************************************************************************ *************** 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 16:51:30 2019 Host name : nazare020.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ 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-pVTZ 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 3.000 ******************************************************************* *********** 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-pVTZ" 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-pVTZ" 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 0.80909068 Isotope 1 3 : 0.00000000 0.00000000 -2.19090932 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-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f] F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 12.0000 95 70 ---------------------------------------------------------------------- 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 -2.1909093222 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8090906778 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 : 1.587532 0.000000 Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.587532 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 12.913317 0.000000 1.000000 0.000000 IC 12.913317 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 39136.27 MHz ( 1.305445 cm-1) @ Nuclear repulsion energy : 9.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li pz 7 6 Li pz 10 7 Li pz 13 8 Li dxx 14 9 Li dyy 17 10 Li dzz 19 11 Li dxx 20 12 Li dyy 23 13 Li dzz 25 14 Li fxxz 28 15 Li fyyz 33 16 Li fzzz 35 17 F s 36 18 F s 37 19 F s 38 20 F s 39 21 F pz 42 22 F pz 45 23 F pz 48 24 F dxx 49 25 F dyy 52 26 F dzz 54 27 F dxx 55 28 F dyy 58 29 F dzz 60 30 F fxxz 63 31 F fyyz 68 32 F fzzz 70 Symmetry B1 ( 2) 33 Li px 5 34 Li px 8 35 Li px 11 36 Li dxz 16 37 Li dxz 22 38 Li fxxx 26 39 Li fxyy 29 40 Li fxzz 31 41 F px 40 42 F px 43 43 F px 46 44 F dxz 51 45 F dxz 57 46 F fxxx 61 47 F fxyy 64 48 F fxzz 66 Symmetry B2 ( 3) 49 Li py 6 50 Li py 9 51 Li py 12 52 Li dyz 18 53 Li dyz 24 54 Li fxxy 27 55 Li fyyy 32 56 Li fyzz 34 57 F py 41 58 F py 44 59 F py 47 60 F dyz 53 61 F dyz 59 62 F fxxy 62 63 F fyyy 67 64 F fyzz 69 Symmetry A2 ( 4) 65 Li dxy 15 66 Li dxy 21 67 Li fxyz 30 68 F dxy 50 69 F dxy 56 70 F fxyz 65 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 0.70908813 1.80232214 6.01189955 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 1.06 seconds Total CPU time used in HERMIT: 1.10 seconds Total wall time used in HERMIT: 0.18 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 -26.383097 -2.496950 -1.598498 -0.721150 -0.182008 -0.107498 Huckel EWMO eigenvalues for symmetry : 2 -0.735913 -0.124087 Huckel EWMO eigenvalues for symmetry : 3 -0.735913 -0.124087 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:51:30 2019 Host name : nazare020.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 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** 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 ) CPU time used in FORMSUP is 0.35 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -106.875861744 1.71D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.975166 @ MULPOP Li 0.88; F -0.88; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.955444531 9.15D-01 -7.96D-02 4 1 1 0 Virial theorem: -V/T = 2.015545 @ MULPOP Li 0.51; F -0.51; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -106.980093311 9.08D-02 -2.46D-02 4 1 1 0 Virial theorem: -V/T = 2.001611 @ MULPOP Li 0.55; F -0.55; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.980920062 2.24D-02 -8.27D-04 4 1 1 0 Virial theorem: -V/T = 2.000375 @ MULPOP Li 0.56; F -0.56; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.980988004 3.63D-03 -6.79D-05 4 1 1 0 Virial theorem: -V/T = 2.000550 @ MULPOP Li 0.56; F -0.56; ----------------------------------------------------------------------------- @ 6 -106.980991572 6.18D-04 -3.57D-06 4 1 1 0 Virial theorem: -V/T = 2.000567 @ MULPOP Li 0.56; F -0.56; ----------------------------------------------------------------------------- @ 7 -106.980991677 1.13D-04 -1.05D-07 4 1 1 0 Virial theorem: -V/T = 2.000567 @ MULPOP Li 0.56; F -0.56; ----------------------------------------------------------------------------- @ 8 -106.980991679 2.66D-05 -2.07D-09 4 1 1 0 Virial theorem: -V/T = 2.000568 @ MULPOP Li 0.56; F -0.56; ----------------------------------------------------------------------------- @ 9 -106.980991679 4.40D-06 -1.23D-10 4 1 1 0 Virial theorem: -V/T = 2.000568 @ MULPOP Li 0.56; F -0.56; ----------------------------------------------------------------------------- @ 10 -106.980991679 9.77D-07 -3.62D-12 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.980991678850 9.77D-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 -26.10982826 -2.43715531 -1.37415850 -0.49492262 -0.00500457 0.06272965 0.10412788 0.18463262 0.22787306 0.31407462 0.37581421 0.53109464 0.72086287 0.75626388 0.77191781 0.92712604 1.08235713 1.30787272 1.39100133 2.06167341 2.51566990 3.03758964 4.01372264 4.48784166 2 B1 -0.47101906 0.03756378 0.12996876 0.27573872 0.37539191 0.71877110 0.75355585 0.91819815 0.95436867 1.24983156 2.74487800 4.32203326 7.55643697 7.56122319 9.17610439 9.40872508 3 B2 -0.47101906 0.03756378 0.12996876 0.27573872 0.37539191 0.71877110 0.75355585 0.91819815 0.95436867 1.24983156 2.74487800 4.32203326 7.55643697 7.56122319 9.17610439 9.40872508 4 A2 0.22787306 0.72086287 0.77191781 2.51566990 7.56241634 9.09162454 E(LUMO) : -0.00500457 au (symmetry 1) - E(HOMO) : -0.47101906 au (symmetry 2) ------------------------------------------ gap : 0.46601449 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.586 0.077 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.980991678850 @ Nuclear repulsion: 9.000000000000 @ Electronic energy: -115.980991678850 @ Final gradient norm: 0.000000976923 Date and time (Linux) : Wed Oct 9 16:51:30 2019 Host name : nazare020.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 0.0001 0.9964 0.0381 0.0134 -0.0280 -0.0007 0.0631 2 Li :s 0.0004 -0.0026 -0.1595 -0.5085 0.3035 0.3101 0.8846 3 Li :s 0.0018 -0.0157 0.0168 0.0761 -0.4359 -0.0846 1.2432 4 Li :s -0.0002 0.0008 0.0791 0.2780 1.0316 0.2459 -2.8713 5 Li :pz 0.0048 -0.1358 -0.1915 -0.6369 -0.2812 0.1918 -0.4951 6 Li :pz -0.0026 0.0734 0.0884 0.3547 0.0095 -0.9806 -0.3829 7 Li :pz -0.0018 0.0517 0.0751 0.2542 -0.2967 1.2611 0.4917 8 Li :dxx -0.0002 0.0029 0.0092 0.0233 0.0215 -0.0149 -0.0646 9 Li :dyy -0.0002 0.0029 0.0092 0.0233 0.0215 -0.0149 -0.0646 10 Li :dzz 0.0006 -0.0110 -0.0075 -0.0227 0.0230 0.0409 -0.1003 11 Li :dxx -0.0003 0.0014 0.0071 0.0101 -0.0659 0.0438 0.2303 12 Li :dyy -0.0003 0.0014 0.0071 0.0101 -0.0659 0.0438 0.2303 13 Li :dzz -0.0001 0.0031 0.0043 0.0446 -0.0277 -0.1157 0.4409 14 Li :fxxz 0.0000 0.0027 0.0039 0.0081 -0.0029 0.0308 0.0078 15 Li :fyyz 0.0000 0.0027 0.0039 0.0081 -0.0029 0.0308 0.0078 16 Li :fzzz 0.0003 -0.0012 -0.0010 0.0005 0.0000 0.0317 0.0124 17 F :s 0.9947 -0.0010 0.0097 0.0026 -0.0006 0.0013 -0.0007 18 F :s -0.0183 0.0199 -0.9366 0.0727 -0.0255 -0.0529 0.0202 19 F :s 0.0069 -0.0049 -0.0033 -0.0092 0.0022 -0.0111 0.0105 20 F :s -0.0029 0.0469 0.0027 0.1053 -0.0298 -0.0030 -0.0441 21 F :pz -0.0006 -0.0121 0.0210 0.9141 0.0271 -0.0014 0.0308 22 F :pz -0.0002 -0.0017 0.0175 0.0047 -0.0020 -0.0113 -0.0074 23 F :pz 0.0014 -0.0137 -0.0079 0.0204 0.0090 0.0464 -0.0331 29 F :dzz 0.0029 -0.0019 -0.0066 -0.0151 0.0011 -0.0073 0.0093 Orbital 8 9 10 11 12 13 14 1 Li :s -0.0677 0.0000 -0.0376 -0.1359 0.1275 0.0000 0.0053 2 Li :s -0.7684 0.0000 0.1915 0.1988 -0.1886 0.0000 0.2120 3 Li :s -0.5358 -0.0000 -0.0161 -0.4472 -0.4734 -0.0000 -0.4186 4 Li :s 1.5280 -0.0000 -0.1263 1.7950 -0.8720 0.0000 0.1218 5 Li :pz 0.8901 -0.0000 -1.6719 -1.6537 -3.2394 -0.0000 -1.3450 6 Li :pz -1.9505 0.0000 2.8149 1.4885 3.1057 0.0000 0.1764 7 Li :pz 0.4474 0.0000 -0.0127 0.4160 0.8142 0.0000 0.6824 8 Li :dxx 0.0682 0.1192 0.1307 0.1362 -0.3188 -0.6060 -0.0749 9 Li :dyy 0.0682 -0.1192 0.1307 0.1362 -0.3188 0.6060 -0.0749 10 Li :dzz 0.0617 -0.0000 -0.2007 0.4375 -0.0335 -0.0000 0.0190 11 Li :dxx -0.3823 -0.5803 -0.2796 -0.5242 0.5870 0.3927 0.0935 12 Li :dyy -0.3823 0.5803 -0.2796 -0.5242 0.5870 -0.3927 0.0935 13 Li :dzz 0.2077 -0.0000 0.7095 -0.9205 0.1684 -0.0000 -0.4175 14 Li :fxxz 0.0776 0.0249 -0.0742 -0.1066 -0.1554 0.2808 0.4693 15 Li :fyyz 0.0776 -0.0249 -0.0742 -0.1066 -0.1554 -0.2808 0.4693 16 Li :fzzz 0.0962 -0.0000 -0.1380 -0.0657 -0.2638 -0.0000 -0.3061 17 F :s 0.0020 -0.0000 -0.0208 0.0103 -0.0093 -0.0000 -0.0393 18 F :s 0.0860 -0.0000 -0.2515 0.1353 0.1241 -0.0000 -0.1463 19 F :s 0.0340 -0.0000 0.1108 -0.0317 -0.0687 -0.0000 -0.0360 20 F :s -0.3014 0.0000 -0.5885 0.1427 1.0973 0.0000 1.5224 21 F :pz -0.0923 0.0000 -0.1253 -0.0132 -0.2948 0.0000 0.2329 22 F :pz -0.0514 -0.0000 0.1275 -0.0187 0.1679 -0.0000 0.0134 23 F :pz 0.0520 -0.0000 -0.3552 0.2126 -0.4025 -0.0000 -0.2174 24 F :dxx 0.0035 -0.0004 0.0124 -0.0047 -0.0056 0.0014 0.0006 25 F :dyy 0.0035 0.0004 0.0124 -0.0047 -0.0056 -0.0014 0.0006 26 F :dzz 0.0021 0.0000 0.0112 -0.0019 -0.0035 0.0000 0.0007 27 F :dxx 0.0204 -0.0031 0.0821 -0.0197 -0.0505 -0.0031 -0.0320 28 F :dyy 0.0204 0.0031 0.0821 -0.0197 -0.0505 0.0031 -0.0320 29 F :dzz 0.0347 -0.0000 0.0822 -0.0326 -0.0719 -0.0000 -0.0408 30 F :fxxz 0.0043 0.0003 -0.0090 0.0011 -0.0124 0.0005 -0.0014 31 F :fyyz 0.0043 -0.0003 -0.0090 0.0011 -0.0124 -0.0005 -0.0014 32 F :fzzz 0.0033 0.0000 -0.0086 0.0011 -0.0117 0.0000 -0.0009 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.2513 -0.2758 0.2134 0.0028 3.6962 0.2724 -0.0000 2 Li :px 0.0742 0.4974 1.6239 0.7639 -3.9846 -0.2588 0.0000 3 Li :px 0.1008 -1.0748 -1.1673 -0.2906 -0.6977 -0.0723 -0.0000 4 Li :dxz -0.0206 -0.0208 0.0271 -0.2418 -0.1799 1.0913 0.0000 5 Li :dxz -0.0374 0.1443 -0.3508 1.1867 0.2101 -0.7792 -0.0000 6 Li :fxxx 0.0032 -0.0179 -0.0563 -0.0231 0.1964 0.1095 0.2041 7 Li :fxyy 0.0032 -0.0179 -0.0563 -0.0231 0.1964 0.1095 -0.6124 8 Li :fxzz -0.0076 -0.0131 -0.0587 -0.0565 0.1872 -0.4288 0.0000 9 F :px -0.9120 0.0685 -0.1066 -0.2871 -0.1167 -0.0271 0.0000 10 F :px 0.0041 0.0081 0.0019 0.1750 0.0235 0.0249 -0.0000 11 F :px -0.0527 -0.0005 -0.0094 -0.2388 -0.0755 0.1504 -0.0000 13 F :dxz 0.0111 -0.0009 -0.0017 -0.0096 -0.0133 -0.0303 0.0000 14 F :fxxx -0.0005 -0.0006 -0.0001 -0.0131 -0.0020 -0.0024 0.0001 15 F :fxyy -0.0005 -0.0006 -0.0001 -0.0131 -0.0020 -0.0024 -0.0003 16 F :fxzz -0.0014 -0.0006 -0.0003 -0.0129 -0.0007 -0.0021 -0.0000 Orbital 8 9 10 11 1 Li :px -3.4514 4.7300 -0.8907 1.4232 2 Li :px 1.1585 -1.1486 0.2737 -0.8048 3 Li :px 1.5106 -2.1936 0.3908 -0.5266 4 Li :dxz -0.9914 -0.6039 -0.4733 0.7066 5 Li :dxz 0.2111 0.0779 -0.4672 -0.0882 6 Li :fxxx 0.3185 -0.3177 0.0370 -0.0494 7 Li :fxyy 0.3185 -0.3177 0.0370 -0.0494 8 Li :fxzz -0.4789 -0.7899 -0.4591 0.3278 9 F :px 0.2743 0.1514 -0.2080 0.2402 10 F :px 0.0494 0.0168 -1.5445 -0.1040 11 F :px 0.6563 0.5116 2.4199 -0.9437 12 F :dxz 0.0170 0.0096 0.0081 -0.0048 13 F :dxz -0.0229 -0.0380 0.0450 1.1062 14 F :fxxx -0.0049 -0.0025 0.1045 0.0139 15 F :fxyy -0.0049 -0.0025 0.1045 0.0139 16 F :fxzz -0.0038 -0.0003 0.1047 0.0114 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.2513 -0.2758 0.2134 0.0028 3.6962 0.2724 0.0000 2 Li :py 0.0742 0.4974 1.6239 0.7639 -3.9846 -0.2588 0.0000 3 Li :py 0.1008 -1.0748 -1.1673 -0.2906 -0.6977 -0.0723 -0.0000 4 Li :dyz -0.0206 -0.0208 0.0271 -0.2418 -0.1799 1.0913 0.0000 5 Li :dyz -0.0374 0.1443 -0.3508 1.1867 0.2101 -0.7792 -0.0000 6 Li :fxxy 0.0032 -0.0179 -0.0563 -0.0231 0.1964 0.1095 -0.6124 7 Li :fyyy 0.0032 -0.0179 -0.0563 -0.0231 0.1964 0.1095 0.2041 8 Li :fyzz -0.0076 -0.0131 -0.0587 -0.0565 0.1872 -0.4288 -0.0000 9 F :py -0.9120 0.0685 -0.1066 -0.2871 -0.1167 -0.0271 0.0000 10 F :py 0.0041 0.0081 0.0019 0.1750 0.0235 0.0249 -0.0000 11 F :py -0.0527 -0.0005 -0.0094 -0.2388 -0.0755 0.1504 -0.0000 13 F :dyz 0.0111 -0.0009 -0.0017 -0.0096 -0.0133 -0.0303 0.0000 14 F :fxxy -0.0005 -0.0006 -0.0001 -0.0131 -0.0020 -0.0024 -0.0003 15 F :fyyy -0.0005 -0.0006 -0.0001 -0.0131 -0.0020 -0.0024 0.0001 16 F :fyzz -0.0014 -0.0006 -0.0003 -0.0129 -0.0007 -0.0021 -0.0000 Orbital 8 9 10 11 1 Li :py -3.4514 4.7300 -0.8907 1.4232 2 Li :py 1.1585 -1.1486 0.2737 -0.8048 3 Li :py 1.5106 -2.1936 0.3908 -0.5266 4 Li :dyz -0.9914 -0.6039 -0.4733 0.7066 5 Li :dyz 0.2111 0.0779 -0.4672 -0.0882 6 Li :fxxy 0.3185 -0.3177 0.0370 -0.0494 7 Li :fyyy 0.3185 -0.3177 0.0370 -0.0494 8 Li :fyzz -0.4789 -0.7899 -0.4591 0.3278 9 F :py 0.2743 0.1514 -0.2080 0.2402 10 F :py 0.0494 0.0168 -1.5445 -0.1040 11 F :py 0.6563 0.5116 2.4199 -0.9437 12 F :dyz 0.0170 0.0096 0.0081 -0.0048 13 F :dyz -0.0229 -0.0380 0.0450 1.1062 14 F :fxxy -0.0049 -0.0025 0.1045 0.0139 15 F :fyyy -0.0049 -0.0025 0.1045 0.0139 16 F :fyzz -0.0038 -0.0003 0.1047 0.0114 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.2384 1.2119 0.8061 -0.1300 0.0394 0.0442 2 Li :dxy 1.1607 -0.7854 -0.4641 0.0165 -0.0219 -0.0028 3 Li :fxyz -0.0498 -0.5616 0.8235 -0.2290 0.0335 0.0814 4 F :dxy 0.0008 -0.0028 0.0080 -0.0110 -0.0215 1.1640 5 F :dxy 0.0061 0.0061 0.0141 1.0338 0.0021 -0.6020 6 F :fxyz -0.0006 -0.0011 0.0003 -0.0010 1.0007 0.0225 Total CPU time used in SIRIUS : 0.66 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 16:51:30 2019 Host name : nazare020.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 : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster MP2 energy : -107.2936209625420787 Iter. 1: Coupled cluster CC2 energy : -107.2934281452741629 Iter. 2: Coupled cluster CC2 energy : -107.2969360725299310 Iter. 3: Coupled cluster CC2 energy : -107.2982766984418674 Iter. 4: Coupled cluster CC2 energy : -107.2981592743330168 Iter. 5: Coupled cluster CC2 energy : -107.2981329993469899 Iter. 6: Coupled cluster CC2 energy : -107.2981753412767176 Iter. 7: Coupled cluster CC2 energy : -107.2981806780274496 Iter. 8: Coupled cluster CC2 energy : -107.2981784980224944 Iter. 9: Coupled cluster CC2 energy : -107.2981785456672128 Iter. 10: Coupled cluster CC2 energy : -107.2981783915665801 Iter. 11: Coupled cluster CC2 energy : -107.2981783442605490 Iter. 12: Coupled cluster CC2 energy : -107.2981783428099760 CC2 energy converged to within 0.10D-07 is -107.298178342810 Final 2-norm of the CC vector function: 3.18103909D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9809916788 Total MP2 energy: -107.2936209625 Total CC2 energy: -107.2981783428 +--------------------------------------------+ ! 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: 20710 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no.128 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2128777553 5.7926983891 2 0.2654034705 7.2219958063 3 0.2707643962 7.3678740142 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.085300587513856 @@ 1 2 -107.032774872316551 @@ 1 3 -107.027413946652203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8196 % Double Excitation Contribution : 8.1804 % ||T1||/||T2|| : 3.3503 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 | 85 | | 0.870523 | | 1 1 | 2 4 | 86 | | 0.305215 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | -0.060560 | | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.068962 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.062122 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.086400 | | 2 1 2 1 | 9 1 1 4 | 121 85 | 7345 | 0.060114 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.062122 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.086400 | | 3 1 3 1 | 9 1 1 4 | 136 85 | 9265 | 0.060114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.191645 Printed all double excitations greater than 0.057203 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2351 % Double Excitation Contribution : 7.7649 % ||T1||/||T2|| : 3.4465 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 | 113 | | 0.600485 | | 2 2 | 2 1 | 114 | | -0.291660 | | 3 3 | 1 1 | 128 | | -0.600485 | | 3 3 | 2 1 | 129 | | 0.291660 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.064994 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.072281 | | 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | 0.056900 | | 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | -0.056900 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.064994 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.072281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.192078 Printed all double excitations greater than 0.055731 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.3679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0120 % Double Excitation Contribution : 8.9880 % ||T1||/||T2|| : 3.1821 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 | 113 | | 0.619366 | | 2 2 | 2 1 | 114 | | -0.254609 | | 3 3 | 1 1 | 128 | | 0.619366 | | 3 3 | 2 1 | 129 | | -0.254609 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.065151 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.073315 | | 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.072747 | | 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | 0.062972 | | 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | 0.062972 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.065151 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.073315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.190800 Printed all double excitations greater than 0.059960 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no.128 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2118263633 5.7640885589 2 0.2608084069 7.0969577661 3 0.2642292764 7.1900443587 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.086351979461327 @@ 1 2 -107.037369935883703 @@ 1 3 -107.033949066446041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7517 % Double Excitation Contribution (+/-): 1.1877 % / 2.0606 % ||T1||/||T2|| : 5.4576 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 | 85 | | 0.886896 | | 1 1 | 2 4 | 86 | | 0.319199 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.040181 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.043938 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.040181 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.043938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.196725 Printed all double excitations greater than 0.036046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3347 % Double Excitation Contribution (+/-): 1.0950 % / 1.5703 % ||T1||/||T2|| : 6.0431 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 | 113 | | 0.598696 | | 2 2 | 2 1 | 114 | | -0.315681 | | 3 3 | 1 1 | 128 | | 0.598696 | | 3 3 | 2 1 | 129 | | -0.315681 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (+) 6390 | 0.007371 | | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.008200 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.006559 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | -0.008859 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.011590 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.008054 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.015596 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.016229 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.007249 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.007827 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.010170 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.011042 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.018003 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.018727 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.009597 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.009948 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.012193 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.012762 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.008421 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.009157 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.014442 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.015384 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (+) 6539 | 0.006600 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | -0.007038 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.011881 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.012828 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.006798 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (+) 8190 | 0.007371 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.008200 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006559 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | -0.008859 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.011590 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.008054 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.015596 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.016229 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.007249 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.007827 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.010170 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.011042 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.018003 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.018727 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.009597 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.009948 