************************************************************************ *************** 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 16:39:35 2019 Host name : nazare076.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.000 ******************************************************************* *********** 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 0.53939379 Isotope 1 3 : 0.00000000 0.00000000 -1.46060621 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 -1.4606062148 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5393937852 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 : 1.058354 0.000000 Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.058354 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 5.739252 0.000000 1.000000 0.000000 IC 5.739252 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 88056.60 MHz ( 2.937252 cm-1) @ Nuclear repulsion energy : 13.500000000000 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 0.47272542 1.20154810 4.00793303 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383511 -2.663393 -1.507691 -0.649752 -0.179955 -0.104897 Huckel EWMO eigenvalues for symmetry : 2 -0.741671 -0.118329 Huckel EWMO eigenvalues for symmetry : 3 -0.741671 -0.118329 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:39:35 2019 Host name : nazare076.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -106.570242191 1.52D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.963041 @ MULPOP Li 0.61; F -0.61; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.659299495 5.87D-01 -8.91D-02 4 1 1 0 Virial theorem: -V/T = 1.990854 @ MULPOP Li 0.55; F -0.55; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.676342107 1.37D-01 -1.70D-02 4 1 1 0 Virial theorem: -V/T = 1.981546 @ MULPOP Li 0.62; F -0.62; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -106.679137193 4.01D-02 -2.80D-03 4 1 1 0 Virial theorem: -V/T = 1.983191 @ MULPOP Li 0.62; F -0.62; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.679506066 8.05D-03 -3.69D-04 4 1 1 0 Virial theorem: -V/T = 1.983057 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 6 -106.679523727 1.72D-03 -1.77D-05 4 1 1 0 Virial theorem: -V/T = 1.983040 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 7 -106.679524160 3.69D-04 -4.33D-07 4 1 1 0 Virial theorem: -V/T = 1.983063 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 8 -106.679524178 4.94D-05 -1.78D-08 4 1 1 0 Virial theorem: -V/T = 1.983060 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 9 -106.679524178 5.92D-06 -5.39D-10 4 1 1 0 Virial theorem: -V/T = 1.983060 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 10 -106.679524178 1.29D-06 -4.80D-12 4 1 1 0 Virial theorem: -V/T = 1.983060 @ MULPOP Li 0.62; F -0.62; ----------------------------------------------------------------------------- @ 11 -106.679524178 3.72D-07 -2.70D-13 4 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -106.679524178337 3.72D-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 -26.11773659 -2.45755600 -1.40701926 -0.50830433 0.01097827 0.08264327 0.15521145 0.32853355 0.37838284 0.50773634 0.78572416 1.92611879 2.45329647 4.09120714 4.11316840 8.32950012 2 B1 -0.54431522 0.05422436 0.23378943 0.44974822 1.84647188 4.04087675 3 B2 -0.54431522 0.05422436 0.23378943 0.44974822 1.84647188 4.04087675 4 A2 0.37838284 4.09120714 E(LUMO) : 0.01097827 au (symmetry 1) - E(HOMO) : -0.50830433 au (symmetry 1) ------------------------------------------ gap : 0.51928260 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.034 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.679524178337 @ Nuclear repulsion: 13.500000000000 @ Electronic energy: -120.179524178337 @ Final gradient norm: 0.000000371503 Date and time (Linux) : Wed Oct 9 16:39:35 2019 Host name : nazare076.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.0007 0.9528 0.3435 -0.4246 0.1366 -0.2075 0.2206 2 Li :s 0.0017 -0.0038 0.0775 -0.2971 0.0481 -0.2826 0.8590 3 Li :s -0.0002 -0.0029 0.0084 -0.0788 -0.9351 0.6147 -1.4778 4 Li :pz 0.0007 -0.0012 -0.0520 0.0735 0.0888 -0.4097 -0.7697 5 Li :pz -0.0002 0.0006 0.0137 -0.0663 0.5089 1.0403 0.3753 6 Li :dxx -0.0003 0.0005 -0.0235 0.0841 0.0226 0.0789 0.1612 7 Li :dyy -0.0003 0.0005 -0.0235 0.0841 0.0226 0.0789 0.1612 8 Li :dzz -0.0001 0.0014 -0.0321 0.0573 0.0045 -0.0395 0.2428 9 F :s 1.0008 -0.0038 0.0084 0.0034 -0.0062 -0.0104 -0.0180 10 F :s 0.0054 0.1548 -0.9427 -0.0042 0.0137 -0.1041 -0.0417 11 F :s -0.0030 -0.0309 -0.0361 0.0133 0.0738 0.1225 0.2111 12 F :pz -0.0005 -0.0963 0.0456 -1.0116 0.0370 -0.0933 0.0428 13 F :pz 0.0005 0.0283 0.0182 -0.0445 -0.0254 -0.0325 -0.1577 16 F :dzz -0.0006 0.0069 -0.0057 0.0116 0.0009 -0.0032 -0.0038 Orbital 8 9 10 11 12 13 14 1 Li :s -0.3886 0.0000 0.4691 -1.5763 0.8677 -1.2530 0.0000 2 Li :s -0.8084 0.0000 1.0576 -5.2764 1.5773 -2.5721 0.0000 3 Li :s 0.7075 -0.0000 -0.5654 -0.1050 -0.1228 0.3970 0.0000 4 Li :pz -0.7890 0.0000 1.3649 -0.5055 -0.3049 -1.0334 -0.0000 5 Li :pz 0.4553 0.0000 -0.4629 0.2171 -0.0015 0.3338 0.0000 6 Li :dxx -0.2539 -0.4997 -0.2587 1.3340 -0.2484 0.4576 0.0354 7 Li :dyy -0.2539 0.4997 -0.2587 1.3340 -0.2484 0.4576 -0.0354 8 Li :dzz 0.3341 -0.0000 0.6742 1.2373 -0.6509 0.1744 -0.0000 9 F :s 0.0064 0.0000 0.0636 -0.0223 -0.0567 -0.7550 0.0000 10 F :s 0.1881 0.0000 -0.1127 0.0393 -0.2491 -3.0507 0.0000 11 F :s 0.1089 -0.0000 -1.3097 0.7547 0.4294 4.9627 -0.0000 12 F :pz -0.1664 -0.0000 -0.1266 -0.0897 -1.3675 0.1088 -0.0000 13 F :pz -0.1051 0.0000 -0.1349 -0.3566 2.1683 -0.3935 0.0000 14 F :dxx -0.0011 -0.0052 0.0218 -0.0076 -0.0316 -0.1352 -0.5009 15 F :dyy -0.0011 0.0052 0.0218 -0.0076 -0.0316 -0.1352 0.5009 16 F :dzz 0.0054 -0.0000 0.0207 0.0035 0.0182 -0.1762 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :px -0.1636 0.1349 -1.2281 0.7325 -0.6338 0.1234 2 Li :px 0.0367 -1.0725 0.7015 -0.2692 0.1993 -0.0631 3 Li :dxz -0.0366 0.0947 0.3397 1.1328 -0.4788 0.0276 4 F :px -0.8944 0.0933 0.2154 -0.2928 -1.4172 0.0681 5 F :px -0.0470 -0.0231 0.0775 -0.4656 2.1339 -0.1102 6 F :dxz 0.0184 -0.0010 0.0033 0.0058 0.0186 1.0020 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :py -0.1636 0.1349 -1.2281 0.7325 -0.6338 0.1234 2 Li :py 0.0367 -1.0725 0.7015 -0.2692 0.1993 -0.0631 3 Li :dyz -0.0366 0.0947 0.3397 1.1328 -0.4788 0.0276 4 F :py -0.8944 0.0933 0.2154 -0.2928 -1.4172 0.0681 5 F :py -0.0470 -0.0231 0.0775 -0.4656 2.1339 -0.1102 6 F :dyz 0.0184 -0.0010 0.0033 0.0058 0.0186 1.0020 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 Li :dxy -0.9993 -0.0708 2 F :dxy -0.0105 1.0018 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 16:39:35 2019 Host name : nazare076.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster MP2 energy : -106.8891917669576372 Iter. 1: Coupled cluster CC2 energy : -106.8889482092918399 Iter. 2: Coupled cluster CC2 energy : -106.8918589761370157 Iter. 3: Coupled cluster CC2 energy : -106.8928303528109751 Iter. 4: Coupled cluster CC2 energy : -106.8928997786406825 Iter. 5: Coupled cluster CC2 energy : -106.8928988847763577 Iter. 6: Coupled cluster CC2 energy : -106.8929240554064961 Iter. 7: Coupled cluster CC2 energy : -106.8929302730659572 Iter. 8: Coupled cluster CC2 energy : -106.8929280800269908 Iter. 9: Coupled cluster CC2 energy : -106.8929278093532105 Iter. 10: Coupled cluster CC2 energy : -106.8929278468275612 Iter. 11: Coupled cluster CC2 energy : -106.8929276910714208 Iter. 12: Coupled cluster CC2 energy : -106.8929276645804975 Iter. 13: Coupled cluster CC2 energy : -106.8929276819090575 Iter. 14: Coupled cluster CC2 energy : -106.8929276777008681 CC2 energy converged to within 0.10D-07 is -106.892927677701 Final 2-norm of the CC vector function: 7.43545490D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.6795241783 Total MP2 energy: -106.8891917670 Total CC2 energy: -106.8929276777 +--------------------------------------------+ ! 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. 38 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1888968286 5.1401441782 2 0.2795782855 7.6077121422 3 0.3428295041 9.3288653552 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.704030849134597 @@ 1 2 -106.613349392248423 @@ 1 3 -106.550098173576544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1998 % Double Excitation Contribution : 7.8002 % ||T1||/||T2|| : 3.4381 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 | | 0.868279 | | 1 1 | 2 4 | 38 | | -0.296505 | | 1 1 | 3 4 | 39 | | -0.259392 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.078014 | | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.071403 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.065771 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.086872 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.081945 | | 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.057489 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.086872 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.081945 | | 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.057489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.192041 Printed all double excitations greater than 0.055858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5933 % Double Excitation Contribution : 7.4067 % ||T1||/||T2|| : 3.5357 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 | | 0.251790 | | 1 1 | 2 4 | 38 | | 0.890803 | | 1 1 | 3 4 | 39 | | -0.203635 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.075013 | | 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.064618 | | 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.067526 | | 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | -0.077247 | | 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.085558 | | 2 1 2 1 | 4 2 1 4 | 52 38 | 1364 | 0.059592 | | 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | -0.077247 | | 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.085558 | | 3 1 3 1 | 4 2 1 4 | 57 38 | 1634 | 0.059592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.192451 Printed all double excitations greater than 0.054431 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7733 % Double Excitation Contribution : 8.2267 % ||T1||/||T2|| : 3.3400 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 | | 0.305504 | | 1 1 | 3 4 | 39 | | 0.896658 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.073779 | | 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | 0.076750 | | 1 1 1 1 | 8 3 4 4 | 44 39 | 985 | 0.069173 | | 2 1 2 1 | 2 3 1 4 | 50 39 | 1264 | -0.089656 | | 2 1 2 1 | 3 3 1 4 | 51 39 | 1314 | 0.085086 | | 2 1 2 1 | 4 3 1 4 | 52 39 | 1365 | 0.059652 | | 3 1 3 1 | 2 3 1 4 | 55 39 | 1524 | -0.089658 | | 3 1 3 1 | 3 3 1 4 | 56 39 | 1579 | 0.085084 | | 3 1 3 1 | 4 3 1 4 | 57 39 | 1635 | 0.059653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.191597 Printed all double excitations greater than 0.057364 -------------------------- 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. 38 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1886703769 5.1339821143 2 0.2768131478 7.5324689188 3 0.3379325425 9.1956122513 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.704257300820004 @@ 1 2 -106.616114529913034 @@ 1 3 -106.554995135188960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0902 % Double Excitation Contribution (+/-): 1.0311 % / 1.8786 % ||T1||/||T2|| : 5.7764 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 | | 0.885560 | | 1 1 | 2 4 | 38 | | -0.319200 | | 1 1 | 3 4 | 39 | | -0.262950 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.035763 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.038179 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.044576 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.037789 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.041761 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.038179 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.044576 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.037789 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.041761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197069 Printed all double excitations greater than 0.034116 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1220 % Double Excitation Contribution (+/-): 1.0417 % / 1.8363 % ||T1||/||T2|| : 5.8091 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 | | 0.265919 | | 1 1 | 2 4 | 38 | | 0.903000 | | 1 1 | 3 4 | 39 | | -0.224554 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.036933 | | 1 1 1 1 | 8 2 4 4 | 44 38 | (-) 984 | 0.035398 | | 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | -0.035718 | | 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | -0.039176 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | 0.037977 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.043232 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | -0.035718 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | -0.039176 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | 0.037977 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.043232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.197101 Printed all double excitations greater than 0.033930 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5730 % Double Excitation Contribution (+/-): 0.9710 % / 1.4560 % ||T1||/||T2|| : 6.3405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 4 | 39 | | 0.378928 | | 2 2 | 1 1 | 49 | | 0.583027 | | 2 2 | 2 1 | 50 | | 0.223390 | | 3 3 | 1 1 | 54 | | 0.582618 | | 3 3 | 2 1 | 55 | | 0.223133 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 6 4 3 | 39 30 | (-) 771 | -0.007889 | | 1 1 1 1 | 3 9 4 3 | 39 33 | (-) 774 | -0.007026 | | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.010261 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.008304 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.006562 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.014663 | | 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | 0.014826 | | 1 1 1 1 | 6 3 4 4 | 42 39 | (-) 900 | 0.009363 | | 1 1 1 1 | 8 3 4 4 | 44 39 | (-) 985 | 0.014407 | | 2 1 2 1 | 1 4 1 3 | 49 28 | (+) 1204 | -0.007506 | | 2 1 2 1 | 1 4 1 3 | 49 28 | (-) 1204 | 0.007709 | | 2 1 2 1 | 1 6 1 3 | 49 30 | (+) 1206 | 0.009153 | | 2 1 2 1 | 1 6 1 3 | 49 30 | (-) 1206 | -0.010326 | | 2 1 2 1 | 1 9 1 3 | 49 33 | (+) 1209 | 0.007815 | | 2 1 2 1 | 1 9 1 3 | 49 33 | (-) 1209 | -0.008681 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (+) 1213 | -0.014770 | | 2 1 2 1 | 1 1 1 4 | 49 37 | (-) 1213 | 0.006881 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.010962 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.007806 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.008594 | | 2 1 2 1 | 1 2 1 4 | 49 38 | (+) 1214 | 0.015553 | | 2 1 2 1 | 1 2 1 4 | 49 38 | (-) 1214 | -0.022226 | | 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | -0.008365 | | 2 1 2 1 | 1 3 1 4 | 49 39 | (+) 1215 | -0.011297 | | 2 1 2 1 | 1 3 1 4 | 49 39 | (-) 1215 | -0.008747 | | 2 1 2 1 | 2 3 1 4 | 50 39 | (+) 1264 | -0.016152 | | 2 1 2 1 | 2 3 1 4 | 50 39 | (-) 1264 | -0.019699 | | 2 1 2 1 | 3 3 1 4 | 51 39 | (+) 1314 | 0.016963 | | 2 1 2 1 | 3 3 1 4 | 51 39 | (-) 1314 | 0.017061 | | 2 1 2 1 | 4 3 1 4 | 52 39 | (+) 1365 | 0.011410 | | 2 1 2 1 | 4 3 1 4 | 52 39 | (-) 1365 | 0.012770 | | 2 1 2 1 | 1 4 1 4 | 49 40 | (+) 1216 | 0.019074 | | 2 1 2 1 | 1 4 1 4 | 49 40 | (-) 1216 | -0.018457 | | 2 1 2 1 | 1 6 1 4 | 49 42 | (+) 1218 | 0.011014 | | 2 1 2 1 | 1 6 1 4 | 49 42 | (-) 1218 | -0.011304 | | 2 1 2 1 | 1 8 1 4 | 49 44 | (+) 1220 | 0.016514 | | 2 1 2 1 | 1 8 1 4 | 49 44 | (-) 1220 | -0.017611 | | 3 1 3 1 | 1 4 1 3 | 54 28 | (+) 1459 | -0.007500 | | 3 1 3 1 | 1 4 1 3 | 54 28 | (-) 1459 | 0.007703 | | 3 1 3 1 | 1 6 1 3 | 54 30 | (+) 1461 | 0.009146 | | 3 1 3 1 | 1 6 1 3 | 54 30 | (-) 1461 | -0.010318 | | 3 1 3 1 | 1 9 1 3 | 54 33 | (+) 1464 | 0.007811 | | 3 1 3 1 | 1 9 1 3 | 54 33 | (-) 1464 | -0.008676 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (+) 1468 | -0.014767 | | 3 1 3 1 | 1 1 1 4 | 54 37 | (-) 1468 | 0.006878 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.010957 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.007805 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.008594 | | 3 1 3 1 | 1 2 1 4 | 54 38 | (+) 1469 | 0.015539 | | 3 1 3 1 | 1 2 1 4 | 54 38 | (-) 1469 | -0.022211 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | -0.008358 | | 3 1 3 1 | 1 3 1 4 | 54 39 | (+) 1470 | -0.011296 | | 3 1 3 1 | 1 3 1 4 | 54 39 | (-) 1470 | -0.008749 | | 3 1 3 1 | 2 3 1 4 | 55 39 | (+) 1524 | -0.016153 | | 3 1 3 1 | 2 3 1 4 | 55 39 | (-) 1524 | -0.019698 | | 3 1 3 1 | 3 3 1 4 | 56 39 | (+) 1579 | 0.016962 | | 3 1 3 1 | 3 3 1 4 | 56 39 | (-) 1579 | 0.017062 | | 3 1 3 1 | 4 3 1 4 | 57 39 | (+) 1635 | 0.011411 | | 3 1 3 1 | 4 3 1 4 | 57 39 | (-) 1635 | 0.012769 | | 3 1 3 1 | 1 4 1 4 | 54 40 | (+) 1471 | 0.019061 | | 3 1 3 1 | 1 4 1 4 | 54 40 | (-) 1471 | -0.018444 | | 3 1 3 1 | 1 6 1 4 | 54 42 | (+) 1473 | 0.011008 | | 3 1 3 1 | 1 6 1 4 | 54 42 | (-) 1473 | -0.011297 | | 3 1 3 1 | 1 8 1 4 | 54 44 | (+) 1475 | 0.016503 | | 3 1 3 1 | 1 8 1 4 | 54 44 | (-) 1475 | -0.017598 | | 2 2 2 2 | 2 1 1 1 | 50 49 | (-) 1274 | -0.025293 | | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.028943 | | 2 2 2 2 | 4 1 1 1 | 52 49 | (-) 1375 | 0.019256 | | 2 2 2 2 | 3 2 1 1 | 51 50 | (-) 1325 | 0.007251 | | 2 2 2 2 | 4 2 1 1 | 52 50 | (-) 1376 | 0.006909 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.028251 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.027114 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | -0.021754 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | 0.023909 | | 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | 0.025022 | | 3 2 3 2 | 4 1 1 1 | 57 49 | (+) 1645 | 0.015272 | | 3 2 3 2 | 4 1 1 1 | 57 49 | (-) 1645 | 0.017348 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.027101 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | 0.021727 | | 3 2 3 2 | 2 2 1 1 | 55 50 | (+) 1535 | -0.014976 | | 3 2 3 2 | 3 2 1 1 | 56 50 | (+) 1590 | 0.006709 | | 3 2 3 2 | 3 2 1 1 | 56 50 | (-) 1590 | 0.006239 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | 0.023896 | | 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.025007 | | 3 2 3 2 | 2 3 1 1 | 55 51 | (+) 1536 | 0.006699 | | 3 2 3 2 | 1 4 1 1 | 54 52 | (+) 1483 | 0.015260 | | 3 2 3 2 | 1 4 1 1 | 54 52 | (-) 1483 | -0.017337 | | 3 3 3 3 | 2 1 1 1 | 55 54 | (-) 1539 | -0.025276 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.028927 | | 3 3 3 3 | 4 1 1 1 | 57 54 | (-) 1650 | 0.019241 | | 3 3 3 3 | 3 2 1 1 | 56 55 | (-) 1595 | 0.007240 | | 3 3 3 3 | 4 2 1 1 | 57 55 | (-) 1651 | 0.006897 | | 2 2 1 1 | 5 1 4 3 | 20 11 | (-) 1912 | -0.006385 | | 3 3 1 1 | 5 1 4 3 | 20 11 | (-) 2507 | -0.006381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.197558 Printed all double excitations greater than 0.006232 ******************************************************************************* -------------------------- 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 0.2655436974 7.2258115744 2 0.2720001742 7.4015012447 3 0.3620390303 9.8515831518 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.627383980304458 @@ 2 2 -106.620927503525905 @@ 2 3 -106.530888647427318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1959 % Double Excitation Contribution : 7.8041 % ||T1||/||T2|| : 3.4371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.913295 | | 2 1 | 2 4 | 17 | | 0.262962 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.056609 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.089111 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.090382 | | 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.060629 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.086906 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.088826 | | 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.060578 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.078285 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.073386 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.069676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.192037 Printed all double excitations greater than 0.055872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8769 % Double Excitation Contribution : 7.1231 % ||T1||/||T2|| : 3.6109 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 | | 0.867312 | | 1 2 | 2 1 | 22 | | -0.306795 | | 1 2 | 3 1 | 23 | | -0.246429 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 12 2 3 | 8 36 | 1198 | 0.056435 | | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.058332 | | 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.057085 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.100262 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.086594 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.055484 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.082987 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.075030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.192745 Printed all double excitations greater than 0.053378 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2349 % Double Excitation Contribution : 6.7651 % ||T1||/||T2|| : 3.7124 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 | | 0.262522 | | 1 2 | 2 1 | 22 | | 0.889775 | | 1 2 | 3 1 | 23 | | -0.210434 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | 0.054727 | | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.054877 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.084626 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.093098 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.057161 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.072634 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.078504 | | 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.052035 | | 1 1 2 1 | 12 1 1 4 | 32 37 | 1256 | 0.067361 | | 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | 0.056367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.193116 Printed all double excitations greater than 0.052020 ******************************************************************************* -------------------------- 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 0.2642665322 7.1910581424 2 0.2707390693 7.3671848346 3 0.3591004943 9.7716215212 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.628661145470176 @@ 2 2 -106.622188608430548 @@ 2 3 -106.533827183371457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0372 % Double Excitation Contribution (+/-): 0.9893 % / 1.9736 % ||T1||/||T2|| : 5.7229 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 | | 0.918654 | | 2 1 | 2 4 | 17 | | 0.285107 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (+) 920 | -0.035200 | | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.043936 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.040890 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.045051 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.039845 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.043608 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.040576 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.044569 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.037780 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.037070 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.035122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.197015 Printed all double excitations greater than 0.034426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5718 % Double Excitation Contribution (+/-): 0.7541 % / 1.6741 % ||T1||/||T2|| : 6.3390 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 | | 0.868271 | | 1 2 | 2 1 | 22 | | -0.331726 | | 1 2 | 3 1 | 23 | | -0.244078 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.044318 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.042663 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.035691 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.041399 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.034408 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.037483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.197557 Printed all double excitations greater than 0.031165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5313 % Double Excitation Contribution (+/-): 0.7786 % / 1.6900 % ||T1||/||T2|| : 6.2855 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 | | 0.294067 | | 1 2 | 2 1 | 22 | | 0.895355 | | 1 2 | 3 1 | 23 | | -0.219568 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.042445 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.043462 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | -0.033312 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.036287 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.034843 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.039324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.197516 Printed all double excitations greater than 0.031424 ******************************************************************************* -------------------------- 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 0.2655436974 7.2258115744 2 0.2720001742 7.4015012447 3 0.3620390303 9.8515831518 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.627383980304458 @@ 3 2 -106.620927503525905 @@ 3 3 -106.530888647427304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1959 % Double Excitation Contribution : 7.8041 % ||T1||/||T2|| : 3.4371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.913295 | | 3 1 | 2 4 | 17 | | 0.262962 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.086906 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.088826 | | 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.060578 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.056609 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.089111 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.090382 | | 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.060629 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.078285 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.073386 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.069676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.192037 Printed all double excitations greater than 0.055872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8769 % Double Excitation Contribution : 7.1231 % ||T1||/||T2|| : 3.6109 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 | | 0.867312 | | 1 3 | 2 1 | 24 | | -0.306795 | | 1 3 | 3 1 | 25 | | -0.246429 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.075030 | | 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.057085 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.100262 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.086594 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.055484 | | 4 1 2 1 | 2 3 1 4 | 22 39 | 1314 | 0.056435 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.058332 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.082987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.192745 Printed all double excitations greater than 0.053378 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2349 % Double Excitation Contribution : 6.7651 % ||T1||/||T2|| : 3.7124 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 | | 0.262522 | | 1 3 | 2 1 | 24 | | 0.889775 | | 1 3 | 3 1 | 25 | | -0.210434 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 3 4 | 12 41 | 1372 | 0.067361 | | 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | 0.056367 | | 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | 0.054727 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.072634 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.078504 | | 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.052035 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.054877 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.084626 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.093098 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.057161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.193116 Printed all double excitations greater than 0.052020 ******************************************************************************* -------------------------- 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 0.2642665322 7.1910581424 2 0.2707390693 7.3671848346 3 0.3591004943 9.7716215212 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.628661145470176 @@ 3 2 -106.622188608430548 @@ 3 3 -106.533827183371457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0372 % Double Excitation Contribution (+/-): 0.9893 % / 1.9736 % ||T1||/||T2|| : 5.7229 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 | | 0.918654 | | 3 1 | 2 4 | 17 | | 0.285107 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.043608 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.044569 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.035200 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.043936 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.040890 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.045051 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.037780 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.037070 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.035122 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.039845 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.040576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.197015 Printed all double excitations greater than 0.034426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5718 % Double Excitation Contribution (+/-): 0.7541 % / 1.6741 % ||T1||/||T2|| : 6.3390 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 | | 0.868271 | | 1 3 | 2 1 | 24 | | -0.331726 | | 1 3 | 3 1 | 25 | | -0.244078 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.037483 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.044318 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.042663 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.041399 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.035691 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.034408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.197557 Printed all double excitations greater than 0.031165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5313 % Double Excitation Contribution (+/-): 0.7786 % / 1.6900 % ||T1||/||T2|| : 6.2855 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 | | 0.294067 | | 1 3 | 2 1 | 24 | | 0.895355 | | 1 3 | 3 1 | 25 | | -0.219568 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.036287 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.039324 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.042445 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.043462 | | 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | 0.033312 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.034843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.197516 Printed all double excitations greater than 0.031424 ******************************************************************************* -------------------------- 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 0.3462899097 9.4230277796 2 0.3477550633 9.4628966396 3 0.4584173004 12.4741692886 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.546637768046438 @@ 4 2 -106.545172614355550 @@ 4 3 -106.434510377342249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9865 % Double Excitation Contribution : 7.0135 % ||T1||/||T2|| : 3.6412 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 | | 0.651347 | | 3 2 | 1 1 | 9 | | 0.651302 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.068148 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.066632 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.060224 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.059094 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.060221 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.059089 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.068152 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.066638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9385 Printed all single excitations greater than 0.192859 Printed all double excitations greater than 0.052966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2142 % Double Excitation Contribution : 6.7858 % ||T1||/||T2|| : 3.7063 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 | | -0.652534 | | 3 2 | 1 1 | 9 | | 0.652556 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.067135 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.066467 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.059985 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.059215 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.059988 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.059216 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.067133 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.066465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.193095 Printed all double excitations greater than 0.052099 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5473 % Double Excitation Contribution : 6.4527 % ||T1||/||T2|| : 3.8075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 15 | | 0.654729 | | 3 2 | 2 1 | 10 | | 0.654555 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.064430 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.051917 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.070281 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.059179 | | 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.064446 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.051932 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.070297 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.059196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.193440 Printed all double excitations greater than 0.050804 ******************************************************************************* -------------------------- 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 0.3439886203 9.3604065109 2 0.3472771640 9.4498923376 3 0.4539198467 12.3517873487 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.548939057399267 @@ 4 2 -106.545650513675668 @@ 4 3 -106.439007831013086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5716 % Double Excitation Contribution (+/-): 0.7463 % / 1.6821 % ||T1||/||T2|| : 6.3388 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 | | 0.659228 | | 2 3 | 2 1 | 15 | | 0.213561 | | 3 2 | 1 1 | 9 | | 0.659232 | | 3 2 | 2 1 | 10 | | 0.213562 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.033488 