9 | | 0.620455 | | 3 2 | 2 1 | 10 | | -0.255955 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.064787 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.077345 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.058947 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.066959 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.058947 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.066959 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.064787 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.077345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.191771 Printed all double excitations greater than 0.056780 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1862 % Double Excitation Contribution : 7.8138 % ||T1||/||T2|| : 3.4348 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 | | -0.621946 | | 2 3 | 2 1 | 15 | | 0.254841 | | 3 2 | 1 1 | 9 | | 0.621946 | | 3 2 | 2 1 | 10 | | -0.254841 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.063657 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.076818 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.059026 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.067048 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.059026 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.067048 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.063657 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.076818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.192027 Printed all double excitations greater than 0.055906 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.305989 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.305989 8.326378 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.845945133526868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9434 % Double Excitation Contribution : 8.0566 % ||T1||/||T2|| : 3.3782 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 | | 0.620459 | | 2 3 | 2 1 | 15 | | -0.255974 | | 3 2 | 1 1 | 9 | | 0.620459 | | 3 2 | 2 1 | 10 | | -0.255974 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.064766 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.077330 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.058930 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.066944 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.058930 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.066944 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.064766 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.077330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.191774 Printed all double excitations greater than 0.056768 ******************************************************************************* -------------------------- 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= 0.404611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3031401324 8.2488626110 2 0.3070311362 8.3547422113 3 0.4055956722 11.0368196689 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.848793772742880 @@ 4 2 -106.844902768908625 @@ 4 3 -106.746338232943799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4024 % Double Excitation Contribution (+/-): 0.5793 % / 2.0183 % ||T1||/||T2|| : 6.1234 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 | | 0.630051 | | 2 3 | 2 1 | 15 | | -0.276448 | | 3 2 | 1 1 | 9 | | 0.630051 | | 3 2 | 2 1 | 10 | | -0.276448 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.032918 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.039408 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.033840 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.033840 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.032918 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.039408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197385 Printed all double excitations greater than 0.032234 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2735 % Double Excitation Contribution (+/-): 0.6139 % / 2.1126 % ||T1||/||T2|| : 5.9731 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 | | 0.637916 | | 2 3 | 2 1 | 15 | | -0.263405 | | 3 2 | 1 1 | 9 | | -0.637916 | | 3 2 | 2 1 | 10 | | 0.263405 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.034101 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040391 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.034418 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.034418 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.034101 