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.012193 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.012762 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.008421 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.009157 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.014442 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.015384 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (+) 8354 | 0.006600 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | -0.007038 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.011881 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.012828 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.006798 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.014363 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.031689 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.012793 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.015473 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.007571 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.024098 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.012859 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.008523 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.011561 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.031450 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.025568 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.012433 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.028603 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.027530 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.012067 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.011027 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011812 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.013410 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.006773 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.018823 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.021122 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.025568 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.012433 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.018248 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.014034 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.011135 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.008096 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.007381 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.008257 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.010038 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.028603 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.027530 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.014034 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.011135 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.006875 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.012067 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.011027 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.008096 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011812 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.013410 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.007381 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.006773 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.018823 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.021122 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.008257 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.010038 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.014363 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.031689 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.012793 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.015473 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.007571 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.024098 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.012859 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.008523 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.011561 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007135 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007135 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007135 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.197317 Printed all double excitations greater than 0.006530 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1850 % Double Excitation Contribution (+/-): 0.8303 % / 1.9847 % ||T1||/||T2|| : 5.8757 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 | 113 | | -0.610466 | | 2 2 | 2 1 | 114 | | 0.304760 | | 3 3 | 1 1 | 128 | | 0.610466 | | 3 3 | 2 1 | 129 | | -0.304760 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.035209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.197165 Printed all double excitations greater than 0.033556 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 62 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2010239917 5.4701410728 2 0.2782555727 7.5717192970 3 0.2845498847 7.7429962397 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.097154351138954 @@ 2 2 -107.019922770119734 @@ 2 3 -107.013628458102872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6607 % Double Excitation Contribution : 8.3393 % ||T1||/||T2|| : 3.3153 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 | 61 | | 0.868527 | | 1 2 | 2 1 | 62 | | 0.309523 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | -0.058269 | | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.062225 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.084915 | | 2 1 1 1 | 8 9 1 4 | 8 93 | 8656 | 0.059443 | | 1 1 2 1 | 19 8 1 4 | 79 92 | 8633 | -0.060260 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.074251 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.097726 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.067705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.191479 Printed all double excitations greater than 0.057756 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9859 % Double Excitation Contribution : 8.0141 % ||T1||/||T2|| : 3.3879 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 | 46 | | 0.845613 | | 2 1 | 2 4 | 47 | | -0.417357 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.060108 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.086823 | | 2 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.059377 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.057449 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.085153 | | 2 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.059299 | | 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | -0.063738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.191819 Printed all double excitations greater than 0.056618 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0785 % Double Excitation Contribution : 7.9215 % ||T1||/||T2|| : 3.4094 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 | 61 | | -0.252438 | | 1 2 | 2 1 | 62 | | 0.797153 | | 1 2 | 3 1 | 63 | | -0.387483 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.058682 | | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | 0.093384 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.065170 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | 0.078828 | | 2 1 1 1 | 11 10 4 4 | 56 94 | 8798 | 0.057497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.191915 Printed all double excitations greater than 0.056290 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 62 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2005964638 5.4585074465 2 0.2772980049 7.5456625517 3 0.2820119936 7.6739367106 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.097581879051589 @@ 2 2 -107.020880337919138 @@ 2 3 -107.016166349176217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9468 % Double Excitation Contribution (+/-): 0.9736 % / 2.0796 % ||T1||/||T2|| : 5.6349 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 | 61 | | 0.887248 | | 1 2 | 2 1 | 62 | | 0.328017 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | 0.039859 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.043321 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.049121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.196923 Printed all double excitations greater than 0.034947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9346 % Double Excitation Contribution (+/-): 1.0520 % / 2.0133 % ||T1||/||T2|| : 5.6234 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 | 46 | | 0.860319 | | 2 1 | 2 4 | 47 | | -0.435918 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | 0.038636 | | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.043603 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.039694 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.043225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.196911 Printed all double excitations greater than 0.035016 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0818 % Double Excitation Contribution (+/-): 0.9332 % / 1.9850 % ||T1||/||T2|| : 5.7679 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 | 61 | | -0.274590 | | 1 2 | 2 1 | 62 | | 0.800378 | | 1 2 | 3 1 | 63 | | -0.398559 | | 1 2 | 4 1 | 64 | | -0.205705 | | 1 2 | 6 1 | 66 | | 0.199061 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | -0.043335 | | 2 1 1 1 | 5 10 4 4 | 50 94 | (+) 8792 | 0.034897 | | 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | -0.039369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197060 Printed all double excitations greater than 0.034165 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 67 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 68 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2010239917 5.4701410728 2 0.2782555727 7.5717192970 3 0.2845498847 7.7429962397 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.097154351138954 @@ 3 2 -107.019922770119734 @@ 3 3 -107.013628458102872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6607 % Double Excitation Contribution : 8.3393 % ||T1||/||T2|| : 3.3153 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 | 67 | | 0.868527 | | 1 3 | 2 1 | 68 | | 0.309523 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 18 1 4 | 6 102 | 9500 | -0.060260 | | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.074251 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.097726 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.067705 | | 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | -0.058269 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.062225 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.084915 | | 1 1 3 1 | 27 17 1 4 | 93 101 | 9493 | 0.059443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.191479 Printed all double excitations greater than 0.057756 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9859 % Double Excitation Contribution : 8.0141 % ||T1||/||T2|| : 3.3879 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 | 46 | | 0.845613 | | 3 1 | 2 4 | 47 | | -0.417357 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.057449 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.085153 | | 3 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.059299 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.060108 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.086823 | | 3 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.059377 | | 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | -0.063738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.191819 Printed all double excitations greater than 0.056618 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.7430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0785 % Double Excitation Contribution : 7.9215 % ||T1||/||T2|| : 3.4094 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 | 67 | | -0.252438 | | 1 3 | 2 1 | 68 | | 0.797153 | | 1 3 | 3 1 | 69 | | -0.387483 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | 0.078828 | | 3 1 1 1 | 2 19 4 4 | 47 103 | 9635 | 0.057497 | | 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.058682 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | 0.093384 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.065170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.191915 Printed all double excitations greater than 0.056290 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 67 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 68 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2005964638 5.4585074465 2 0.2772980049 7.5456625517 3 0.2820119936 7.6739367106 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.097581879051589 @@ 3 2 -107.020880337919138 @@ 3 3 -107.016166349176203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9468 % Double Excitation Contribution (+/-): 0.9736 % / 2.0796 % ||T1||/||T2|| : 5.6349 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 | 67 | | 0.887248 | | 1 3 | 2 1 | 68 | | 0.328017 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.049121 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.043321 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | -0.039859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.196923 Printed all double excitations greater than 0.034947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9346 % Double Excitation Contribution (+/-): 1.0520 % / 2.0133 % ||T1||/||T2|| : 5.6234 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 | 46 | | 0.860319 | | 3 1 | 2 4 | 47 | | -0.435918 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.043225 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.038636 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.043603 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | -0.039694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.196911 Printed all double excitations greater than 0.035016 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0818 % Double Excitation Contribution (+/-): 0.9332 % / 1.9850 % ||T1||/||T2|| : 5.7679 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 | 67 | | -0.274590 | | 1 3 | 2 1 | 68 | | 0.800378 | | 1 3 | 3 1 | 69 | | -0.398559 | | 1 3 | 4 1 | 70 | | -0.205705 | | 1 3 | 6 1 | 72 | | 0.199061 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | -0.039369 | | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | -0.043335 | | 3 1 2 2 | 4 13 1 1 | 28 73 | (+) 17264 | -0.034897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197060 Printed all double excitations greater than 0.034165 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2654031126 7.2219860674 2 0.2666879196 7.2569474439 3 0.3411228896 9.2824260126 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.032775230212309 @@ 4 2 -107.031490423229727 @@ 4 3 -106.957055453178171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8050 % Double Excitation Contribution : 8.1950 % ||T1||/||T2|| : 3.3470 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 | 40 | | 0.599163 | | 2 3 | 2 1 | 41 | | -0.291024 | | 3 2 | 1 1 | 25 | | 0.599000 | | 3 2 | 2 1 | 26 | | -0.290942 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.068252 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.060608 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.060624 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.068270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.191630 Printed all double excitations greater than 0.057254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0861 % Double Excitation Contribution : 7.9139 % ||T1||/||T2|| : 3.4112 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 | 40 | | -0.601651 | | 2 3 | 2 1 | 41 | | 0.288471 | | 3 2 | 1 1 | 25 | | 0.601823 | | 3 2 | 2 1 | 26 | | -0.288552 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.068004 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.060755 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.060736 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.067982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.191923 Printed all double excitations greater than 0.056263 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6168 % Double Excitation Contribution : 8.3832 % ||T1||/||T2|| : 3.3058 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 | 40 | | 0.300020 | | 2 3 | 2 1 | 41 | | 0.588074 | | 3 2 | 1 1 | 25 | | 0.300180 | | 3 2 | 2 1 | 26 | | 0.588384 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.065146 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.065182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.191433 Printed all double excitations greater than 0.057907 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2642316812 7.1901097987 2 0.2664018368 7.2491627366 3 0.3405674016 9.2673104143 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.033946661569743 @@ 4 2 -107.031776505966121 @@ 4 3 -106.957610941212025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1850 % Double Excitation Contribution (+/-): 0.8303 % / 1.9847 % ||T1||/||T2|| : 5.8757 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 | 40 | | 0.610547 | | 2 3 | 2 1 | 41 | | -0.304772 | | 3 2 | 1 1 | 25 | | 0.610417 | | 3 2 | 2 1 | 26 | | -0.304707 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.034225 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.034233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.197165 Printed all double excitations greater than 0.033556 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0474 % Double Excitation Contribution (+/-): 0.8596 % / 2.0930 % ||T1||/||T2|| : 5.7331 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 | 40 | | -0.617223 | | 2 3 | 2 1 | 41 | | 0.296609 | | 3 2 | 1 1 | 25 | | 0.617368 | | 3 2 | 2 1 | 26 | | -0.296676 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.035097 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.035088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.197025 Printed all double excitations greater than 0.034366 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8593 % Double Excitation Contribution (+/-): 0.9917 % / 2.1491 % ||T1||/||T2|| : 5.5534 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 | 40 | | 0.317055 | | 2 3 | 2 1 | 41 | | 0.598400 | | 3 2 | 1 1 | 25 | | 0.317223 | | 3 2 | 2 1 | 26 | | 0.598719 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | 0.007093 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.011287 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.014637 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.020475 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.007363 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.008103 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.013979 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | -0.008885 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.011645 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.014796 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.016537 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.009716 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.010618 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.017988 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.019472 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.017989 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.019161 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.025982 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.029035 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008129 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012781 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.012882 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.013603 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.019242 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.020369 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.009212 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.009504 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.007313 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.009701 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.010103 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.007225 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.007660 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.008667 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009243 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.008098 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.013970 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (+) 14578 | 0.007217 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.008223 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.012261 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.013223 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.026380 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.017984 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.019152 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.029016 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012772 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.013596 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.020360 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.009914 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.026391 