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.033360 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.033487 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.033360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197557 Printed all double excitations greater than 0.031166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4400 % Double Excitation Contribution (+/-): 0.7798 % / 1.7802 % ||T1||/||T2|| : 6.1695 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 | | 0.666139 | | 3 2 | 1 1 | 9 | | -0.666129 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.034665 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.034069 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.034665 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.034070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.197423 Printed all double excitations greater than 0.032000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7904 % Double Excitation Contribution (+/-): 0.6739 % / 1.5357 % ||T1||/||T2|| : 6.6526 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 | | -0.210703 | | 2 3 | 2 1 | 15 | | 0.659573 | | 3 2 | 1 1 | 9 | | -0.210660 | | 3 2 | 2 1 | 10 | | 0.659436 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 5 2 4 3 | 20 12 | (-) 394 | 0.007125 | | 3 2 1 1 | 2 5 3 4 | 12 20 | (-) 658 | -0.007126 | | 1 2 3 1 | 8 2 1 3 | 30 12 | (-) 404 | -0.006338 | | 1 2 3 1 | 12 2 1 3 | 34 12 | (-) 408 | 0.007024 | | 3 1 1 2 | 2 2 3 1 | 12 22 | (-) 726 | -0.007026 | | 3 1 1 2 | 2 12 3 1 | 12 32 | (-) 1066 | -0.006340 | | 4 1 1 1 | 2 5 2 3 | 4 29 | (+) 1664 | -0.007172 | | 4 1 1 1 | 2 5 2 3 | 4 29 | (-) 1664 | 0.007548 | | 4 1 1 1 | 1 8 1 3 | 1 32 | (+) 1715 | -0.010887 | | 4 1 1 1 | 1 8 1 3 | 1 32 | (-) 1715 | 0.012083 | | 4 1 1 1 | 2 8 1 3 | 2 32 | (+) 1716 | 0.016494 | | 4 1 1 1 | 2 8 1 3 | 2 32 | (-) 1716 | -0.018083 | | 4 1 1 1 | 2 8 2 3 | 4 32 | (+) 1718 | 0.017494 | | 4 1 1 1 | 2 8 2 3 | 4 32 | (-) 1718 | -0.019296 | | 4 1 1 1 | 2 8 3 3 | 6 32 | (+) 1720 | 0.010510 | | 4 1 1 1 | 2 8 3 3 | 6 32 | (-) 1720 | -0.011002 | | 4 1 1 1 | 2 8 4 3 | 8 32 | (+) 1722 | 0.017241 | | 4 1 1 1 | 2 8 4 3 | 8 32 | (-) 1722 | -0.018206 | | 4 1 1 1 | 1 9 1 3 | 1 33 | (-) 1733 | 0.026566 | | 4 1 1 1 | 2 9 1 3 | 2 33 | (+) 1734 | 0.023450 | | 4 1 1 1 | 2 9 1 3 | 2 33 | (-) 1734 | -0.025662 | | 4 1 1 1 | 1 9 2 3 | 3 33 | (+) 1735 | 0.017903 | | 4 1 1 1 | 1 9 2 3 | 3 33 | (-) 1735 | -0.017580 | | 4 1 1 1 | 2 9 1 4 | 2 45 | (+) 1950 | -0.007683 | | 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | 0.008544 | | 4 1 1 1 | 2 9 3 4 | 6 45 | (+) 1954 | -0.007174 | | 4 1 1 1 | 2 9 3 4 | 6 45 | (-) 1954 | 0.007550 | | 4 1 1 1 | 1 10 1 4 | 1 46 | (-) 1967 | 0.007791 | | 4 1 1 1 | 1 12 2 4 | 3 48 | (+) 2005 | -0.010892 | | 4 1 1 1 | 1 12 2 4 | 3 48 | (-) 2005 | 0.012088 | | 4 1 1 1 | 2 12 2 4 | 4 48 | (+) 2006 | 0.016499 | | 4 1 1 1 | 2 12 2 4 | 4 48 | (-) 2006 | -0.018088 | | 4 1 1 1 | 2 12 3 4 | 6 48 | (+) 2008 | 0.017498 | | 4 1 1 1 | 2 12 3 4 | 6 48 | (-) 2008 | -0.019300 | | 4 1 1 1 | 2 12 4 4 | 8 48 | (+) 2010 | 0.010513 | | 4 1 1 1 | 2 12 4 4 | 8 48 | (-) 2010 | -0.011005 | | 3 1 2 1 | 1 5 1 3 | 9 29 | (-) 1669 | -0.007641 | | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.013711 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.013133 | | 3 1 2 1 | 4 5 1 3 | 12 29 | (-) 1672 | 0.007789 | | 3 1 2 1 | 2 7 1 3 | 10 31 | (+) 1706 | -0.007715 | | 3 1 2 1 | 2 7 1 3 | 10 31 | (-) 1706 | 0.008076 | | 3 1 2 1 | 4 7 1 3 | 12 31 | (+) 1708 | 0.009366 | | 3 1 2 1 | 4 7 1 3 | 12 31 | (-) 1708 | -0.010675 | | 3 1 2 1 | 5 8 1 3 | 13 32 | (-) 1727 | 0.018046 | | 3 1 2 1 | 3 9 1 4 | 11 45 | (-) 1959 | -0.006725 | | 3 1 2 1 | 4 9 1 4 | 12 45 | (-) 1960 | -0.011926 | | 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.011737 | | 3 1 2 1 | 4 11 1 4 | 12 47 | (+) 1996 | -0.007717 | | 3 1 2 1 | 4 11 1 4 | 12 47 | (-) 1996 | 0.008078 | | 3 1 2 1 | 2 12 1 4 | 10 48 | (+) 2012 | 0.017244 | | 3 1 2 1 | 2 12 1 4 | 10 48 | (-) 2012 | -0.018209 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | -0.009617 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.010384 | | 2 1 3 1 | 5 4 1 3 | 18 28 | (+) 1660 | -0.007681 | | 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | 0.008542 | | 2 1 3 1 | 1 5 1 3 | 14 29 | (-) 1674 | -0.006724 | | 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.023780 | | 2 1 3 1 | 2 5 1 3 | 15 29 | (-) 1675 | -0.011922 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (+) 1676 | -0.010985 | | 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | 0.011737 | | 2 1 3 1 | 4 5 1 3 | 17 29 | (+) 1677 | -0.006033 | | 2 1 3 1 | 4 5 1 3 | 17 29 | (-) 1677 | 0.007193 | | 2 1 3 1 | 2 7 1 3 | 15 31 | (+) 1711 | 0.008589 | | 2 1 3 1 | 2 7 1 3 | 15 31 | (-) 1711 | -0.009396 | | 2 1 3 1 | 1 8 1 3 | 14 32 | (-) 1728 | 0.029529 | | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.029314 | | 2 1 3 1 | 3 8 1 3 | 16 32 | (-) 1730 | -0.019486 | | 2 1 3 1 | 5 8 1 3 | 18 32 | (-) 1732 | 0.016042 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | -0.009620 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | 0.010386 | | 2 1 3 1 | 1 9 1 4 | 14 45 | (-) 1962 | 0.007195 | | 2 1 3 1 | 3 9 1 4 | 16 45 | (-) 1964 | -0.007643 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.013716 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.013133 | | 2 1 3 1 | 1 11 1 4 | 14 47 | (+) 1998 | 0.009368 | | 2 1 3 1 | 1 11 1 4 | 14 47 | (-) 1998 | -0.010677 | | 2 1 3 1 | 4 11 1 4 | 17 47 | (+) 2001 | 0.008591 | | 2 1 3 1 | 4 11 1 4 | 17 47 | (-) 2001 | -0.009398 | | 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.023787 | | 2 1 3 1 | 2 12 1 4 | 15 48 | (-) 2017 | 0.016047 | | 2 1 3 1 | 3 12 1 4 | 16 48 | (-) 2018 | 0.026572 | | 2 1 3 1 | 4 12 1 4 | 17 48 | (-) 2019 | -0.025669 | | 2 1 3 1 | 5 12 1 4 | 18 48 | (-) 2020 | -0.017583 | | 4 2 1 2 | 2 1 1 1 | 2 49 | (-) 2022 | 0.018050 | | 4 2 1 2 | 1 1 2 1 | 3 49 | (-) 2023 | 0.029536 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.029322 | | 4 2 1 2 | 1 1 3 1 | 5 49 | (-) 2025 | -0.019489 | | 4 2 1 2 | 1 4 1 1 | 1 52 | (+) 2075 | 0.010986 | | 4 2 1 2 | 2 4 1 1 | 2 52 | (+) 2076 | -0.023456 | | 4 3 1 3 | 1 2 3 1 | 5 55 | (+) 2133 | 0.006035 | | 4 3 1 3 | 2 2 3 1 | 6 55 | (+) 2134 | -0.017906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.197778 Printed all double excitations greater than 0.005946 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 : -106.8929276777008681 Iter. 1: Coupled cluster CCSD energy : -106.8865555802863270 Iter. 2: Coupled cluster CCSD energy : -106.8885717352225413 Iter. 3: Coupled cluster CCSD energy : -106.8897503849733113 Iter. 4: Coupled cluster CCSD energy : -106.8896660865401742 Iter. 5: Coupled cluster CCSD energy : -106.8896286530575992 Iter. 6: Coupled cluster CCSD energy : -106.8896077668509577 Iter. 7: Coupled cluster CCSD energy : -106.8895985063507794 Iter. 8: Coupled cluster CCSD energy : -106.8896012332337335 Iter. 9: Coupled cluster CCSD energy : -106.8896033488100272 Iter. 10: Coupled cluster CCSD energy : -106.8896036932462010 Iter. 11: Coupled cluster CCSD energy : -106.8896040671697705 Iter. 12: Coupled cluster CCSD energy : -106.8896041665533687 Iter. 13: Coupled cluster CCSD energy : -106.8896041419940275 Iter. 14: Coupled cluster CCSD energy : -106.8896041156292682 Iter. 15: Coupled cluster CCSD energy : -106.8896041104664079 CCSD energy converged to within 0.10D-07 is -106.889604110466 Final 2-norm of the CC vector function: 1.77990878D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.6795241783 Total RSTAR energy: -106.8929276777 Total CCSD energy: -106.8896041105 +--------------------------------------------+ ! 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 0.2281484129 6.2082341213 2 0.3202831290 8.7153472803 3 0.3727053912 10.1418295981 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.661455697530471 @@ 1 2 -106.569320981427339 @@ 1 3 -106.516898719229957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3426 % Double Excitation Contribution : 4.6574 % ||T1||/||T2|| : 4.5245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.857377 | | 1 1 | 2 4 | 38 | | -0.345007 | | 1 1 | 3 4 | 39 | | -0.276415 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.059662 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.056785 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.061281 | | 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.050670 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.056785 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.061281 | | 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.050670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195287 Printed all double excitations greater than 0.043162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5469 % Double Excitation Contribution : 4.4531 % ||T1||/||T2|| : 4.6321 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 | | 0.292243 | | 1 1 | 2 4 | 38 | | 0.871164 | | 1 1 | 3 4 | 39 | | -0.263132 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.044228 | | 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.062024 | | 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | -0.050255 | | 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.061906 | | 2 1 2 1 | 4 2 1 4 | 52 38 | 1364 | 0.051663 | | 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | -0.050255 | | 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.061906 | | 3 1 3 1 | 4 2 1 4 | 57 38 | 1634 | 0.051663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.195496 Printed all double excitations greater than 0.042205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6809 % Double Excitation Contribution : 4.3191 % ||T1||/||T2|| : 4.7067 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 | | -0.641149 | | 2 2 | 2 1 | 50 | | -0.242653 | | 3 3 | 1 1 | 54 | | 0.641137 | | 3 3 | 2 1 | 55 | | 0.242649 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.060992 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.060079 | | 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | -0.041704 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.041674 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.041673 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.060989 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.060076 | | 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | 0.041700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195633 Printed all double excitations greater than 0.041565 -------------------------- 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 0.2245318152 6.1098214894 2 0.3139103164 8.5419342271 3 0.3606544059 9.8139056071 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.665072295315625 @@ 1 2 -106.575693794063227 @@ 1 3 -106.528949704524919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3650 % Double Excitation Contribution (+/-): 0.4807 % / 1.1543 % ||T1||/||T2|| : 7.7564 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 | | 0.860968 | | 1 1 | 2 4 | 38 | | -0.378427 | | 1 1 | 3 4 | 39 | | -0.275040 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | 0.029644 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.029327 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.031081 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.029327 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.031081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198358 Printed all double excitations greater than 0.025573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4270 % Double Excitation Contribution (+/-): 0.4845 % / 1.0885 % ||T1||/||T2|| : 7.9102 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 | | 0.308899 | | 1 1 | 2 4 | 38 | | 0.866495 | | 1 1 | 3 4 | 39 | | -0.303003 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 4 4 | 44 38 | (-) 984 | 0.030703 | | 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | -0.025385 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.031400 | | 2 1 2 1 | 4 2 1 4 | 52 38 | (-) 1364 | 0.025843 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | -0.025385 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.031400 | | 3 1 3 1 | 4 2 1 4 | 57 38 | (-) 1634 | 0.025843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198421 Printed all double excitations greater than 0.025084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7444 % Double Excitation Contribution (+/-): 0.4721 % / 0.7835 % ||T1||/||T2|| : 8.8681 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 | | 0.613851 | | 2 2 | 2 1 | 50 | | 0.300952 | | 3 3 | 1 1 | 54 | | 0.613436 | | 3 3 | 2 1 | 55 | | 0.300770 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.024534 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.024517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.198740 Printed all double excitations greater than 0.022411 ******************************************************************************* -------------------------- 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 0.2978841960 8.1058413070 2 0.3046798708 8.2907610243 3 0.3890418823 10.5863681340 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.591719914481956 @@ 2 2 -106.584924239706410 @@ 2 3 -106.500562228131784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3675 % Double Excitation Contribution : 4.6325 % ||T1||/||T2|| : 4.5372 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 | | 0.839675 | | 1 2 | 2 1 | 22 | | -0.343259 | | 1 2 | 3 1 | 23 | | -0.254401 | | 2 1 | 1 4 | 16 | | -0.199524 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.072105 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.074414 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.055788 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.056133 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.057499 | | 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.043117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195313 Printed all double excitations greater than 0.043047 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3890 % Double Excitation Contribution : 4.6110 % ||T1||/||T2|| : 4.5483 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 | | 0.198736 | | 2 1 | 1 4 | 16 | | 0.876582 | | 2 1 | 2 4 | 17 | | 0.344326 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.058243 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.064981 | | 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.051649 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.055322 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.062913 | | 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.050990 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.060401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195335 Printed all double excitations greater than 0.042946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6284 % Double Excitation Contribution : 4.3716 % ||T1||/||T2|| : 4.6771 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 | | 0.295728 | | 1 2 | 2 1 | 22 | | 0.873772 | | 1 2 | 3 1 | 23 | | -0.271016 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | 0.043628 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.064808 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.078770 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.057856 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.050514 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.059723 | | 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.044998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.195580 Printed all double excitations greater than 0.041817 ******************************************************************************* -------------------------- 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 0.2938383981 7.9957495455 2 0.3020360874 8.2188200187 3 0.3853844867 10.4868453349 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.595765712398475 @@ 2 2 -106.587568023098086 @@ 2 3 -106.504219623812233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5445 % Double Excitation Contribution (+/-): 0.3481 % / 1.1074 % ||T1||/||T2|| : 8.2282 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 | | 0.846871 | | 1 2 | 2 1 | 22 | | -0.377765 | | 1 2 | 3 1 | 23 | | -0.256933 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.033295 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.036359 | | 1 1 2 1 | 2 12 1 3 | 22 36 | (-) 1212 | -0.027721 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.028755 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.029292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.198539 Printed all double excitations greater than 0.024129 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4343 % Double Excitation Contribution (+/-): 0.4443 % / 1.1214 % ||T1||/||T2|| : 7.9289 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 | | 0.889794 | | 2 1 | 2 4 | 17 | | 0.374411 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.027840 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.025482 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.032263 | | 2 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025966 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.028239 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.026403 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.032058 | | 2 