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.040391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.197255 Printed all double excitations greater than 0.033024 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1724 % Double Excitation Contribution (+/-): 0.7564 % / 2.0712 % ||T1||/||T2|| : 5.8622 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 | | 0.286457 | | 2 3 | 2 1 | 15 | | 0.626370 | | 3 2 | 1 1 | 9 | | 0.286457 | | 3 2 | 2 1 | 10 | | 0.626371 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.034697 | | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.038119 | | 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.034697 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.038119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.197152 Printed all double excitations greater than 0.033631 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= 0.405596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303148 8.249069 2 0.307039 8.354948 3 0.405603 11.037029 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.746330538718240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4024 % Double Excitation Contribution (+/-): 0.5793 % / 2.0183 % ||T1||/||T2|| : 6.1235 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 | | 0.630048 | | 2 3 | 2 1 | 15 | | -0.276456 | | 3 2 | 1 1 | 9 | | 0.630048 | | 3 2 | 2 1 | 10 | | -0.276456 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.032918 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.039407 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.033840 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.033840 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.032918 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.039407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197385 Printed all double excitations greater than 0.032234 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2735 % Double Excitation Contribution (+/-): 0.6139 % / 2.1126 % ||T1||/||T2|| : 5.9731 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 | | 0.637916 | | 2 3 | 2 1 | 15 | | -0.263405 | | 3 2 | 1 1 | 9 | | -0.637916 | | 3 2 | 2 1 | 10 | | 0.263405 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.034101 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.040391 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.034418 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.034418 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.034101 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.040391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.197255 Printed all double excitations greater than 0.033024 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1724 % Double Excitation Contribution (+/-): 0.7564 % / 2.0712 % ||T1||/||T2|| : 5.8622 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 | | 0.286467 | | 2 3 | 2 1 | 15 | | 0.626366 | | 3 2 | 1 1 | 9 | | 0.286467 | | 3 2 | 2 1 | 10 | | 0.626366 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.034697 | | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.038119 | | 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.034697 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.038119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.197152 Printed all double excitations greater than 0.033631 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= 0.307039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303190 8.250233 2 0.307110 8.356876 Converged root to diff. -0.000071 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.844824370794100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4978 % Double Excitation Contribution (+/-): 0.5565 % / 1.9457 % ||T1||/||T2|| : 6.2422 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 | | 0.630360 | | 2 3 | 2 1 | 15 | | -0.276551 | | 3 2 | 1 1 | 9 | | 0.630360 | | 3 2 | 2 1 | 10 | | -0.276551 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.032115 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.038825 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.033201 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.033201 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.032115 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.038825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197482 Printed all double excitations greater than 0.031637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3707 % Double Excitation Contribution (+/-): 0.5894 % / 2.0399 % ||T1||/||T2|| : 