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.012781 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.017436 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.018138 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.007862 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011365 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.012447 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.011967 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.012631 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.008947 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.009806 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.014193 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.015126 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.012266 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.013229 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.009906 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.012773 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.018130 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | -0.008880 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.011639 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.020047 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021497 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.032806 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.014197 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.015443 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.023193 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.009217 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.009509 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.007316 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.009705 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.010108 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.007229 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.007664 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.008672 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009249 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (+) 12448 | 0.007221 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.008227 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.020051 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021509 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.032827 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014206 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.015451 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.023204 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.012439 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.011277 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.014628 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.020466 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.007360 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.014787 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.016527 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.009710 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.010611 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.017977 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.019460 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.011961 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.012624 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.008943 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.009801 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.014186 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.015119 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.017428 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.025966 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.012875 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.007859 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008124 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011357 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.019233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.196834 Printed all double excitations greater than 0.007089 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster RSTAR energy : -107.2981783428099760 Iter. 1: Coupled cluster CCSD energy : -107.2877871691891727 Iter. 2: Coupled cluster CCSD energy : -107.2912082956728881 Iter. 3: Coupled cluster CCSD energy : -107.2931919101035589 Iter. 4: Coupled cluster CCSD energy : -107.2930114831367376 Iter. 5: Coupled cluster CCSD energy : -107.2929333146202850 Iter. 6: Coupled cluster CCSD energy : -107.2929139084345707 Iter. 7: Coupled cluster CCSD energy : -107.2929029453709120 Iter. 8: Coupled cluster CCSD energy : -107.2928972168297292 Iter. 9: Coupled cluster CCSD energy : -107.2928981948752494 Iter. 10: Coupled cluster CCSD energy : -107.2928982759342631 Iter. 11: Coupled cluster CCSD energy : -107.2928984686251113 Iter. 12: Coupled cluster CCSD energy : -107.2928984960089167 Iter. 13: Coupled cluster CCSD energy : -107.2928984593086881 Iter. 14: Coupled cluster CCSD energy : -107.2928984324470036 Iter. 15: Coupled cluster CCSD energy : -107.2928984273760591 CCSD energy converged to within 0.10D-07 is -107.292898427376 Final 2-norm of the CC vector function: 1.13216718D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9809916788 Total RSTAR energy: -107.2981783428 Total CCSD energy: -107.2928984274 +--------------------------------------------+ ! 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: 20710 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 0.2535309209 6.8989272981 2 0.2974554167 8.0941736301 3 0.3137292120 8.5370061248 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.039367506460167 @@ 1 2 -106.995443010640017 @@ 1 3 -106.979169215407794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2827 % Double Excitation Contribution : 4.7173 % ||T1||/||T2|| : 4.4943 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 | 85 | | 0.864045 | | 1 1 | 2 4 | 86 | | 0.347121 | | 1 1 | 4 4 | 88 | | -0.199650 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.052791 | | 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | -0.046663 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.054256 | | 2 1 2 1 | 9 1 1 4 | 121 85 | 7345 | 0.048177 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.054256 | | 3 1 3 1 | 9 1 1 4 | 136 85 | 9265 | 0.048177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.195226 Printed all double excitations greater than 0.043439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2071 % Double Excitation Contribution : 4.7929 % ||T1||/||T2|| : 4.4569 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 | 113 | | 0.578684 | | 2 2 | 2 1 | 114 | | -0.335434 | | 3 3 | 1 1 | 128 | | -0.578684 | | 3 3 | 2 1 | 129 | | 0.335434 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.051728 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.051728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.195148 Printed all double excitations greater than 0.043785 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0470 % Double Excitation Contribution : 4.9530 % ||T1||/||T2|| : 4.3806 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 | 113 | | 0.626694 | | 2 2 | 2 1 | 114 | | -0.267638 | | 3 3 | 1 1 | 128 | | 0.626694 | | 3 3 | 2 1 | 129 | | -0.267638 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.052004 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.046380 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.052004 | | 3 3 3 3 | 9 1 1 1 | 136 128 | 9308 | 0.046380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.194984 Printed all double excitations greater than 0.044511 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 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 0.2506948407 6.8217536290 2 0.2887975132 7.8585800909 3 0.2943220381 8.0089100591 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.042203586705170 @@ 1 2 -107.004100914164567 @@ 1 3 -106.998576389316966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3513 % Double Excitation Contribution (+/-): 0.4855 % / 1.1632 % ||T1||/||T2|| : 7.7236 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 | 85 | | 0.863078 | | 1 1 | 2 4 | 86 | | 0.359250 | | 1 1 | 4 4 | 88 | | -0.227459 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.027206 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.027206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.025680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5701 % Double Excitation Contribution (+/-): 0.5115 % / 0.9184 % ||T1||/||T2|| : 8.3027 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 | 113 | | 0.558932 | | 2 2 | 2 1 | 114 | | -0.356700 | | 3 3 | 1 1 | 128 | | 0.558932 | | 3 3 | 2 1 | 129 | | -0.356700 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (+) 6390 | 0.004858 | | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.006201 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.005252 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | -0.005789 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.009211 | | 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | -0.005705 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.008140 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.009109 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.005218 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.006113 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.005358 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.005980 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.011127 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.012476 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.007905 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.008694 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.007830 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.009009 | | 2 1 2 1 | 2 10 1 4 | 114 94 | (+) 6535 | -0.004845 | | 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | 0.005535 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.005387 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.006345 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.009613 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.011417 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (+) 6539 | 0.005691 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | -0.006764 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.008031 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.009711 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.005660 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.006628 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (+) 8190 | 0.004858 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006201 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.005252 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | -0.005789 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.009211 | | 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | -0.005705 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.008140 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.009109 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.005218 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.006113 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.005358 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.005980 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.011127 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.012476 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.007905 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.008694 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.007830 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.009009 | | 3 1 3 1 | 2 10 1 4 | 129 94 | (+) 8350 | -0.004845 | | 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | 0.005535 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.005387 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.006345 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.009613 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.011417 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (+) 8354 | 0.005691 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | -0.006764 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.008031 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.009711 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.005660 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.006628 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.007009 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.019181 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.008300 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.012886 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.006404 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.020538 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.009792 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.008405 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012159 | | 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | -0.006055 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.014556 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.014011 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.005597 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.017283 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.015199 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.007853 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.006465 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.008546 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.009731 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.004943 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.013129 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.015568 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.014011 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.005597 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.012614 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.012074 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.007710 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.006861 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.006246 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.006434 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007745 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009034 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.017283 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.015199 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.012074 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.007710 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.009203 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.007853 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.006465 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.006861 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.008546 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.009731 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.006246 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.006434 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.004943 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.013129 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.015568 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007745 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009034 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.007009 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.019181 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.008300 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.012886 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.006404 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.020538 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.009792 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.008405 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.012159 | | 3 3 3 3 | 9 3 1 1 | 136 130 | (-) 9310 | -0.006055 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006592 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007155 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007155 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006592 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007155 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.198565 Printed all double excitations greater than 0.004783 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4838 % Double Excitation Contribution (+/-): 0.3517 % / 1.1645 % ||T1||/||T2|| : 8.0593 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 | 113 | | -0.577519 | | 2 2 | 2 1 | 114 | | 0.348903 | | 3 3 | 1 1 | 128 | | 0.577519 | | 3 3 | 2 1 | 129 | | -0.348903 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.006612 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.005592 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | 0.005836 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.009655 | | 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | 0.005749 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.008083 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.009534 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.006140 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.005442 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.006391 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.011109 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.013071 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.007290 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.008766 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | -0.007900 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | 0.009407 | | 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | -0.005526 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.005488 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.006618 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.009783 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.011867 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (+) 6539 | -0.005376 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | 0.006681 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.008175 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.010079 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | -0.005386 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.006554 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006612 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.005592 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | -0.005836 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.009655 | | 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | -0.005749 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.008083 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.009534 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.006140 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.005442 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.006391 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.011109 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.013071 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.007290 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.008766 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.007900 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.009407 | | 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | 0.005526 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.005488 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.006618 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.009783 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.011867 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (+) 8354 | 0.005376 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | -0.006681 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.008175 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.010079 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.005386 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.006554 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.007589 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.020343 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.008762 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.013434 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.006693 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.021351 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.010035 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.008378 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.012011 | | 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.005419 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.017287 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.005263 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.016485 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.013919 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.020630 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.005821 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.009450 