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025918 | | 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.030820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.198428 Printed all double excitations greater than 0.025026 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5762 % Double Excitation Contribution (+/-): 0.3489 % / 1.0749 % ||T1||/||T2|| : 8.3208 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 | | 0.334637 | | 1 2 | 2 1 | 22 | | 0.864832 | | 1 2 | 3 1 | 23 | | -0.282492 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.031957 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.036365 | | 2 1 1 1 | 2 2 3 4 | 12 38 | (-) 1270 | -0.028466 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.025065 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.029887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198571 Printed all double excitations greater than 0.023865 ******************************************************************************* -------------------------- 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 0.2978841960 8.1058413070 2 0.3046798708 8.2907610243 3 0.3890418823 10.5863681340 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.591719914481956 @@ 3 2 -106.584924239706410 @@ 3 3 -106.500562228131784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3675 % Double Excitation Contribution : 4.6325 % ||T1||/||T2|| : 4.5372 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 | | 0.839675 | | 1 3 | 2 1 | 24 | | -0.343259 | | 1 3 | 3 1 | 25 | | -0.254401 | | 3 1 | 1 4 | 16 | | -0.199524 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.057499 | | 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.043117 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.072105 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.074414 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.055788 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.056133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195313 Printed all double excitations greater than 0.043047 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3890 % Double Excitation Contribution : 4.6110 % ||T1||/||T2|| : 4.5483 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 | | 0.198736 | | 3 1 | 1 4 | 16 | | 0.876582 | | 3 1 | 2 4 | 17 | | 0.344326 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.055322 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.062913 | | 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.050990 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.058243 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.064981 | | 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.051649 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.060401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195335 Printed all double excitations greater than 0.042946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6284 % Double Excitation Contribution : 4.3716 % ||T1||/||T2|| : 4.6771 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 | | 0.295728 | | 1 3 | 2 1 | 24 | | 0.873772 | | 1 3 | 3 1 | 25 | | -0.271016 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | 0.043628 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.050514 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.059723 | | 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.044998 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.064808 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.078770 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.057856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.195580 Printed all double excitations greater than 0.041817 ******************************************************************************* -------------------------- 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 0.2938383981 7.9957495455 2 0.3020360874 8.2188200187 3 0.3853844867 10.4868453349 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.595765712398475 @@ 3 2 -106.587568023098086 @@ 3 3 -106.504219623812233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5445 % Double Excitation Contribution (+/-): 0.3481 % / 1.1074 % ||T1||/||T2|| : 8.2282 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 | | 0.846871 | | 1 3 | 2 1 | 24 | | -0.377765 | | 1 3 | 3 1 | 25 | | -0.256933 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.029292 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.033295 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.036359 | | 3 1 1 1 | 2 4 2 4 | 7 40 | (-) 1333 | -0.027721 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.028755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.198539 Printed all double excitations greater than 0.024129 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4343 % Double Excitation Contribution (+/-): 0.4443 % / 1.1214 % ||T1||/||T2|| : 7.9289 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 | | 0.889794 | | 3 1 | 2 4 | 17 | | 0.374411 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.028239 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.032058 | | 3 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025918 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.027840 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.025482 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.032263 | | 3 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025966 | | 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.030820 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.026403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.198428 Printed all double excitations greater than 0.025026 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5762 % Double Excitation Contribution (+/-): 0.3489 % / 1.0749 % ||T1||/||T2|| : 8.3208 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 | | 0.334637 | | 1 3 | 2 1 | 24 | | 0.864832 | | 1 3 | 3 1 | 25 | | -0.282492 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.025065 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.029887 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.031957 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.036365 | | 1 1 3 1 | 9 5 1 4 | 31 41 | (-) 1391 | -0.028466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198571 Printed all double excitations greater than 0.023865 ******************************************************************************* -------------------------- 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 0.3727049735 10.1418182296 2 0.3742574331 10.1840628044 3 0.4803943545 13.0721953526 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.516899137013937 @@ 4 2 -106.515346677406058 @@ 4 3 -106.409209755967538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4299 % Double Excitation Contribution : 4.5701 % ||T1||/||T2|| : 4.5696 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 | | 0.640299 | | 2 3 | 2 1 | 15 | | 0.242335 | | 3 2 | 1 1 | 9 | | 0.640298 | | 3 2 | 2 1 | 10 | | 0.242334 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.051097 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.056188 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.045429 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.045429 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.051097 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.056188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195376 Printed all double excitations greater than 0.042756 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6733 % Double Excitation Contribution : 4.3267 % ||T1||/||T2|| : 4.7024 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 | | -0.641266 | | 2 3 | 2 1 | 15 | | -0.242167 | | 3 2 | 1 1 | 9 | | 0.641283 | | 3 2 | 2 1 | 10 | | 0.242174 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.049597 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.055556 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.042026 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.045267 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.042027 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.045268 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.049596 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.055554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195625 Printed all double excitations greater than 0.041602 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4588 % Double Excitation Contribution : 4.5412 % ||T1||/||T2|| : 4.5848 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 | | -0.251029 | | 2 3 | 2 1 | 15 | | 0.638514 | | 3 2 | 1 1 | 9 | | -0.251035 | | 3 2 | 2 1 | 10 | | 0.638528 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.050325 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.044221 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.056853 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.054851 | | 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.050324 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.044220 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.056852 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.054850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.195406 Printed all double excitations greater than 0.042620 ******************************************************************************* -------------------------- 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 0.3685172594 10.0278647343 2 0.3735669213 10.1652730236 3 0.4753513548 12.9349683507 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.521086851037012 @@ 4 2 -106.516037189168543 @@ 4 3 -106.414252755648903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6374 % Double Excitation Contribution (+/-): 0.3107 % / 1.0520 % ||T1||/||T2|| : 8.5081 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 | | 0.637561 | | 2 3 | 2 1 | 15 | | 0.270961 | | 3 2 | 1 1 | 9 | | 0.637563 | | 3 2 | 2 1 | 10 | | 0.270962 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.024522 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.027559 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.024522 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.027559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198633 Printed all double excitations greater than 0.023346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5545 % Double Excitation Contribution (+/-): 0.3261 % / 1.1193 % ||T1||/||T2|| : 8.2573 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 | | 0.649067 | | 2 3 | 2 1 | 15 | | 0.249528 | | 3 2 | 1 1 | 9 | | -0.649057 | | 3 2 | 2 1 | 10 | | -0.249523 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.025765 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.028413 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.025765 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.028414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198549 Printed all double excitations greater than 0.024045 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6236 % Double Excitation Contribution (+/-): 0.3168 % / 1.0596 % ||T1||/||T2|| : 8.4647 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 | | -0.283911 | | 2 3 | 2 1 | 15 | | 0.633304 | | 3 2 | 1 1 | 9 | | -0.283911 | | 3 2 | 2 1 | 10 | | 0.633305 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.026510 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.026509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198619 Printed all double excitations greater than 0.023464 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 : -106.8896041104664079 Iter. 1: Coupled cluster CC3 energy : -106.8934865480440237 Iter. 2: Coupled cluster CC3 energy : -106.8929981647311678 Iter. 3: Coupled cluster CC3 energy : -106.8930934557255910 Iter. 4: Coupled cluster CC3 energy : -106.8931263871535293 Iter. 5: Coupled cluster CC3 energy : -106.8931332902310771 Iter. 6: Coupled cluster CC3 energy : -106.8931320792288489 Iter. 7: Coupled cluster CC3 energy : -106.8931317757775901 Iter. 8: Coupled cluster CC3 energy : -106.8931318463269946 Iter. 9: Coupled cluster CC3 energy : -106.8931318112756657 Iter. 10: Coupled cluster CC3 energy : -106.8931318649781872 Iter. 11: Coupled cluster CC3 energy : -106.8931318651849409 CC3 energy converged to within 0.10D-07 is -106.893131865185 Final 2-norm of the CC vector function: 5.47645394D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.6795241783 Total RSTAR energy: -106.8896041105 Total CC3 energy: -106.8931318652 +--------------------------------------------+ ! 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= 0.372705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2249173795 6.1203132279 2 0.3188300981 8.6758082975 3 0.3738993658 10.1743192990 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.668214485729280 @@ 1 2 -106.574301767071120 @@ 1 3 -106.519232499373345 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8304 % Double Excitation Contribution : 9.1696 % ||T1||/||T2|| : 3.1473 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 | | 0.840412 | | 1 1 | 2 4 | 38 | | -0.326296 | | 1 1 | 3 4 | 39 | | -0.275441 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.083872 | | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.065458 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.061240 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.097097 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.091016 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.097097 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.091016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.190610 Printed all double excitations greater than 0.060563 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7062 % Double Excitation Contribution : 8.2938 % ||T1||/||T2|| : 3.3252 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 | | 0.272558 | | 1 1 | 2 4 | 38 | | 0.859619 | | 1 1 | 3 4 | 39 | | -0.252525 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.071418 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.062501 | | 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.063835 | | 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | -0.084942 | | 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.089765 | | 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | -0.084942 | | 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.089765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.191527 Printed all double excitations greater than 0.057598 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0179 % Double Excitation Contribution : 6.9821 % ||T1||/||T2|| : 3.6500 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 | | -0.631483 | | 2 2 | 2 1 | 50 | | -0.240827 | | 3 3 | 1 1 | 54 | | 0.631480 | | 3 3 | 2 1 | 55 | | 0.240826 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.083587 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.075005 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.056902 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.056902 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.083587 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.075004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.192892 Printed all double excitations greater than 0.052847 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= 0.373899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224913 6.120191 2 0.318825 8.675659 3 0.373896 10.174239 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.519235458247209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8255 % Double Excitation Contribution : 9.1745 % ||T1||/||T2|| : 3.1464 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 | | 0.840396 | | 1 1 | 2 4 | 38 | | -0.326270 | | 1 1 | 3 4 | 39 | | -0.275433 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.083914 | | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.065487 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.061242 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.097130 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.091038 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.097130 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.091038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.190605 Printed all double excitations greater than 0.060579 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7024 % Double Excitation Contribution : 8.2976 % ||T1||/||T2|| : 3.3244 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 | | 0.272542 | | 1 1 | 2 4 | 38 | | 0.859607 | | 1 1 | 3 4 | 39 | | -0.252506 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.071451 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.062514 | | 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.063840 | | 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | -0.084969 | | 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.089785 | | 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | -0.084969 | | 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.089785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.191523 Printed all double excitations greater than 0.057611 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0154 % Double Excitation Contribution : 6.9846 % ||T1||/||T2|| : 3.6493 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 | | -0.631474 | | 2 2 | 2 1 | 50 | | -0.240818 | | 3 3 | 1 1 | 54 | | 0.631470 | | 