6.0855 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 | | 0.638323 | | 2 3 | 2 1 | 15 | | -0.263342 | | 3 2 | 1 1 | 9 | | -0.638323 | | 3 2 | 2 1 | 10 | | 0.263342 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.033305 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.039802 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.033783 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.033783 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.033305 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.039802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.197353 Printed all double excitations greater than 0.032430 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.303190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303189 8.250188 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.848745054648660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5009 % Double Excitation Contribution (+/-): 0.5557 % / 1.9434 % ||T1||/||T2|| : 6.2462 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 | | 0.630373 | | 2 3 | 2 1 | 15 | | -0.276554 | | 3 2 | 1 1 | 9 | | 0.630373 | | 3 2 | 2 1 | 10 | | -0.276554 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.032081 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.038801 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.033181 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.033181 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.032081 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.038801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197485 Printed all double excitations greater than 0.031617 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9352746665 Total MP2 energy: -107.1485714896 Total CC2 energy: -107.1525209880 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2089387 | 5.68551 | 45856.750 | 92.21 | | ^1A1 | 2 | 0.2780660 | 7.56656 | 61028.439 | 93.15 | | ^1A1 | 3 | 0.2858994 | 7.77972 | 62747.672 | 91.78 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2080106 | 5.66026 | 45653.056 | 96.83 | | ^3A1 | 2 | 0.2716609 | 7.39227 | 59622.677 | 97.70 | | ^3A1 | 3 | 0.2762727 | 7.51776 | 60634.847 | 97.53 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2090330 | 5.68808 | 45877.441 | 92.22 | | ^1B1 | 2 | 0.2793484 | 7.60146 | 61309.878 | 92.44 | | ^1B1 | 3 | 0.2998537 | 8.15943 | 65810.279 | 92.91 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2085212 | 5.67415 | 45765.113 | 97.23 | | ^3B1 | 2 | 0.2781478 | 7.56879 | 61046.393 | 97.10 | | ^3B1 | 3 | 0.2963510 | 8.06412 | 65041.526 | 97.44 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2090330 | 5.68808 | 45877.441 | 92.22 | | ^1B2 | 2 | 0.2793484 | 7.60146 | 61309.878 | 92.44 | | ^1B2 | 3 | 0.2998537 | 8.15943 | 65810.279 | 92.91 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2085212 | 5.67415 | 45765.113 | 97.23 | | ^3B2 | 2 | 0.2781478 | 7.56879 | 61046.393 | 97.10 | | ^3B2 | 3 | 0.2963510 | 8.06412 | 65041.526 | 97.44 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2780669 | 7.56659 | 61028.632 | 92.48 | | ^1A2 | 2 | 0.2795799 | 7.60776 | 61360.703 | 92.82 | | ^1A2 | 3 | 0.3793287 | 10.32206 | 83253.021 | 92.65 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2762729 | 7.51777 | 60634.902 | 97.53 | | ^3A2 | 2 | 0.2790247 | 7.59265 | 61238.842 | 97.38 | | ^3A2 | 3 | 0.3774610 | 10.27124 | 82843.118 | 97.42 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9435822575 2 ^1A1 -106.8744549582 3 ^1A1 -106.8666215573 1 ^3A1 -106.9445103567 2 ^3A1 -106.8808600817 3 ^3A1 -106.8762482934 1 ^1B1 -106.9434879836 2 ^1B1 -106.8731726288 3 ^1B1 -106.8526672917 1 ^3B1 -106.9439997861 2 ^3B1 -106.8743731533 3 ^3B1 -106.8561699858 1 ^1B2 -106.9434879836 2 ^1B2 -106.8731726288 3 ^1B2 -106.8526672917 1 ^3B2 -106.9439997861 2 ^3B2 -106.8743731533 3 ^3B2 -106.8561699858 1 ^1A2 -106.8744540801 2 ^1A2 -106.8729410526 3 ^1A2 -106.7731923094 1 ^3A2 -106.8762480418 2 ^3A2 -106.8734962911 3 ^3A2 -106.7750599677 Total SCF energy: -106.9352746665 Total RSTAR energy: -107.1525209880 Total CCSD energy: -107.1483797992 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2491212 | 6.77893 | 54675.791 | 95.48 | | ^1A1 | 2 | 0.3049454 | 8.29799 | 66927.775 | 95.45 | | ^1A1 | 3 | 0.3239026 | 8.81384 | 71088.413 | 95.25 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2469719 | 6.72045 | 54204.055 | 98.37 | | ^3A1 | 2 | 0.2945217 | 8.01434 | 64640.041 | 98.70 | | ^3A1 | 3 | 0.3012051 | 8.19621 | 66106.885 | 98.59 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2406442 | 6.54826 | 52815.303 | 95.20 | | ^1B1 | 2 | 0.3148258 | 8.56685 | 69096.285 | 95.50 | | ^1B1 | 3 | 0.3281026 | 8.92813 | 72010.193 | 95.46 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2380070 | 6.47650 | 52236.491 | 98.45 | | ^3B1 | 2 | 0.3122826 | 8.49764 | 68538.105 | 98.48 | | ^3B1 | 3 | 0.3235481 | 8.80419 | 71010.595 | 98.54 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2406442 | 6.54826 | 52815.303 | 95.20 | | ^1B2 | 2 | 0.3148258 | 8.56685 | 69096.285 | 95.50 | | ^1B2 | 3 | 0.3281026 | 8.92813 | 72010.193 | 95.46 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2380070 | 6.47650 | 52236.491 | 98.45 | | ^3B2 | 2 | 0.3122826 | 8.49764 | 68538.105 | 98.48 | | ^3B2 | 3 | 0.3235481 | 8.80419 | 71010.595 | 98.54 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3049455 | 8.29799 | 66927.798 | 95.13 | | ^1A2 | 2 | 0.3063481 | 8.33616 | 67235.633 | 95.42 | | ^1A2 | 3 | 0.4070822 | 11.07727 | 89344.206 | 95.23 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3012002 | 8.19607 | 66105.794 | 98.59 | | ^3A2 | 2 | 0.3057107 | 8.31881 | 67095.748 | 98.50 | | ^3A2 | 3 | 0.4046114 | 11.01004 | 88801.930 | 98.50 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.8992585628 2 ^1A1 -106.8434344147 3 ^1A1 -106.8244771518 1 ^3A1 -106.9014079485 2 ^3A1 -106.8538580993 3 ^3A1 -106.8471746643 1 ^1B1 -106.9077355696 2 ^1B1 -106.8335539579 3 ^1B1 -106.8202772143 1 ^3B1 -106.9103728332 2 ^3B1 -106.8360972140 3 ^3B1 -106.8248317171 1 ^1B2 -106.9077355696 2 ^1B2 -106.8335539579 3 ^1B2 -106.8202772143 1 ^3B2 -106.9103728332 2 ^3B2 -106.8360972140 3 ^3B2 -106.8248317171 1 ^1A2 -106.8434343126 2 ^1A2 -106.8420317119 3 ^1A2 -106.7412976386 1 ^3A2 -106.8471796381 2 ^3A2 -106.8426690728 3 ^3A2 -106.7437684321 Total SCF energy: -106.9352746665 Total RSTAR energy: -107.1483797992 Total CC3 energy: -107.1519339051 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2460803 | 6.69618 | 54008.377 | 91.22 | | ^1A1 | 2 | 0.3059877 | 8.32635 | 67156.538 | 92.59 | | ^1A1 | 3 | 0.3217215 | 8.75449 | 70609.711 | 90.89 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2444998 | 6.65318 | 53661.509 | 96.42 | | ^3A1 | 2 | 0.2973998 | 8.09266 | 65271.706 | 97.69 | | ^3A1 | 3 | 0.3032024 | 8.25056 | 66545.244 | 97.50 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2400650 | 6.53250 | 52688.170 | 91.54 | | ^1B1 | 2 | 0.3138460 | 8.54018 | 68881.235 | 91.68 | | ^1B1 | 3 | 0.3299674 | 8.97887 | 72419.471 | 92.16 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2383825 | 6.48672 | 52318.921 | 97.03 | | ^3B1 | 2 | 0.3120187 | 8.49046 | 68480.190 | 96.93 | | ^3B1 | 3 | 0.3259034 | 8.86828 | 71527.534 | 97.29 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2400650 | 6.53250 | 52688.170 | 91.54 | | ^1B2 | 2 | 0.3138460 | 8.54018 | 68881.235 | 91.68 | | ^1B2 | 3 | 0.3299674 | 8.97887 | 72419.471 | 92.16 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2383825 | 6.48672 | 52318.921 | 97.03 | | ^3B2 | 2 | 0.3120187 | 8.49046 | 68480.190 | 96.93 | | ^3B2 | 3 | 0.3259034 | 8.86828 | 71527.534 | 97.29 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3059888 | 8.32638 | 67156.772 | 91.94 | | ^1A2 | 2 | 0.3075616 | 8.36918 | 67501.978 | 92.19 | | ^1A2 | 3 | 0.4075526 | 11.09007 | 89447.454 | 91.81 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3031889 | 8.25019 | 66542.261 | 97.50 | | ^3A2 | 2 | 0.3071095 | 8.35688 | 67402.751 | 97.37 | | ^3A2 | 3 | 0.4056034 | 11.03703 | 89019.648 | 97.17 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.9058536321 2 ^1A1 -106.8459461988 3 ^1A1 -106.8302123858 1 ^3A1 -106.9074340772 2 ^3A1 -106.8545341254 3 ^3A1 -106.8487314611 1 ^1B1 -106.9118689369 2 ^1B1 -106.8380879017 3 ^1B1 -106.8219665138 1 ^3B1 -106.9135513589 2 ^3B1 -106.8399151976 3 ^3B1 -106.8260304757 1 ^1B2 -106.9118689369 2 ^1B2 -106.8380879017 3 ^1B2 -106.8219665138 1 ^3B2 -106.9135513589 2 ^3B2 -106.8399151976 3 ^3B2 -106.8260304757 1 ^1A2 -106.8459451335 2 ^1A2 -106.8443722588 3 ^1A2 -106.7443813154 1 ^3A2 -106.8487450546 2 ^3A2 -106.8448243708 3 ^3A2 -106.7463305387 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1029.615 144.677 Date and time (Linux) : Wed Oct 9 16:43:53 2019 Host name : nazare087.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 17 minutes 10 seconds Total wall time used in DALTON: 2 minutes 25 seconds Date and time (Linux) : Wed Oct 9 16:43:53 2019 Host name : nazare087.cluster