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.008431 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.010716 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | 0.005308 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | -0.013358 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | -0.016495 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.005263 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.016485 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | 0.014341 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.006814 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.013715 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.007741 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | -0.005542 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.007280 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.007271 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.009268 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.013919 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.020630 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.006814 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.013715 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | 0.009840 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.005821 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.009450 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.007741 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.008431 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.010716 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.005542 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.007280 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.005308 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.013358 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.016495 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007271 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009268 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.007589 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.020343 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.008762 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.013434 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.006693 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.021351 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.010035 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.008378 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.012011 | | 3 3 3 3 | 9 3 1 1 | 136 130 | (-) 9310 | -0.005419 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006828 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007398 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007290 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006828 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007290 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.198478 Printed all double excitations greater than 0.004925 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 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 0.2372512046 6.4559336836 2 0.3148811378 8.5683516217 3 0.3188685911 8.6768557458 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.055647222742309 @@ 2 2 -106.978017289555169 @@ 2 3 -106.974029836243616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0769 % Double Excitation Contribution : 4.9231 % ||T1||/||T2|| : 4.3946 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 | 61 | | 0.864640 | | 1 2 | 2 1 | 62 | | 0.346364 | | 1 2 | 4 1 | 64 | | -0.209626 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.054407 | | 2 1 1 1 | 8 9 1 4 | 8 93 | 8656 | 0.048177 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.069084 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.063698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.195015 Printed all double excitations greater than 0.044376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3089 % Double Excitation Contribution : 4.6911 % ||T1||/||T2|| : 4.5074 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 | 46 | | 0.809345 | | 2 1 | 2 4 | 47 | | -0.484181 | | 2 1 | 3 4 | 48 | | -0.195957 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.043902 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.052913 | | 2 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.046116 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.051191 | | 2 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.045599 | | 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | -0.046767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.195253 Printed all double excitations greater than 0.043318 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2510 % Double Excitation Contribution : 4.7490 % ||T1||/||T2|| : 4.4785 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 | 61 | | -0.285746 | | 1 2 | 2 1 | 62 | | 0.761179 | | 1 2 | 3 1 | 63 | | -0.438929 | | 1 2 | 6 1 | 66 | | 0.208457 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | 0.062652 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.059076 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | 0.048076 | | 2 1 1 1 | 11 10 4 4 | 56 94 | 8798 | 0.045179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.195193 Printed all double excitations greater than 0.043584 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 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 0.2348494285 6.3905780303 2 0.3124564157 8.5023715777 3 0.3148380578 8.5671793547 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.058048998880295 @@ 2 2 -106.980442011630387 @@ 2 3 -106.978060369576312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3709 % Double Excitation Contribution (+/-): 0.4145 % / 1.2145 % ||T1||/||T2|| : 7.7708 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 | 61 | | 0.865316 | | 1 2 | 2 1 | 62 | | 0.370375 | | 1 2 | 4 1 | 64 | | -0.232993 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.027373 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.033836 | | 1 1 2 1 | 27 8 1 4 | 87 92 | (-) 8641 | -0.031705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4263 % Double Excitation Contribution (+/-): 0.4268 % / 1.1470 % ||T1||/||T2|| : 7.9085 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 | 46 | | 0.804907 | | 2 1 | 2 4 | 47 | | -0.501916 | | 2 1 | 3 4 | 48 | | -0.212041 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.025568 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.025550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198420 Printed all double excitations greater than 0.025090 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4404 % Double Excitation Contribution (+/-): 0.3911 % / 1.1685 % ||T1||/||T2|| : 7.9447 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 | 61 | | -0.319827 | | 1 2 | 2 1 | 62 | | 0.742702 | | 1 2 | 3 1 | 63 | | -0.446611 | | 1 2 | 4 1 | 64 | | -0.208233 | | 1 2 | 6 1 | 66 | | 0.239662 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | -0.028503 | | 2 1 1 1 | 11 10 3 4 | 41 94 | (-) 8783 | -0.028389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198434 Printed all double excitations greater than 0.024977 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 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 0.2372512046 6.4559336836 2 0.3148811378 8.5683516217 3 0.3188685911 8.6768557458 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.055647222742309 @@ 3 2 -106.978017289555169 @@ 3 3 -106.974029836243616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0769 % Double Excitation Contribution : 4.9231 % ||T1||/||T2|| : 4.3946 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 | 67 | | 0.864640 | | 1 3 | 2 1 | 68 | | 0.346364 | | 1 3 | 4 1 | 70 | | -0.209626 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.069084 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.063698 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.054407 | | 1 1 3 1 | 27 17 1 4 | 93 101 | 9493 | 0.048177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.195015 Printed all double excitations greater than 0.044376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3089 % Double Excitation Contribution : 4.6911 % ||T1||/||T2|| : 4.5074 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 | 46 | | 0.809345 | | 3 1 | 2 4 | 47 | | -0.484181 | | 3 1 | 3 4 | 48 | | -0.195957 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.043902 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.051191 | | 3 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.045599 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.052913 | | 3 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.046116 | | 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | -0.046767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.195253 Printed all double excitations greater than 0.043318 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2510 % Double Excitation Contribution : 4.7490 % ||T1||/||T2|| : 4.4785 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 | 67 | | -0.285746 | | 1 3 | 2 1 | 68 | | 0.761179 | | 1 3 | 3 1 | 69 | | -0.438929 | | 1 3 | 6 1 | 72 | | 0.208457 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | 0.048076 | | 3 1 1 1 | 2 19 4 4 | 47 103 | 9635 | 0.045179 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | 0.062652 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.059076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.195193 Printed all double excitations greater than 0.043584 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 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 0.2348494285 6.3905780303 2 0.3124564157 8.5023715777 3 0.3148380578 8.5671793547 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.058048998880309 @@ 3 2 -106.980442011630387 @@ 3 3 -106.978060369576312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3709 % Double Excitation Contribution (+/-): 0.4145 % / 1.2145 % ||T1||/||T2|| : 7.7708 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 | 67 | | 0.865316 | | 1 3 | 2 1 | 68 | | 0.370375 | | 1 3 | 4 1 | 70 | | -0.232993 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.033836 | | 3 1 1 1 | 14 18 1 4 | 14 102 | (-) 9508 | -0.031705 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.027373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4263 % Double Excitation Contribution (+/-): 0.4268 % / 1.1470 % ||T1||/||T2|| : 7.9085 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 | 46 | | 0.804907 | | 3 1 | 2 4 | 47 | | -0.501916 | | 3 1 | 3 4 | 48 | | -0.212041 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.025550 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.025568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198420 Printed all double excitations greater than 0.025090 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4404 % Double Excitation Contribution (+/-): 0.3911 % / 1.1685 % ||T1||/||T2|| : 7.9447 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 | 67 | | -0.319827 | | 1 3 | 2 1 | 68 | | 0.742702 | | 1 3 | 3 1 | 69 | | -0.446611 | | 1 3 | 4 1 | 70 | | -0.208233 | | 1 3 | 6 1 | 72 | | 0.239662 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | -0.028503 | | 4 1 2 1 | 2 19 1 4 | 62 103 | (-) 9650 | -0.028389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198434 Printed all double excitations greater than 0.024977 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 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 0.2974547086 8.0941543596 2 0.2987240029 8.1286936165 3 0.3792294172 10.3193573764 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.995443718817995 @@ 4 2 -106.994174424444211 @@ 4 3 -106.913669010131102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0250 % Double Excitation Contribution : 4.9750 % ||T1||/||T2|| : 4.3704 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 | 40 | | 0.578127 | | 2 3 | 2 1 | 41 | | -0.335108 | | 3 2 | 1 1 | 25 | | 0.578127 | | 3 2 | 2 1 | 26 | | -0.335107 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.046546 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.046546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.194962 Printed all double excitations greater than 0.044609 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2653 % Double Excitation Contribution : 4.7347 % ||T1||/||T2|| : 4.4856 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 | 40 | | -0.580100 | | 2 3 | 2 1 | 41 | | 0.333955 | | 3 2 | 1 1 | 25 | | 0.580098 | | 3 2 | 2 1 | 26 | | -0.333953 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.045771 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.045771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.195208 Printed all double excitations greater than 0.043519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1840 % Double Excitation Contribution : 4.8160 % ||T1||/||T2|| : 4.4457 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 | 40 | | 0.363231 | | 2 3 | 2 1 | 41 | | 0.562324 | | 3 2 | 1 1 | 25 | | 0.363328 | | 3 2 | 2 1 | 26 | | 0.562476 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.044570 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.044582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.195125 Printed all double excitations greater than 0.043891 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 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 0.2943195579 8.0088425711 2 0.2982856013 8.1167641026 3 0.3781787688 10.2907677791 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.998578869455486 @@ 4 2 -106.994612826027918 @@ 4 3 -106.914719658532420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4837 % Double Excitation Contribution (+/-): 0.3518 % / 1.1645 % ||T1||/||T2|| : 8.0593 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 | 40 | | 0.577514 | | 2 3 | 2 1 | 41 | | -0.348903 | | 3 2 | 1 1 | 25 | | 0.577516 | | 3 2 | 2 1 | 26 | | -0.348903 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006829 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006829 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007291 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007399 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007399 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007291 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006612 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.005592 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | -0.005836 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.009655 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.009613 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.013302 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.022675 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.010143 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.013643 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.006670 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.021425 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.005749 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.006142 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.007291 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.008766 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.006472 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.006814 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.010573 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.005647 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.005543 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.006974 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007272 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.009124 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.008081 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.009533 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.005442 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.006390 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.011110 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.013071 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.007901 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.009408 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.005488 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.006618 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009784 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.011866 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.008175 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.010078 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.013643 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.006670 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.021425 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.005387 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.006554 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.005261 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.006472 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.010573 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.005647 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.006974 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009124 | | 4 1 1 1 | 6 27 2 4 | 12 111 | (-) 14788 | 0.005469 | | 4 1 1 1 | 6 27 3 4 | 18 111 | (-) 14794 | 0.005399 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.007674 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.005261 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.010773 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.013920 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.018296 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.005822 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.008068 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008431 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.010506 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.005331 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.013359 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.016420 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | 0.005526 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.005376 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.006681 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.005387 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.006554 | | 3 1 2 1 | 3 15 1 3 | 27 71 | (-) 12643 | 0.005469 | | 3 1 2 1 | 9 15 1 3 | 33 71 | (-) 12649 | 0.005399 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.006612 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.007674 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.010773 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.018296 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.008068 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.005749 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.005098 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.007872 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.013176 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.006610 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.008685 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.012155 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.008081 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.009533 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.005442 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.006390 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.011110 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.013072 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.007901 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.009408 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.005488 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.006618 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.009784 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.011867 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.008175 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.010078 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.005098 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.007872 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.013176 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.006610 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.008685 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.012155 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.005592 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | -0.005836 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.009655 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010506 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.005331 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.016420 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.009613 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.013302 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.022674 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.010143 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.006142 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.007291 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.008766 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | 0.005526 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.005376 