3 3 | 2 1 | 55 | | 0.240818 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.083602 | | 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.075012 | | 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.056913 | | 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.056913 | | 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.083601 | | 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.075012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.192889 Printed all double excitations greater than 0.052857 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= 0.318825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225141 6.126397 2 0.318973 8.679683 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= 0.318973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225141 6.126395 2 0.318973 8.679690 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.574159129725345 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0430 % Double Excitation Contribution : 8.9570 % ||T1||/||T2|| : 3.1882 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 | | 0.841258 | | 1 1 | 2 4 | 38 | | -0.327142 | | 1 1 | 3 4 | 39 | | -0.275493 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.081834 | | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.064655 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.061305 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.095489 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.090018 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.095489 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.090018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.190833 Printed all double excitations greater than 0.059856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8727 % Double Excitation Contribution : 8.1273 % ||T1||/||T2|| : 3.3622 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 | | 0.273423 | | 1 1 | 2 4 | 38 | | 0.860177 | | 1 1 | 3 4 | 39 | | -0.252879 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.070015 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.061914 | | 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.063876 | | 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | -0.083598 | | 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.088885 | | 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | -0.083598 | | 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.088885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.191701 Printed all double excitations greater than 0.057017 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.225141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225469 6.135321 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.225469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225469 6.135321 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 -106.667662943113484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3673 % Double Excitation Contribution : 8.6327 % ||T1||/||T2|| : 3.2533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.842492 | | 1 1 | 2 4 | 38 | | -0.328332 | | 1 1 | 3 4 | 39 | | -0.275755 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.078716 | | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.063336 | | 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.061395 | | 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.092977 | | 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.088430 | | 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.092977 | | 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.088430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.191172 Printed all double excitations greater than 0.058763 -------------------------- 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= 0.360654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2230205201 6.0686970595 2 0.3142075426 8.5500221627 3 0.3634745934 9.8906468102 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.670111345070950 @@ 1 2 -106.578924322609950 @@ 1 3 -106.529657271833855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5631 % Double Excitation Contribution (+/-): 1.1554 % / 2.2815 % ||T1||/||T2|| : 5.3006 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 | | 0.858935 | | 1 1 | 2 4 | 38 | | -0.358773 | | 1 1 | 3 4 | 39 | | -0.278914 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.043018 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.050073 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.039473 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.046412 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.043018 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.050073 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.039473 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.046412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.196533 Printed all double excitations greater than 0.037078 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8451 % Double Excitation Contribution (+/-): 1.0927 % / 2.0623 % ||T1||/||T2|| : 5.5404 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 | | 0.286545 | | 1 1 | 2 4 | 38 | | 0.871001 | | 1 1 | 3 4 | 39 | | -0.285830 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.036153 | | 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | -0.038395 | | 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | -0.042877 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | 0.037759 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.045598 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | -0.038395 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | -0.042877 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | 0.037759 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.045598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.196820 Printed all double excitations greater than 0.035524 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7883 % Double Excitation Contribution (+/-): 0.9652 % / 1.2465 % ||T1||/||T2|| : 6.6493 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 | | 0.612466 | | 2 2 | 2 1 | 50 | | 0.295614 | | 3 3 | 1 1 | 54 | | 0.612144 | | 3 3 | 2 1 | 55 | | 0.295476 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.031516 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.031811 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.032836 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.032825 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.031499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.197776 Printed all double excitations greater than 0.029744 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= 0.363475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223005 6.068273 2 0.314199 8.549791 3 0.363493 9.891160 Converged root to diff. -0.000019 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.529638415481259 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5585 % Double Excitation Contribution (+/-): 1.1570 % / 2.2844 % ||T1||/||T2|| : 5.2969 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 | | 0.858929 | | 1 1 | 2 4 | 38 | | -0.358714 | | 1 1 | 3 4 | 39 | | -0.278931 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.043058 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.050117 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.039498 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.046439 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.043058 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.050117 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.039498 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.046439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.196528 Printed all double excitations greater than 0.037102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8413 % Double Excitation Contribution (+/-): 1.0941 % / 2.0646 % ||T1||/||T2|| : 5.5370 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 | | 0.286471 | | 1 1 | 2 4 | 38 | | 0.871007 | | 1 1 | 3 4 | 39 | | -0.285808 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.036184 | | 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | -0.038427 | | 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | -0.042910 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | 0.037782 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.045623 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | -0.038427 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | -0.042910 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | 0.037782 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.045623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.196816 Printed all double excitations greater than 0.035545 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7883 % Double Excitation Contribution (+/-): 0.9652 % / 1.2465 % ||T1||/||T2|| : 6.6493 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 | | 0.612467 | | 2 2 | 2 1 | 50 | | 0.295614 | | 3 3 | 1 1 | 54 | | 0.612145 | | 3 3 | 2 1 | 55 | | 0.295477 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.031516 | | 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.031811 | | 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.032836 | | 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.032825 | | 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.031499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.197776 Printed all double excitations greater than 0.029744 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= 0.314199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223137 6.071853 2 0.314265 8.551597 Converged root to diff. -0.000066 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.578866458633527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6368 % Double Excitation Contribution (+/-): 1.1260 % / 2.2372 % ||T1||/||T2|| : 5.3603 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 | | 0.859070 | | 1 1 | 2 4 | 38 | | -0.359485 | | 1 1 | 3 4 | 39 | | -0.278794 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.042292 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.049369 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.039022 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.045961 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.042292 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.049369 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.039022 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.045961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196608 Printed all double excitations greater than 0.036678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9068 % Double Excitation Contribution (+/-): 1.0677 % / 2.0256 % ||T1||/||T2|| : 5.5972 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 | | 0.287460 | | 1 1 | 2 4 | 38 | | 0.870927 | | 1 1 | 3 4 | 39 | | -0.286228 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.035723 | | 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | -0.037800 | | 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | -0.042298 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | 0.037384 | | 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.045218 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | -0.037800 | | 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | -0.042298 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | 0.037384 | | 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.045218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.196882 Printed all double excitations greater than 0.035175 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223352 6.077711 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223354 6.077770 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 -106.669777937148638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7651 % Double Excitation Contribution (+/-): 1.0745 % / 2.1604 % ||T1||/||T2|| : 5.4692 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 | | 0.859254 | | 1 1 | 2 4 | 38 | | -0.360607 | | 1 1 | 3 4 | 39 | | -0.278766 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.041004 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.048124 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.038205 | | 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.045161 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.041004 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.048124 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.038205 | | 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.045161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.196738 Printed all double excitations greater than 0.035972 ******************************************************************************* -------------------------- 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= 0.389042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2983020416 8.1172114659 2 0.3031580540 8.2493502843 3 0.3909887148 10.6393441399 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.594829823535576 @@ 2 2 -106.589973811164597 @@ 2 3 -106.502143150394659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0279 % Double Excitation Contribution : 7.9721 % ||T1||/||T2|| : 3.3976 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 | | 0.820608 | | 1 2 | 2 1 | 22 | | -0.329406 | | 1 2 | 3 1 | 23 | | -0.251951 | | 2 1 | 1 4 | 16 | | -0.219498 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.100224 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.094689 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.086048 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.078905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.191862 Printed all double excitations greater than 0.056470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3813 % Double Excitation Contribution : 8.6187 % ||T1||/||T2|| : 3.2562 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 | | 0.219344 | | 2 1 | 1 4 | 16 | | 0.853378 | | 2 1 | 2 4 | 17 | | 0.330470 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.058741 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.094845 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.092816 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.092377 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.090934 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.071499 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.066068 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.061738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.191187 Printed all double excitations greater than 0.058715 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6891 % Double Excitation Contribution : 7.3109 % ||T1||/||T2|| : 3.5606 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 | | 0.284376 | | 1 2 | 2 1 | 22 | | 0.863650 | | 1 2 | 3 1 | 23 | | -0.260297 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.055132 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.090317 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.099150 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.057451 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.077058 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.080426 | | 1 1 2 1 | 12 1 1 4 | 32 37 | 1256 | 0.063348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.192550 Printed all double excitations greater than 0.054077 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= 0.390989 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298299 8.117140 2 0.303151 8.249155 3 0.390988 10.639322 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.502143973326497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0226 % Double Excitation Contribution : 7.9774 % ||T1||/||T2|| : 3.3964 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 | | 0.820549 | | 1 2 | 2 1 | 22 | | -0.329371 | | 1 2 | 3 1 | 23 | | -0.251946 | | 2 1 | 1 4 | 16 | | -0.219636 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.100259 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.094710 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.086083 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.078926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.191857 Printed all double excitations greater than 0.056489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3749 % Double Excitation Contribution : 8.6251 % ||T1||/||T2|| : 3.2549 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 | | 0.219422 | | 2 1 | 1 4 | 16 | | 0.853318 | | 2 1 | 2 4 | 17 | | 0.330459 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.058776 | | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.094889 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.092844 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.092421 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.090962 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.071549 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.066102 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.061741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.191180 Printed all double excitations greater than 0.058737 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6846 % Double Excitation Contribution : 7.3154 % ||T1||/||T2|| : 3.5595 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 | | 0.284355 | | 1 2 | 2 1 | 22 | | 0.863637 | | 1 2 | 3 1 | 23 | | -0.260288 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.055156 | | 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.090349 | | 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.099175 | | 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.057452 | | 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.077090 | | 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.080449 | | 1 1 2 1 | 12 1 1 4 | 32 37 | 1256 | 0.063385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.192546 Printed all double excitations greater than 0.054094 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= 0.303151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298392 8.119673 2 0.303381 8.255423 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= 0.303381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298393 8.119674 2 0.303381 8.255422 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.589750677527974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2448 % Double Excitation Contribution : 7.7552 % ||T1||/||T2|| : 3.4489 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 | | 0.822011 | | 1 2 | 2 1 | 22 | | -0.330284 | | 1 2 | 3 1 | 23 | | -0.252293 | | 2 1 | 1 4 | 16 | | -0.217602 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.098765 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.093781 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.084365 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.077870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.192088 Printed all double excitations greater than 0.055696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6516 % Double Excitation Contribution : 8.3484 % ||T1||/||T2|| : 3.3134 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 | | 0.217435 | | 2 1 | 1 4 | 16 | | 0.855141 | | 2 1 | 2 4 | 17 | | 0.331410 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.092736 | | 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.091483 | | 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.090186 | | 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.089563 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.069236 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.064784 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.061853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.191470 Printed all double excitations greater than 0.057787 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.298393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298400 8.119867 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.594732218829151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2562 % Double Excitation Contribution : 7.7438 % ||T1||/||T2|| : 3.4516 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 | | 0.822063 | | 1 2 | 2 1 | 22 | | -0.330313 | | 1 2 | 3 1 | 23 | | -0.252296 | | 2 1 | 1 4 | 16 | | -0.217624 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.098683 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.093723 | | 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.084281 | | 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.077816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.192100 Printed all double excitations greater than 0.055655 ******************************************************************************* -------------------------- 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= 0.385384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2953960003 8.0381340586 2 0.3013664529 8.2005983376 3 0.3876955366 10.5497322016 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.597735864873684 @@ 2 2 -106.591765412293569 @@ 2 3 -106.505436328631433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2946 % Double Excitation Contribution (+/-): 0.7393 % / 1.9661 % ||T1||/||T2|| : 5.9969 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 | | 0.829477 | | 1 2 | 2 1 | 22 | | -0.358411 | | 1 2 | 3 1 | 23 | | -0.254884 | | 2 1 | 1 4 | 16 | | -0.226215 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.047050 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.046481 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.037666 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.043769 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.034230 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.039961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.197276 Printed all double excitations greater than 0.032896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8861 % Double Excitation Contribution (+/-): 0.9634 % / 2.1505 % ||T1||/||T2|| : 5.5780 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 | | 0.228133 | | 2 1 | 1 4 | 16 | | 0.868160 | | 2 1 | 2 4 | 17 | | 0.355866 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.046241 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.038991 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.046289 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.042512 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.046871 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.040141 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.046180 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.035481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.196861 Printed all double excitations greater than 0.035293 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4349 % Double Excitation Contribution (+/-): 0.7206 % / 1.8444 % ||T1||/||T2|| : 6.1632 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 | | 0.319745 | | 1 2 | 2 1 | 22 | | 0.866577 | | 1 2 | 3 1 | 23 | | -0.272421 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.044991 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.046582 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | -0.034139 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.038493 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.033509 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.040678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197418 Printed all double excitations greater than 0.032032 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= 0.387696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295415 8.038640 2 0.301358 8.200361 3 0.387713 10.550214 Converged root to diff. -0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.505418618939402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2945 % Double Excitation Contribution (+/-): 0.7393 % / 1.9662 % ||T1||/||T2|| : 5.9968 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 | | 0.829377 | | 1 2 | 2 1 | 22 | | -0.358378 | | 1 2 | 3 1 | 23 | | -0.254854 | | 2 1 | 1 4 | 16 | | -0.226583 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.047043 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.046475 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.037661 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.043763 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.034225 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.039956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.197276 Printed all double excitations greater than 0.032897 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8831 % Double Excitation Contribution (+/-): 0.9643 % / 2.1525 % ||T1||/||T2|| : 5.5753 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 | | 0.228399 | | 2 1 | 1 4 | 16 | | 0.868064 | | 2 1 | 2 4 | 17 | | 0.355838 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.046268 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.039008 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.046306 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.042537 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.046897 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.040156 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.046195 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.035512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.196858 Printed all double excitations greater than 0.035309 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4349 % Double Excitation Contribution (+/-): 0.7207 % / 1.8444 % ||T1||/||T2|| : 6.1632 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 | | 0.319760 | | 1 2 | 2 1 | 22 | | 0.866571 | | 1 2 | 3 1 | 23 | | -0.272426 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.044991 | | 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.046581 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | -0.034138 | | 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.038493 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.033509 | | 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.040678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197418 Printed all double excitations greater than 0.032032 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= 0.301358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295443 8.039425 2 0.301529 8.205021 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= 0.301529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295445 8.039460 2 0.301531 8.205063 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.591601332665675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3808 % Double Excitation Contribution (+/-): 0.7103 % / 1.9089 % ||T1||/||T2|| : 6.0975 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 | | 0.831425 | | 1 2 | 2 1 | 22 | | -0.359672 | | 1 2 | 3 1 | 23 | | -0.255396 | | 2 1 | 1 4 | 16 | | -0.219487 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.046373 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.046071 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.036831 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.043000 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.033730 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.039501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.197363 Printed all double excitations greater than 0.032368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9920 % Double Excitation Contribution (+/-): 0.9272 % / 2.0808 % ||T1||/||T2|| : 5.6784 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 | | 0.221871 | | 2 1 | 1 4 | 16 | | 0.870175 | | 2 1 | 2 4 | 17 | | 0.357281 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.045198 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.038331 | | 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.045640 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.041407 | | 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.045822 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.039469 | | 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.045527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.196969 Printed all double excitations greater than 0.034687 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.295445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295444 8.039449 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.597687528627375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3859 % Double Excitation Contribution (+/-): 0.7087 % / 1.9053 % ||T1||/||T2|| : 6.1036 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 | | 0.831455 | | 1 2 | 2 1 | 22 | | -0.359689 | | 1 2 | 3 1 | 23 | | -0.255366 | | 2 1 | 1 4 | 16 | | -0.219503 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.046313 | | 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.046034 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.036777 | | 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.042940 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.033696 | | 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.039461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.197369 Printed all double excitations greater than 0.032336 ******************************************************************************* -------------------------- 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= 0.389042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2983020416 8.1172114659 2 0.3031580540 8.2493502843 3 0.3909887148 10.6393441399 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.594829823535576 @@ 3 2 -106.589973811164597 @@ 3 3 -106.502143150394659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0279 % Double Excitation Contribution : 7.9721 % ||T1||/||T2|| : 3.3976 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 | | 0.820608 | | 1 3 | 2 1 | 24 | | -0.329406 | | 1 3 | 3 1 | 25 | | -0.251951 | | 3 1 | 1 4 | 16 | | -0.219498 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.078905 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.100224 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.094689 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.086048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.191862 Printed all double excitations greater than 0.056470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3813 % Double Excitation Contribution : 8.6187 % ||T1||/||T2|| : 3.2562 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 | | 0.219344 | | 3 1 | 1 4 | 16 | | 0.853378 | | 3 1 | 2 4 | 17 | | 0.330470 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.092377 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.090934 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.058741 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.094845 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.092816 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.071499 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.066068 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.061738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.191187 Printed all double excitations greater than 0.058715 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6891 % Double Excitation Contribution : 7.3109 % ||T1||/||T2|| : 3.5606 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 | | 0.284376 | | 1 3 | 2 1 | 24 | | 0.863650 | | 1 3 | 3 1 | 25 | | -0.260297 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 3 4 | 12 41 | 1372 | 0.063348 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.077058 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.080426 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.055132 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.090317 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.099150 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.057451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.192550 Printed all double excitations greater than 0.054077 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= 0.390989 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298299 8.117140 2 0.303151 8.249155 3 0.390988 10.639322 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.502143973326497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0226 % Double Excitation Contribution : 7.9774 % ||T1||/||T2|| : 3.3964 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 | | 0.820549 | | 1 3 | 2 1 | 24 | | -0.329371 | | 1 3 | 3 1 | 25 | | -0.251946 | | 3 1 | 1 4 | 16 | | -0.219636 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.078926 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.100259 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.094710 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.086083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.191857 Printed all double excitations greater than 0.056489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3749 % Double Excitation Contribution : 8.6251 % ||T1||/||T2|| : 3.2549 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 | | 0.219422 | | 3 1 | 1 4 | 16 | | 0.853318 | | 3 1 | 2 4 | 17 | | 0.330459 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.092421 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.090962 | | 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.058776 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.094889 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.092844 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.071549 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.066102 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.061741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.191180 Printed all double excitations greater than 0.058737 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6846 % Double Excitation Contribution : 7.3154 % ||T1||/||T2|| : 3.5595 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 | | 0.284355 | | 1 3 | 2 1 | 24 | | 0.863637 | | 1 3 | 3 1 | 25 | | -0.260288 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 5 3 4 | 12 41 | 1372 | 0.063385 | | 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.077090 | | 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.080449 | | 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.055156 | | 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.090349 | | 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.099175 | | 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.057452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.192546 Printed all double excitations greater than 0.054094 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= 0.303151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298392 8.119673 2 0.303381 8.255423 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= 