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.006681 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.013920 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.006814 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008431 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.005543 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.005822 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.013359 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.198478 Printed all double excitations greater than 0.004925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4086 % Double Excitation Contribution (+/-): 0.3636 % / 1.2277 % ||T1||/||T2|| : 7.8638 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 | 40 | | -0.588641 | | 2 3 | 2 1 | 41 | | 0.340048 | | 3 2 | 1 1 | 25 | | 0.588640 | | 3 2 | 2 1 | 26 | | -0.340048 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006983 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.006983 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007466 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007466 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007466 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007466 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006745 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.005707 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | -0.005939 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.009830 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.011477 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.014548 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.023588 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.010600 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.013999 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.006831 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.021912 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.005586 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.005966 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.007068 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.008503 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.006573 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.006981 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.010464 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.005662 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.005709 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.006777 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007277 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008766 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.008211 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.009686 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.005518 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.006506 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.011270 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.013264 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | -0.008026 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.009557 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.005549 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.006715 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.009954 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.012069 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.008291 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.010236 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.013999 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.006831 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.021912 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.005207 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.006351 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.005618 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.006573 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.010464 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.005662 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.006777 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.008766 | | 4 1 1 1 | 6 27 2 4 | 12 111 | (-) 14788 | -0.005909 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.007960 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.005618 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.011133 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.014632 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.018772 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.006115 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.008253 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008807 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.010662 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.005435 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.013843 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.016656 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | 0.005342 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.005202 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.006462 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.005207 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.006351 | | 3 1 2 1 | 3 15 1 3 | 27 71 | (-) 12643 | 0.005909 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006745 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.007960 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.011133 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.018772 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.008253 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.005586 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.007243 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.008977 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.013477 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.006784 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.008598 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.011920 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.008211 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.009686 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.005518 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.006506 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.011270 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.013264 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.008026 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.009557 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.005549 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.006715 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.009954 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.012069 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.008291 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.010236 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.007243 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.008977 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.013477 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.006784 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.008598 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.011920 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.005707 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.005939 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009830 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.010662 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.005435 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.016656 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.011477 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.014548 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.023588 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.010600 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.005967 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.007068 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.008503 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.005342 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.005202 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.006462 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.014632 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.006981 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.008807 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.005709 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.006115 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.013843 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.007277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198402 Printed all double excitations greater than 0.005046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3870 % Double Excitation Contribution (+/-): 0.4055 % / 1.2075 % ||T1||/||T2|| : 7.8101 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 | 40 | | 0.384332 | | 2 3 | 2 1 | 41 | | 0.559510 | | 3 2 | 1 1 | 25 | | 0.384311 | | 3 2 | 2 1 | 26 | | 0.559475 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | -0.006616 | | 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | 0.006617 | | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | -0.007074 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | 0.007163 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | -0.007164 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | -0.007075 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.006562 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.006414 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.009785 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.015623 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.006551 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.008769 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.015042 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | -0.005682 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.009405 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.007661 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.009377 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.005844 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.010883 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.013122 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.009434 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.009729 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.013905 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.017608 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.007998 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.008339 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.010509 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.012615 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.015640 | | 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.005592 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.005372 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.005968 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.006855 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.007918 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.005476 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.006419 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007030 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.008398 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.005114 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.006398 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.008769 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.015043 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.006366 | | 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.005526 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.008242 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.010151 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013429 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.009435 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.009730 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.017609 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.007998 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.010510 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.015641 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.013428 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.008163 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.011582 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.012635 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.005710 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.005342 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.006521 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.009729 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.011717 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.007543 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.009080 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.005698 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006843 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.009305 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.011390 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.008241 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.010150 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.008164 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.012636 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | -0.005682 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.009405 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.010870 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.012287 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.021858 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.009870 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.013436 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.006377 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.020479 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.005371 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.005968 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.006855 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.007918 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.005476 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.006419 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007029 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.008397 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.005114 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.006397 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.006365 | | 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.005525 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.010869 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.012286 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.021857 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.009869 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.013435 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.006377 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.020478 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.006563 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.006522 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.011717 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.006415 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.009785 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.015624 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.006551 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.007661 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.009378 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.005844 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.010884 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.013123 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.007543 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.009080 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.005699 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.006843 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.009305 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.011391 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.011582 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.013906 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.005342 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.008339 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.005710 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009730 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.012616 | | 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.005592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.198380 Printed all double excitations greater than 0.005080 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster RSTAR energy : -107.2928984273760591 Iter. 1: Coupled cluster CC3 energy : -107.3024580968091186 Iter. 2: Coupled cluster CC3 energy : -107.3018175111861865 Iter. 3: Coupled cluster CC3 energy : -107.3019413124187054 Iter. 4: Coupled cluster CC3 energy : -107.3020224603458104 Iter. 5: Coupled cluster CC3 energy : -107.3020340005662234 Iter. 6: Coupled cluster CC3 energy : -107.3020257981681027 Iter. 7: Coupled cluster CC3 energy : -107.3020263909129994 Iter. 8: Coupled cluster CC3 energy : -107.3020272295019879 Iter. 9: Coupled cluster CC3 energy : -107.3020269794078843 Iter. 10: Coupled cluster CC3 energy : -107.3020270719749760 Iter. 11: Coupled cluster CC3 energy : -107.3020270828083795 Iter. 12: Coupled cluster CC3 energy : -107.3020270528078157 Iter. 13: Coupled cluster CC3 energy : -107.3020270547098107 CC3 energy converged to within 0.10D-07 is -107.302027054710 Final 2-norm of the CC vector function: 1.33210143D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9809916788 Total RSTAR energy: -107.2928984274 Total CC3 energy: -107.3020270547 +--------------------------------------------+ ! 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: 20710 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= 0.313729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2486023051 6.7648128401 2 0.2961959050 8.0599005732 3 0.3088107972 8.4031692503 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.053424749589908 @@ 1 2 -107.005831149678727 @@ 1 3 -106.993216257528644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5681 % Double Excitation Contribution : 9.4319 % ||T1||/||T2|| : 3.0988 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 | 85 | | 0.843703 | | 1 1 | 2 4 | 86 | | 0.332239 | | 1 1 | 4 4 | 88 | | -0.192517 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | -0.064531 | | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.074111 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.067576 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.094073 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.067576 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.094073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.190335 Printed all double excitations greater than 0.061423 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6602 % Double Excitation Contribution : 8.3398 % ||T1||/||T2|| : 3.3152 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 | 113 | | 0.565987 | | 2 2 | 2 1 | 114 | | -0.332249 | | 3 3 | 1 1 | 128 | | -0.565987 | | 3 3 | 2 1 | 129 | | 0.332249 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.065921 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.074563 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.065921 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.074563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.191479 Printed all double excitations greater than 0.057757 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0151 % Double Excitation Contribution : 9.9849 % ||T1||/||T2|| : 3.0025 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 | 113 | | 0.602366 | | 2 2 | 2 1 | 114 | | -0.277669 | | 3 3 | 1 1 | 128 | | 0.602366 | | 3 3 | 2 1 | 129 | | -0.277669 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.067678 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.076892 | | 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.074041 | | 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | 0.067593 | | 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | 0.067593 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.067678 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.076892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.189753 Printed all double excitations greater than 0.063198 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= 0.308811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248619 6.765276 2 0.296202 8.060054 3 0.308828 8.403634 Converged root to diff. -0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.993199174709275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5904 % Double Excitation Contribution : 9.4096 % ||T1||/||T2|| : 3.1028 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 | 85 | | 0.843812 | | 1 1 | 2 4 | 86 | | 0.332270 | | 1 1 | 4 4 | 88 | | -0.192545 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | -0.064421 | | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.074043 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.067426 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.093915 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.067426 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.093915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.190358 Printed all double excitations greater than 0.061350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6738 % Double Excitation Contribution : 8.3262 % ||T1||/||T2|| : 3.3182 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 | 113 | | 0.566035 | | 2 2 | 2 1 | 114 | | -0.332270 | | 3 3 | 1 1 | 128 | | -0.566035 | | 3 3 | 2 1 | 129 | | 0.332270 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.065825 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.074487 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.065825 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.074487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.191493 Printed all double excitations greater than 0.057710 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0389 % Double Excitation Contribution : 9.9611 % ||T1||/||T2|| : 3.0065 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 | 113 | | 0.602445 | | 2 2 | 2 1 | 114 | | -0.277706 | | 3 3 | 1 1 | 128 | | 0.602445 | | 3 3 | 2 1 | 129 | | -0.277706 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.067563 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.076798 | | 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.073861 | | 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | 0.067488 | | 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | 0.067488 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.067563 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.076798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.189778 Printed all double excitations greater than 0.063123 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= 0.296202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248664 6.766494 2 0.296215 8.060420 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.005812042744168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6464 % Double Excitation Contribution : 9.3536 % ||T1||/||T2|| : 3.1131 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 | 85 | | 0.844085 | | 1 1 | 2 4 | 86 | | 0.332369 | | 1 1 | 4 4 | 88 | | -0.192596 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | -0.064145 | | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.073873 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.067044 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.093516 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.067044 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.093516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.190417 Printed all double excitations greater than 0.061167 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7083 % Double Excitation Contribution : 8.2917 % ||T1||/||T2|| : 3.3257 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 | 113 | | 0.566162 | | 2 2 | 2 1 | 114 | | -0.332312 | | 3 3 | 1 1 | 128 | | -0.566162 | | 3 3 | 2 1 | 129 | | 0.332312 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.065582 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.074294 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.065582 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.074294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.191529 Printed all double excitations greater than 0.057591 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.248664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248838 6.771237 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.248838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248838 6.771240 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 -107.053188565510936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8455 % Double Excitation Contribution : 9.1545 % ||T1||/||T2|| : 3.1502 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 | 85 | | 0.844866 | | 1 1 | 2 4 | 86 | | 0.333111 | | 1 1 | 4 4 | 88 | | -0.193064 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | -0.063156 | | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.073256 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.065650 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.092064 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.065650 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.092064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.190626 Printed all double excitations greater than 0.060513 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 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= 0.294322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2467428685 6.7142149950 2 0.2893522587 7.8736754846 3 0.2939811690 7.9996345389 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.055284186239362 @@ 1 2 -107.012674795969332 @@ 1 3 -107.008045885754797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3217 % Double Excitation Contribution (+/-): 1.3202 % / 2.3581 % ||T1||/||T2|| : 5.1173 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 | 85 | | 0.859258 | | 1 1 | 2 4 | 86 | | 0.348542 | | 1 1 | 4 4 | 88 | | -0.219375 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.042981 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.047556 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.042981 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.047556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.196287 Printed all double excitations greater than 0.038358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3180 % Double Excitation Contribution (+/-): 1.1661 % / 1.5159 % ||T1||/||T2|| : 6.0237 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 | 113 | | 0.558483 | | 2 2 | 2 1 | 114 | | -0.355133 | | 3 3 | 1 1 | 128 | | 0.558483 | | 3 3 | 2 1 | 129 | | -0.355133 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.007678 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.009963 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.008986 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.006928 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.015221 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.015923 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.009111 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.009973 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.008736 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.009381 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.017058 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.018230 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.011478 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.012112 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.010724 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.011861 | | 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | 0.007076 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.007017 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.008046 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.010915 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.012772 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | -0.007417 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.009071 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.010857 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.007390 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007678 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.009963 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.008986 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.006928 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.015221 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.015923 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.009111 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.009973 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.008736 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.009381 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.017058 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.018230 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.011478 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.012112 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.010724 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.011861 | | 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | 0.007076 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.007017 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.008046 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.010915 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.012772 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | -0.007417 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.009071 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.010857 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.007390 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.011669 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.028778 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.012405 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.015755 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.007526 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.022798 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.014419 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.010210 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.013389 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.030945 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.028051 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.010535 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.029767 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.025229 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.013914 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.010684 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011371 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.012551 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.014968 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.017687 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.028051 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.010535 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023396 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.019592 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.012492 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.011146 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.008070 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.008225 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.008559 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.010150 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.029767 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.025229 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.019592 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.012492 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.012227 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.013914 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.010684 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.011146 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011371 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.012551 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.008070 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.008225 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.014968 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.017687 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.008559 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.010150 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.011669 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.028778 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.012405 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.015755 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.007526 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.022798 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.014419 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.010210 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.013389 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.007003 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007667 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007667 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.007003 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007667 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.197300 Printed all double excitations greater than 0.006551 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1549 % Double Excitation Contribution (+/-): 0.6945 % / 2.1506 % ||T1||/||T2|| : 5.8436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | -0.573790 | | 2 2 | 2 1 | 114 | | 0.347706 | | 3 3 | 1 1 | 128 | | 0.573790 | | 3 3 | 2 1 | 129 | | -0.347706 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.008158 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.010407 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | 0.007037 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.015370 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.016612 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | -0.008612 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.010067 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.008886 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.009967 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.017153 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.019036 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.010815 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.012266 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | -0.010836 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | 0.012352 | | 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | -0.007109 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.007126 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.008377 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.011059 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.013243 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | 0.007381 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.009190 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.011237 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.007354 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.008158 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.010407 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.007037 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.015370 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.016612 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.008612 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.010067 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.008886 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.009967 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.017153 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.019036 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.010815 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.012266 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.010836 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.012352 | | 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | 0.007109 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.007126 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.008377 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.011059 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.013243 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | -0.007381 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.009190 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.011237 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.007354 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.012511 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.030345 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.013034 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.016376 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.007839 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.023615 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.014797 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.010238 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.013299 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.033733 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.010588 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.030501 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.024477 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.033224 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.010225 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.015620 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.011261 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.013684 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | -0.015357 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | -0.018468 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.010588 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.030501 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | 0.024818 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.011745 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.021016 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.011897 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | -0.007371 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.009134 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.008340 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.010156 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.024477 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.033224 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.011745 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.021016 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | 0.012453 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.010225 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.015620 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.011897 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011261 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.013684 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.007371 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.009134 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.015357 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.018468 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.008340 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.010156 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.012511 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.030345 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.013034 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.016376 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.007839 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.023615 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.014797 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.010238 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.013299 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.007216 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007890 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007791 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.007216 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007791 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.197134 Printed all double excitations greater than 0.006747 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= 0.293981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246739 6.714104 2 0.289349 7.873590 3 0.293978 7.999548 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.008049066996250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3217 % Double Excitation Contribution (+/-): 1.3202 % / 2.3581 % ||T1||/||T2|| : 5.1173 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 | 85 | | 0.859258 | | 1 1 | 2 4 | 86 | | 0.348542 | | 1 1 | 4 4 | 88 | | -0.219375 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.042981 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.047556 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.042981 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.047556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.196287 Printed all double excitations greater than 0.038358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3180 % Double Excitation Contribution (+/-): 1.1661 % / 1.5159 % ||T1||/||T2|| : 6.0237 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 | 113 | | 0.558483 | | 2 2 | 2 1 | 114 | | -0.355133 | | 3 3 | 1 1 | 128 | | 0.558483 | | 3 3 | 2 1 | 129 | | -0.355133 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.007678 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.009963 