0.303381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298393 8.119674 2 0.303381 8.255422 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.589750677527974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2448 % Double Excitation Contribution : 7.7552 % ||T1||/||T2|| : 3.4489 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 | | 0.822011 | | 1 3 | 2 1 | 24 | | -0.330284 | | 1 3 | 3 1 | 25 | | -0.252293 | | 3 1 | 1 4 | 16 | | -0.217602 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.077870 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.098765 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.093781 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.084365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.192088 Printed all double excitations greater than 0.055696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6516 % Double Excitation Contribution : 8.3484 % ||T1||/||T2|| : 3.3134 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 | | 0.217435 | | 3 1 | 1 4 | 16 | | 0.855141 | | 3 1 | 2 4 | 17 | | 0.331410 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.090186 | | 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.089563 | | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.092736 | | 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.091483 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.069236 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.064784 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.061853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.191470 Printed all double excitations greater than 0.057787 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.298393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298400 8.119867 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.594732218829151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2562 % Double Excitation Contribution : 7.7438 % ||T1||/||T2|| : 3.4516 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 | | 0.822063 | | 1 3 | 2 1 | 24 | | -0.330313 | | 1 3 | 3 1 | 25 | | -0.252296 | | 3 1 | 1 4 | 16 | | -0.217624 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.077816 | | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.098683 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.093723 | | 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.084281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.192100 Printed all double excitations greater than 0.055655 ******************************************************************************* -------------------------- 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= 0.385384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2953960003 8.0381340586 2 0.3013664529 8.2005983376 3 0.3876955366 10.5497322016 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.597735864873684 @@ 3 2 -106.591765412293569 @@ 3 3 -106.505436328631433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2946 % Double Excitation Contribution (+/-): 0.7393 % / 1.9661 % ||T1||/||T2|| : 5.9969 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 | | 0.829477 | | 1 3 | 2 1 | 24 | | -0.358411 | | 1 3 | 3 1 | 25 | | -0.254884 | | 3 1 | 1 4 | 16 | | -0.226215 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.039961 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.047050 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.046481 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.043769 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.037666 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.034230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.197276 Printed all double excitations greater than 0.032896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8861 % Double Excitation Contribution (+/-): 0.9634 % / 2.1505 % ||T1||/||T2|| : 5.5780 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 | | 0.228133 | | 3 1 | 1 4 | 16 | | 0.868160 | | 3 1 | 2 4 | 17 | | 0.355866 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.046871 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.046180 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.046241 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.038991 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.046289 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.035481 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.042512 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.040141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.196861 Printed all double excitations greater than 0.035293 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4349 % Double Excitation Contribution (+/-): 0.7206 % / 1.8444 % ||T1||/||T2|| : 6.1632 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 | | 0.319745 | | 1 3 | 2 1 | 24 | | 0.866577 | | 1 3 | 3 1 | 25 | | -0.272421 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.038493 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.040678 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.044991 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.046582 | | 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | 0.034139 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.033509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197418 Printed all double excitations greater than 0.032032 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= 0.387696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295415 8.038640 2 0.301358 8.200361 3 0.387713 10.550214 Converged root to diff. -0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.505418618939402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2945 % Double Excitation Contribution (+/-): 0.7393 % / 1.9662 % ||T1||/||T2|| : 5.9968 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 | | 0.829377 | | 1 3 | 2 1 | 24 | | -0.358378 | | 1 3 | 3 1 | 25 | | -0.254854 | | 3 1 | 1 4 | 16 | | -0.226583 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.039956 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.047043 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.046475 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.043763 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.037661 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.034225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.197276 Printed all double excitations greater than 0.032897 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8831 % Double Excitation Contribution (+/-): 0.9643 % / 2.1525 % ||T1||/||T2|| : 5.5753 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 | | 0.228399 | | 3 1 | 1 4 | 16 | | 0.868064 | | 3 1 | 2 4 | 17 | | 0.355838 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.046897 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.046195 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.046268 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.039008 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.046306 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.035512 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.042537 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.040156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.196858 Printed all double excitations greater than 0.035309 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4349 % Double Excitation Contribution (+/-): 0.7207 % / 1.8444 % ||T1||/||T2|| : 6.1632 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 | | 0.319760 | | 1 3 | 2 1 | 24 | | 0.866571 | | 1 3 | 3 1 | 25 | | -0.272426 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.038493 | | 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.040678 | | 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.044991 | | 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.046581 | | 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | 0.034138 | | 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.033509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197418 Printed all double excitations greater than 0.032032 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= 0.301358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295443 8.039425 2 0.301529 8.205021 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= 0.301529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295445 8.039460 2 0.301531 8.205063 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.591601332665675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3808 % Double Excitation Contribution (+/-): 0.7103 % / 1.9089 % ||T1||/||T2|| : 6.0975 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 | | 0.831425 | | 1 3 | 2 1 | 24 | | -0.359672 | | 1 3 | 3 1 | 25 | | -0.255396 | | 3 1 | 1 4 | 16 | | -0.219487 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.039501 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.046373 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.046071 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.043000 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.036831 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.033730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.197363 Printed all double excitations greater than 0.032368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9920 % Double Excitation Contribution (+/-): 0.9272 % / 2.0808 % ||T1||/||T2|| : 5.6784 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 | | 0.221871 | | 3 1 | 1 4 | 16 | | 0.870175 | | 3 1 | 2 4 | 17 | | 0.357281 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.045822 | | 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.045527 | | 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.045198 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.038331 | | 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.045640 | | 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.041407 | | 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.039469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.196969 Printed all double excitations greater than 0.034687 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.295445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295444 8.039449 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.597687528627375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3859 % Double Excitation Contribution (+/-): 0.7087 % / 1.9053 % ||T1||/||T2|| : 6.1036 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 | | 0.831455 | | 1 3 | 2 1 | 24 | | -0.359689 | | 1 3 | 3 1 | 25 | | -0.255366 | | 3 1 | 1 4 | 16 | | -0.219503 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.039461 | | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.046313 | | 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.046034 | | 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.042940 | | 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.036777 | | 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.033696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.197369 Printed all double excitations greater than 0.032336 ******************************************************************************* -------------------------- 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= 0.480394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3738030792 10.1716992079 2 0.3755091033 10.2181224843 3 0.4814343957 13.1004963140 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.519328785949611 @@ 4 2 -106.517622761882592 @@ 4 3 -106.411697469460137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3137 % Double Excitation Contribution : 7.6863 % ||T1||/||T2|| : 3.4656 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 | | 0.629112 | | 2 3 | 2 1 | 15 | | 0.239842 | | 3 2 | 1 1 | 9 | | 0.629112 | | 3 2 | 2 1 | 10 | | 0.239842 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.071665 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.071714 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.064246 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.061807 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.064246 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.061807 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.071665 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.071714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.192160 Printed all double excitations greater than 0.055448 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5289 % Double Excitation Contribution : 7.4711 % ||T1||/||T2|| : 3.5192 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 | | -0.630516 | | 2 3 | 2 1 | 15 | | -0.238478 | | 3 2 | 1 1 | 9 | | 0.630516 | | 3 2 | 2 1 | 10 | | 0.238478 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.070768 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.071308 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.064333 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.061896 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.064333 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.061896 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.070768 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.071308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.192384 Printed all double excitations greater than 0.054667 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6685 % Double Excitation Contribution : 7.3315 % ||T1||/||T2|| : 3.5552 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 | | -0.244649 | | 2 3 | 2 1 | 15 | | 0.629917 | | 3 2 | 1 1 | 9 | | -0.244651 | | 3 2 | 2 1 | 10 | | 0.629922 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.068198 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.057348 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.073075 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.067457 | | 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.068197 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.057347 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.073074 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.067456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.192529 Printed all double excitations greater than 0.054153 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= 0.481434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373803 10.171690 2 0.375509 10.218122 3 0.481433 13.100454 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.411699024768836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3135 % Double Excitation Contribution : 7.6865 % ||T1||/||T2|| : 3.4655 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 | | 0.629111 | | 2 3 | 2 1 | 15 | | 0.239842 | | 3 2 | 1 1 | 9 | | 0.629111 | | 3 2 | 2 1 | 10 | | 0.239842 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.071668 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.071715 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.064249 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.061809 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.064249 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.061809 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.071668 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.071715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.192160 Printed all double excitations greater than 0.055449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5289 % Double Excitation Contribution : 7.4711 % ||T1||/||T2|| : 3.5192 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 | | -0.630516 | | 2 3 | 2 1 | 15 | | -0.238478 | | 3 2 | 1 1 | 9 | | 0.630516 | | 3 2 | 2 1 | 10 | | 0.238478 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.070768 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.071308 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.064333 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.061896 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.064333 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.061896 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.070768 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.071308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.192384 Printed all double excitations greater than 0.054667 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6663 % Double Excitation Contribution : 7.3337 % ||T1||/||T2|| : 3.5547 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 | | -0.244644 | | 2 3 | 2 1 | 15 | | 0.629909 | | 3 2 | 1 1 | 9 | | -0.244646 | | 3 2 | 2 1 | 10 | | 0.629914 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.068209 | | 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.057354 | | 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.073083 | | 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.067461 | | 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.068208 | | 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.057354 | | 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.073083 | | 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.067460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.192527 Printed all double excitations greater than 0.054161 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= 0.375509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373895 10.174195 2 0.375586 10.220219 Converged root to diff. -0.000077 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.517545725633042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5620 % Double Excitation Contribution : 7.4380 % ||T1||/||T2|| : 3.5277 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 | | 0.629980 | | 2 3 | 2 1 | 15 | | 0.240093 | | 3 2 | 1 1 | 9 | | 0.629980 | | 3 2 | 2 1 | 10 | | 0.240093 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.070274 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.070818 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.062710 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.060828 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.062710 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.060828 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.070274 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.070818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.192418 Printed all double excitations greater than 0.054545 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7818 % Double Excitation Contribution : 7.2182 % ||T1||/||T2|| : 3.5852 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 | | -0.631356 | | 2 3 | 2 1 | 15 | | -0.238826 | | 3 2 | 1 1 | 9 | | 0.631356 | | 3 2 | 2 1 | 10 | | 0.238826 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.069332 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.070394 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.062765 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | -0.060899 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.062765 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.060899 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.069332 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | -0.070394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.192647 Printed all double excitations greater than 0.053733 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.373895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373899 10.174302 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.519233117909152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5658 % Double Excitation Contribution : 7.4342 % ||T1||/||T2|| : 3.5287 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 | | 0.629991 | | 2 3 | 2 1 | 15 | | 0.240108 | | 3 2 | 1 1 | 9 | | 0.629991 | | 3 2 | 2 1 | 10 | | 0.240108 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.070250 | | 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.070801 | | 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.062683 | | 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.060813 | | 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.062683 | | 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.060813 | | 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.070250 | | 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.070801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.192422 Printed all double excitations greater than 0.054531 ******************************************************************************* -------------------------- 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= 0.475351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3704590173 10.0807026545 2 0.3749381856 10.2025870238 3 0.4770375633 12.9808524184 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.522672847860321 @@ 4 2 -106.518193679568611 @@ 4 3 -106.416094301853803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4962 % Double Excitation Contribution (+/-): 0.6500 % / 1.8538 % ||T1||/||T2|| : 6.2401 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 | | 0.634751 | | 2 3 | 2 1 | 15 | | 0.267622 | | 3 2 | 1 1 | 9 | | 0.634750 | | 3 2 | 2 1 | 10 | | 0.267622 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.035437 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.035786 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.035437 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.035786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.197480 Printed all double excitations greater than 0.031647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3629 % Double Excitation Contribution (+/-): 0.6889 % / 1.9482 % ||T1||/||T2|| : 6.0763 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 | | 0.645136 | | 2 3 | 2 1 | 15 | | 0.248028 | | 3 2 | 1 1 | 9 | | -0.645134 | | 3 2 | 2 1 | 10 | | -0.248028 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.036703 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.036779 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.036703 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.036779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.197345 Printed all double excitations greater than 0.032478 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5407 % Double Excitation Contribution (+/-): 0.6678 % / 1.7915 % ||T1||/||T2|| : 6.2978 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 | | -0.274707 | | 2 3 | 2 1 | 15 | | 0.632278 | | 3 2 | 1 1 | 9 | | -0.275109 | | 3 2 | 2 1 | 10 | | 0.633292 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 1 8 1 3 | 14 32 | (-) 1728 | 0.032882 | | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.033200 | | 4 2 1 2 | 1 1 2 1 | 3 49 | (-) 2023 | 0.032823 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.033141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197525 Printed all double excitations greater than 0.031364 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= 0.477038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.370470 10.080997 2 0.374935 10.202493 3 0.477036 12.980810 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.416095844555457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4960 % Double Excitation Contribution (+/-): 0.6501 % / 1.8540 % ||T1||/||T2|| : 6.2398 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 | | 0.634959 | | 2 3 | 2 1 | 15 | | 0.267696 | | 3 2 | 1 1 | 9 | | 0.634548 | | 3 2 | 2 1 | 10 | | 0.267532 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.035427 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.035775 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.035453 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.035801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.197480 Printed all double excitations greater than 0.031648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3612 % Double Excitation Contribution (+/-): 0.6895 % / 1.9493 % ||T1||/||T2|| : 6.0742 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 | | 0.645125 | | 2 3 | 2 1 | 15 | | 0.248025 | | 3 2 | 1 1 | 9 | | -0.645128 | | 3 2 | 2 1 | 10 | | -0.248026 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.036715 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.036786 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.036715 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.036786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.197344 Printed all double excitations greater than 0.032489 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5393 % Double Excitation Contribution (+/-): 0.6683 % / 1.7925 % ||T1||/||T2|| : 6.2959 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 | | -0.274688 | | 2 3 | 2 1 | 15 | | 0.632269 | | 3 2 | 1 1 | 9 | | -0.275088 | | 3 2 | 2 1 | 10 | | 0.633305 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 1 8 1 3 | 14 32 | (-) 1728 | 0.032889 | | 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.033202 | | 4 2 1 2 | 1 1 2 1 | 3 49 | (-) 2023 | 0.032833 | | 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.033149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197524 Printed all double excitations greater than 0.031373 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= 0.374935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.370489 10.081515 2 0.375016 10.204717 Converged root to diff. -0.000082 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.518115403484458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5906 % Double Excitation Contribution (+/-): 0.6190 % / 1.7904 % ||T1||/||T2|| : 6.3642 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 | | 0.634970 | | 2 3 | 2 1 | 15 | | 0.267909 | | 3 2 | 1 1 | 9 | | 0.634963 | | 3 2 | 2 1 | 10 | | 0.267907 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.034716 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.035317 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.034716 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.035318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197576 Printed all double excitations greater than 0.031045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4614 % Double Excitation Contribution (+/-): 0.6559 % / 1.8827 % ||T1||/||T2|| : 6.1961 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 | | 0.645484 | | 2 3 | 2 1 | 15 | | 0.248080 | | 3 2 | 1 1 | 9 | | -0.645477 | | 3 2 | 2 1 | 10 | | -0.248078 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.035984 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | 0.036303 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.035985 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.036304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197445 Printed all double excitations greater than 0.031866 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.370489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.370499 10.081793 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.522632782404344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5944 % Double Excitation Contribution (+/-): 0.6178 % / 1.7878 % ||T1||/||T2|| : 6.3694 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 | | 0.634987 | | 2 3 | 2 1 | 15 | | 0.267916 | | 3 2 | 1 1 | 9 | | 0.634980 | | 3 2 | 2 1 | 10 | | 0.267913 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.034687 | | 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.035297 | | 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.034687 | | 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.035297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197580 Printed all double excitations greater than 0.031020 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.6795241783 Total MP2 energy: -106.8891917670 Total CC2 energy: -106.8929276777 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1888968 | 5.14014 | 41458.061 | 92.20 | | ^1A1 | 2 | 0.2795783 | 7.60771 | 61360.341 | 92.59 | | ^1A1 | 3 | 0.3428295 | 9.32887 | 75242.378 | 91.77 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1886704 | 5.13398 | 41408.361 | 97.09 | | ^3A1 | 2 | 0.2768131 | 7.53247 | 60753.463 | 97.12 | | ^3A1 | 3 | 0.3379325 | 9.19561 | 74167.620 | 97.57 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2655437 | 7.22581 | 58280.105 | 92.20 | | ^1B1 | 2 | 0.2720002 | 7.40150 | 59697.137 | 92.88 | | ^1B1 | 3 | 0.3620390 | 9.85158 | 79458.382 | 93.23 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2642665 | 7.19106 | 57999.799 | 97.04 | | ^3B1 | 2 | 0.2707391 | 7.36718 | 59420.357 | 97.57 | | ^3B1 | 3 | 0.3591005 | 9.77162 | 78813.448 | 97.53 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2655437 | 7.22581 | 58280.105 | 92.20 | | ^1B2 | 2 | 0.2720002 | 7.40150 | 59697.137 | 92.88 | | ^1B2 | 3 | 0.3620390 | 9.85158 | 79458.382 | 93.23 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2642665 | 7.19106 | 57999.799 | 97.04 | | ^3B2 | 2 | 0.2707391 | 7.36718 | 59420.357 | 97.57 | | ^3B2 | 3 | 0.3591005 | 9.77162 | 78813.448 | 97.53 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3462899 | 9.42303 | 76001.850 | 92.99 | | ^1A2 | 2 | 0.3477551 | 9.46290 | 76323.414 | 93.21 | | ^1A2 | 3 | 0.4584173 | 12.47417 | 100610.967 | 93.55 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3439886 | 9.36041 | 75496.775 | 97.57 | | ^3A2 | 2 | 0.3472772 | 9.44989 | 76218.527 | 97.44 | | ^3A2 | 3 | 0.4539198 | 12.35179 | 99623.890 | 97.79 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.7040308491 2 ^1A1 -106.6133493922 3 ^1A1 -106.5500981736 1 ^3A1 -106.7042573008 2 ^3A1 -106.6161145299 3 ^3A1 -106.5549951352 1 ^1B1 -106.6273839803 2 ^1B1 -106.6209275035 3 ^1B1 -106.5308886474 1 ^3B1 -106.6286611455 2 ^3B1 -106.6221886084 3 ^3B1 -106.5338271834 1 ^1B2 -106.6273839803 2 ^1B2 -106.6209275035 3 ^1B2 -106.5308886474 1 ^3B2 -106.6286611455 2 ^3B2 -106.6221886084 3 ^3B2 -106.5338271834 1 ^1A2 -106.5466377680 2 ^1A2 -106.5451726144 3 ^1A2 -106.4345103773 1 ^3A2 -106.5489390574 2 ^3A2 -106.5456505137 3 ^3A2 -106.4390078310 Total SCF energy: -106.6795241783 Total RSTAR energy: -106.8929276777 Total CCSD energy: -106.8896041105 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2281484 | 6.20823 | 50072.788 | 95.34 | | ^1A1 | 2 | 0.3202831 | 8.71535 | 70294.021 | 95.55 | | ^1A1 | 3 | 0.3727054 | 10.14183 | 81799.378 | 95.68 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2245318 | 6.10982 | 49279.037 | 98.36 | | ^3A1 | 2 | 0.3139103 | 8.54193 | 68895.350 | 98.43 | | ^3A1 | 3 | 0.3606544 | 9.81391 | 79154.492 | 98.74 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2978842 | 8.10584 | 65378.024 | 95.37 | | ^1B1 | 2 | 0.3046799 | 8.29076 | 66869.502 | 95.39 | | ^1B1 | 3 | 0.3890419 | 10.58637 | 85384.823 | 95.63 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2938384 | 7.99575 | 64490.074 | 98.54 | | ^3B1 | 2 | 0.3020361 | 8.21882 | 66289.258 | 98.43 | | ^3B1 | 3 | 0.3853845 | 10.48685 | 84582.117 | 98.58 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2978842 | 8.10584 | 65378.024 | 95.37 | | ^1B2 | 2 | 0.3046799 | 8.29076 | 66869.502 | 95.39 | | ^1B2 | 3 | 0.3890419 | 10.58637 | 85384.823 | 95.63 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2938384 | 7.99575 | 64490.074 | 98.54 | | ^3B2 | 2 | 0.3020361 | 8.21882 | 66289.258 | 98.43 | | ^3B2 | 3 | 0.3853845 | 10.48685 | 84582.117 | 98.58 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3727050 | 10.14182 | 81799.286 | 95.43 | | ^1A2 | 2 | 0.3742574 | 10.18406 | 82140.011 | 95.67 | | ^1A2 | 3 | 0.4803944 | 13.07220 | 105434.373 | 95.46 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3685173 | 10.02786 | 80880.189 | 98.64 | | ^3A2 | 2 | 0.3735669 | 10.16527 | 81988.462 | 98.55 | | ^3A2 | 3 | 0.4753514 | 12.93497 | 104327.562 | 98.62 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.6614556975 2 ^1A1 -106.5693209814 3 ^1A1 -106.5168987192 1 ^3A1 -106.6650722953 2 ^3A1 -106.5756937941 3 ^3A1 -106.5289497045 1 ^1B1 -106.5917199145 2 ^1B1 -106.5849242397 3 ^1B1 -106.5005622281 1 ^3B1 -106.5957657124 2 ^3B1 -106.5875680231 3 ^3B1 -106.5042196238 1 ^1B2 -106.5917199145 2 ^1B2 -106.5849242397 3 ^1B2 -106.5005622281 1 ^3B2 -106.5957657124 2 ^3B2 -106.5875680231 3 ^3B2 -106.5042196238 1 ^1A2 -106.5168991370 2 ^1A2 -106.5153466774 3 ^1A2 -106.4092097560 1 ^3A2 -106.5210868510 2 ^3A2 -106.5160371892 3 ^3A2 -106.4142527556 Total SCF energy: -106.6795241783 Total RSTAR energy: -106.8896041105 Total CC3 energy: -106.8931318652 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2254689 | 6.13532 | 49484.708 | 91.37 | | ^1A1 | 2 | 0.3189727 | 8.67969 | 70006.423 | 91.87 | | ^1A1 | 3 | 0.3738964 | 10.17424 | 82060.775 | 93.02 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2233539 | 6.07777 | 49020.521 | 96.77 | | ^3A1 | 2 | 0.3142654 | 8.55160 | 68973.284 | 96.91 | | ^3A1 | 3 | 0.3634934 | 9.89116 | 79777.590 | 97.79 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2983996 | 8.11987 | 65491.152 | 92.26 | | ^1B1 | 2 | 0.3033812 | 8.25542 | 66584.474 | 91.65 | | ^1B1 | 3 | 0.3909879 | 10.63932 | 85811.923 | 92.68 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2954443 | 8.03945 | 64842.536 | 97.39 | | ^3B1 | 2 | 0.3015305 | 8.20506 | 66178.302 | 96.99 | | ^3B1 | 3 | 0.3877132 | 10.55021 | 85093.221 | 97.43 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2983996 | 8.11987 | 65491.152 | 92.26 | | ^1B2 | 2 | 0.3033812 | 8.25542 | 66584.474 | 91.65 | | ^1B2 | 3 | 0.3909879 | 10.63932 | 85811.923 | 92.68 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2954443 | 8.03945 | 64842.536 | 97.39 | | ^3B2 | 2 | 0.3015305 | 8.20506 | 66178.302 | 96.99 | | ^3B2 | 3 | 0.3877132 | 10.55021 | 85093.221 | 97.43 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3738987 | 10.17430 | 82061.289 | 92.57 | | ^1A2 | 2 | 0.3755861 | 10.22022 | 82431.629 | 92.78 | | ^1A2 | 3 | 0.4814328 | 13.10045 | 105662.294 | 92.67 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3704991 | 10.08179 | 81315.149 | 97.59 | | ^3A2 | 2 | 0.3750165 | 10.20472 | 82306.599 | 97.46 | | ^3A2 | 3 | 0.4770360 | 12.98081 | 104697.304 | 97.54 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.6676629431 2 ^1A1 -106.5741591297 3 ^1A1 -106.5192354582 1 ^3A1 -106.6697779371 2 ^3A1 -106.5788664586 3 ^3A1 -106.5296384155 1 ^1B1 -106.5947322188 2 ^1B1 -106.5897506775 3 ^1B1 -106.5021439733 1 ^3B1 -106.5976875286 2 ^3B1 -106.5916013327 3 ^3B1 -106.5054186189 1 ^1B2 -106.5947322188 2 ^1B2 -106.5897506775 3 ^1B2 -106.5021439733 1 ^3B2 -106.5976875286 2 ^3B2 -106.5916013327 3 ^3B2 -106.5054186189 1 ^1A2 -106.5192331179 2 ^1A2 -106.5175457256 3 ^1A2 -106.4116990248 1 ^3A2 -106.5226327824 2 ^3A2 -106.5181154035 3 ^3A2 -106.4160958446 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1097.812 150.930 Date and time (Linux) : Wed Oct 9 16:42:06 2019 Host name : nazare076.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 18 minutes 18 seconds Total wall time used in DALTON: 2 minutes 31 seconds Date and time (Linux) : Wed Oct 9 16:42:06 2019 Host name : nazare076.cluster