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.008986 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.006928 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.015221 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.015923 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.009111 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.009973 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.008736 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.009381 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.017058 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.018230 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.011478 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.012112 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.010724 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.011861 | | 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | 0.007076 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.007017 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.008046 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.010915 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.012772 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | -0.007417 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.009071 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.010857 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.007390 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007678 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.009963 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.008986 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.006928 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.015221 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.015923 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.009111 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.009973 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.008736 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.009381 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.017058 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.018230 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.011478 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.012112 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.010724 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.011861 | | 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | 0.007076 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.007017 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.008046 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.010915 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.012772 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | -0.007417 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.009071 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.010857 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.007390 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.011669 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.028778 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.012405 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.015755 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.007526 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.022798 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.014419 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.010210 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.013389 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.030945 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.028051 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.010535 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.029767 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.025229 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.013914 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.010684 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011371 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.012551 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.014968 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.017687 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.028051 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.010535 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023396 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.019592 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.012492 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.011146 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.008070 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.008225 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.008559 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.010150 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.029767 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.025229 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.019592 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.012492 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.012227 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.013914 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.010684 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.011146 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011371 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.012551 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.008070 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.008225 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.014968 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.017687 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.008559 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.010150 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.011669 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.028778 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.012405 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.015755 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.007526 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.022798 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.014419 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.010210 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.013389 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.007003 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007667 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007667 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.007003 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007667 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.197300 Printed all double excitations greater than 0.006551 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1549 % Double Excitation Contribution (+/-): 0.6945 % / 2.1506 % ||T1||/||T2|| : 5.8436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | -0.573790 | | 2 2 | 2 1 | 114 | | 0.347706 | | 3 3 | 1 1 | 128 | | 0.573790 | | 3 3 | 2 1 | 129 | | -0.347706 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.008158 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.010407 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | 0.007037 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.015370 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.016612 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | -0.008612 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.010067 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.008886 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.009967 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.017153 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.019036 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.010815 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.012266 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | -0.010836 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | 0.012352 | | 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | -0.007109 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.007126 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.008377 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.011059 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.013243 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | 0.007381 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.009190 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.011237 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.007354 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.008158 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.010407 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.007037 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.015370 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.016612 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.008612 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.010067 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.008886 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.009967 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.017153 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.019036 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.010815 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.012266 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.010836 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.012352 | | 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | 0.007109 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.007126 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.008377 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.011059 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.013243 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | -0.007381 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.009190 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.011237 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.007354 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.012511 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.030345 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.013034 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.016376 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.007839 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.023615 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.014797 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.010238 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.013299 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.033733 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.010588 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.030501 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.024477 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.033224 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.010225 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.015620 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.011261 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.013684 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | -0.015357 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | -0.018468 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.010588 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.030501 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | 0.024818 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.011745 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.021016 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.011897 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | -0.007371 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.009134 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.008340 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.010156 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.024477 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.033224 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.011745 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.021016 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | 0.012453 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.010225 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.015620 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.011897 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011261 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.013684 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.007371 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.009134 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.015357 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.018468 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.008340 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.010156 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.012511 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.030345 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.013034 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.016376 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.007839 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.023615 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.014797 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.010238 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.013299 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.007216 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007890 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007791 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.007216 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007791 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.197134 Printed all double excitations greater than 0.006747 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= 0.289349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246768 6.714903 2 0.289356 7.873773 Converged root to diff. -0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.012671211271183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3316 % Double Excitation Contribution (+/-): 1.3161 % / 2.3523 % ||T1||/||T2|| : 5.1245 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 | 85 | | 0.859318 | | 1 1 | 2 4 | 86 | | 0.348533 | | 1 1 | 4 4 | 88 | | -0.219385 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.042906 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.047478 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.042906 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.047478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.196297 Printed all double excitations greater than 0.038306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3229 % Double Excitation Contribution (+/-): 1.1635 % / 1.5136 % ||T1||/||T2|| : 6.0294 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 | 113 | | 0.558510 | | 2 2 | 2 1 | 114 | | -0.355131 | | 3 3 | 1 1 | 128 | | 0.558510 | | 3 3 | 2 1 | 129 | | -0.355131 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.007673 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.009960 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.008968 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.006918 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.015196 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.015897 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.009099 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.009960 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.008724 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.009367 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.017041 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.018212 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.011468 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.012102 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.010717 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.011853 | | 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | 0.007072 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.007012 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.008041 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.010913 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.012768 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | -0.007415 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.009069 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.010855 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.007388 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007673 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.009960 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.008968 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.006918 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.015196 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.015897 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.009099 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.009960 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.008724 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.009367 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.017041 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.018212 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.011468 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.012102 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.010717 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.011853 | | 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | 0.007072 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.007012 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.008041 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.010913 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.012768 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | -0.007415 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.009069 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.010855 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.007388 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.011648 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.028742 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.012393 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.015749 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.007523 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.022793 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.014402 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.010205 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.013387 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.030881 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.028001 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.010515 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.029728 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.025192 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.013897 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.010671 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011364 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.012544 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.014964 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.017682 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.028001 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.010515 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023361 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.019572 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.012476 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.011134 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.008066 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.008220 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.008558 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.010147 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.029728 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.025192 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.019572 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.012476 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.012223 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.013897 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.010671 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.011134 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011364 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.012544 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.008066 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.008220 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.014964 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.017682 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.008558 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.010147 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.011648 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.028742 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.012393 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.015749 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.007523 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.022793 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.014402 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.010205 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.013387 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.007002 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007666 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007666 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.007002 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007666 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.197305 Printed all double excitations greater than 0.006545 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246888 6.718162 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246889 6.718200 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.055137746494310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4161 % Double Excitation Contribution (+/-): 1.2770 % / 2.3069 % ||T1||/||T2|| : 5.1868 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 | 85 | | 0.859592 | | 1 1 | 2 4 | 86 | | 0.348826 | | 1 1 | 4 4 | 88 | | -0.219726 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.042201 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.046813 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.042201 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.046813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.196383 Printed all double excitations greater than 0.037862 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 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= 0.318869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2340969744 6.3701027133 2 0.3120689683 8.4918285960 3 0.3178746809 8.6498100729 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.067930080290239 @@ 2 2 -106.989958086424608 @@ 2 3 -106.984152373798182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6299 % Double Excitation Contribution : 9.3701 % ||T1||/||T2|| : 3.1100 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 | 61 | | 0.843647 | | 1 2 | 2 1 | 62 | | 0.335412 | | 1 2 | 4 1 | 64 | | -0.204964 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.066733 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.091830 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.073269 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.104180 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.068966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.190399 Printed all double excitations greater than 0.061221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2457 % Double Excitation Contribution : 8.7543 % ||T1||/||T2|| : 3.2285 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 | 46 | | 0.791663 | | 2 1 | 2 4 | 47 | | -0.478875 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.060916 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.086905 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.059191 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.085532 | | 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | -0.064260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.191045 Printed all double excitations greater than 0.059175 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3938 % Double Excitation Contribution : 8.6062 % ||T1||/||T2|| : 3.2588 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 | 61 | | -0.273148 | | 1 2 | 2 1 | 62 | | 0.748233 | | 1 2 | 3 1 | 63 | | -0.431554 | | 1 2 | 4 1 | 64 | | -0.195036 | | 1 2 | 6 1 | 66 | | 0.203010 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | 0.091504 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.064379 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | 0.078032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.191200 Printed all double excitations greater than 0.058673 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= 0.317875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234098 6.370118 2 0.312074 8.491953 3 0.317874 8.649786 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 -106.984153273258883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6299 % Double Excitation Contribution : 9.3701 % ||T1||/||T2|| : 3.1100 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 | 61 | | 0.843645 | | 1 2 | 2 1 | 62 | | 0.335415 | | 1 2 | 4 1 | 64 | | -0.204965 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.066733 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.091830 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.073269 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.104180 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.068966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.190399 Printed all double excitations greater than 0.061221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2493 % Double Excitation Contribution : 8.7507 % ||T1||/||T2|| : 3.2292 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 | 46 | | 0.791697 | | 2 1 | 2 4 | 47 | | -0.478857 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.060895 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.086881 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.059171 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.085508 | | 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | -0.064247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.191049 Printed all double excitations greater than 0.059163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3938 % Double Excitation Contribution : 8.6062 % ||T1||/||T2|| : 3.2588 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 | 61 | | -0.273150 | | 1 2 | 2 1 | 62 | | 0.748232 | | 1 2 | 3 1 | 63 | | -0.431554 | | 1 2 | 4 1 | 64 | | -0.195036 | | 1 2 | 6 1 | 66 | | 0.203009 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | 0.091504 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.064379 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | 0.078032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.191200 Printed all double excitations greater than 0.058673 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= 0.312074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234113 6.370539 2 0.312083 8.492217 Converged root to diff. -0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.989943815305182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6570 % Double Excitation Contribution : 9.3430 % ||T1||/||T2|| : 3.1150 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 | 61 | | 0.843776 | | 1 2 | 2 1 | 62 | | 0.335463 | | 1 2 | 4 1 | 64 | | -0.204983 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.066541 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.091632 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.073105 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.104001 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.068959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.190428 Printed all double excitations greater than 0.061133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2691 % Double Excitation Contribution : 8.7309 % ||T1||/||T2|| : 3.2332 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 | 46 | | 0.791825 | | 2 1 | 2 4 | 47 | | -0.478851 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.060760 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.086737 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.085360 | | 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | -0.064189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.191070 Printed all double excitations greater than 0.059096 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.234113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234296 6.375528 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.234296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234296 6.375529 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.067730684608563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9433 % Double Excitation Contribution : 9.0567 % ||T1||/||T2|| : 3.1688 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 | 61 | | 0.845085 | | 1 2 | 2 1 | 62 | | 0.336133 | | 1 2 | 4 1 | 64 | | -0.205386 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.064441 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.089463 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.071353 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.102115 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.068897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.190728 Printed all double excitations greater than 0.060189 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 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= 0.314838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2326377380 6.3303948700 2 0.3103877140 8.4460793402 3 0.3144585829 8.5568533177 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.069389316726273 @@ 2 2 -106.991639340693467 @@ 2 3 -106.987568471799278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6218 % Double Excitation Contribution (+/-): 0.9840 % / 2.3941 % ||T1||/||T2|| : 5.3481 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 | 61 | | 0.860641 | | 1 2 | 2 1 | 62 | | 0.359898 | | 1 2 | 4 1 | 64 | | -0.226456 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | 0.042321 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.046780 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.052209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.196593 Printed all double excitations greater than 0.036760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7960 % Double Excitation Contribution (+/-): 0.9963 % / 2.2077 % ||T1||/||T2|| : 5.4965 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 | 46 | | 0.803430 | | 2 1 | 2 4 | 47 | | -0.501131 | | 2 1 | 3 4 | 48 | | -0.204925 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | 0.035800 | | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.043172 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.039294 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.043295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.196770 Printed all double excitations greater than 0.035799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9434 % Double Excitation Contribution (+/-): 0.8800 % / 2.1767 % ||T1||/||T2|| : 5.6317 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 | 61 | | -0.304479 | | 1 2 | 2 1 | 62 | | 0.744478 | | 1 2 | 3 1 | 63 | | -0.443515 | | 1 2 | 4 1 | 64 | | -0.216471 | | 1 2 | 6 1 | 66 | | 0.235036 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | -0.042858 | | 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | -0.038988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.196920 Printed all double excitations greater than 0.034966 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= 0.314459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232634 6.330280 2 0.310384 8.445971 3 0.314455 8.556747 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.987572365720411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6218 % Double Excitation Contribution (+/-): 0.9840 % / 2.3941 % ||T1||/||T2|| : 5.3481 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 | 61 | | 0.860642 | | 1 2 | 2 1 | 62 | | 0.359896 | | 1 2 | 4 1 | 64 | | -0.226455 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | 0.042321 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.046780 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.052209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.196593 Printed all double excitations greater than 0.036760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7960 % Double Excitation Contribution (+/-): 0.9963 % / 2.2077 % ||T1||/||T2|| : 5.4965 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 | 46 | | 0.803430 | | 2 1 | 2 4 | 47 | | -0.501131 | | 2 1 | 3 4 | 48 | | -0.204925 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | 0.035800 | | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.043172 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.039294 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.043295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.196770 Printed all double excitations greater than 0.035799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9434 % Double Excitation Contribution (+/-): 0.8800 % / 2.1767 % ||T1||/||T2|| : 5.6317 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 | 61 | | -0.304476 | | 1 2 | 2 1 | 62 | | 0.744479 | | 1 2 | 3 1 | 63 | | -0.443515 | | 1 2 | 4 1 | 64 | | -0.216471 | | 1 2 | 6 1 | 66 | | 0.235036 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | -0.042858 | | 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | -0.038988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.196920 Printed all double excitations greater than 0.034966 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= 0.310384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232656 6.330891 2 0.310400 8.446404 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.991627422141619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6291 % Double Excitation Contribution (+/-): 0.9816 % / 2.3893 % ||T1||/||T2|| : 5.3540 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 | 61 | | 0.860680 | | 1 2 | 2 1 | 62 | | 0.359905 | | 1 2 | 4 1 | 64 | | -0.226445 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | 0.042258 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.046717 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.052149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.196600 Printed all double excitations greater than 0.036720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8023 % Double Excitation Contribution (+/-): 0.9940 % / 2.2036 % ||T1||/||T2|| : 5.5021 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 | 46 | | 0.803476 | | 2 1 | 2 4 | 47 | | -0.501136 | | 2 1 | 3 4 | 48 | | -0.204909 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.043116 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.039237 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.043238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.196776 Printed all double excitations greater than 0.035764 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232782 6.334314 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232783 6.334349 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.069243999961856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7504 % Double Excitation Contribution (+/-): 0.9391 % / 2.3105 % ||T1||/||T2|| : 5.4565 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 | 61 | | 0.861017 | | 1 2 | 2 1 | 62 | | 0.360484 | | 1 2 | 4 1 | 64 | | -0.226938 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | 0.041047 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.045581 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.051129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.196724 Printed all double excitations greater than 0.036053 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 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= 0.318869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2340969744 6.3701027133 2 0.3120689683 8.4918285960 3 0.3178746809 8.6498100729 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.067930080290225 @@ 3 2 -106.989958086424608 @@ 3 3 -106.984152373798167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6299 % Double Excitation Contribution : 9.3701 % ||T1||/||T2|| : 3.1100 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 | 67 | | 0.843647 | | 1 3 | 2 1 | 68 | | 0.335412 | | 1 3 | 4 1 | 70 | | -0.204964 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.073269 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.104180 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.068966 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.066733 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.091830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.190399 Printed all double excitations greater than 0.061221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2457 % Double Excitation Contribution : 8.7543 % ||T1||/||T2|| : 3.2285 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 | 46 | | 0.791663 | | 3 1 | 2 4 | 47 | | -0.478875 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.059191 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.085532 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.060916 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.086905 | | 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | -0.064260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.191045 Printed all double excitations greater than 0.059175 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3938 % Double Excitation Contribution : 8.6062 % ||T1||/||T2|| : 3.2588 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 | 67 | | -0.273148 | | 1 3 | 2 1 | 68 | | 0.748233 | | 1 3 | 3 1 | 69 | | -0.431554 | | 1 3 | 4 1 | 70 | | -0.195036 | | 1 3 | 6 1 | 72 | | 0.203010 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | 0.078032 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | 0.091504 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.064379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.191200 Printed all double excitations greater than 0.058673 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= 0.317875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234098 6.370118 2 0.312074 8.491953 3 0.317874 8.649786 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 -106.984153273258855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6299 % Double Excitation Contribution : 9.3701 % ||T1||/||T2|| : 3.1100 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 | 67 | | 0.843645 | | 1 3 | 2 1 | 68 | | 0.335415 | | 1 3 | 4 1 | 70 | | -0.204965 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.073269 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.104180 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.068966 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.066733 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.091830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.190399 Printed all double excitations greater than 0.061221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2493 % Double Excitation Contribution : 8.7507 % ||T1||/||T2|| : 3.2292 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 | 46 | | 0.791697 | | 3 1 | 2 4 | 47 | | -0.478857 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.059171 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.085508 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.060895 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.086881 | | 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | -0.064247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.191049 Printed all double excitations greater than 0.059163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3938 % Double Excitation Contribution : 8.6062 % ||T1||/||T2|| : 3.2588 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 | 67 | | -0.273150 | | 1 3 | 2 1 | 68 | | 0.748232 | | 1 3 | 3 1 | 69 | | -0.431554 | | 1 3 | 4 1 | 70 | | -0.195036 | | 1 3 | 6 1 | 72 | | 0.203009 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | 0.078032 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | 0.091504 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.064379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.191200 Printed all double excitations greater than 0.058673 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= 0.312074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234113 6.370539 2 0.312083 8.492217 Converged root to diff. -0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.989943815305182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6570 % Double Excitation Contribution : 9.3430 % ||T1||/||T2|| : 3.1150 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 | 67 | | 0.843776 | | 1 3 | 2 1 | 68 | | 0.335463 | | 1 3 | 4 1 | 70 | | -0.204983 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.073105 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.104001 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.068959 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.066541 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.091632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.190428 Printed all double excitations greater than 0.061133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2691 % Double Excitation Contribution : 8.7309 % ||T1||/||T2|| : 3.2332 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 | 46 | | 0.791825 | | 3 1 | 2 4 | 47 | | -0.478851 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.085360 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.060760 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.086737 | | 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | -0.064189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.191070 Printed all double excitations greater than 0.059096 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.234113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234296 6.375528 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.234296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234296 6.375529 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.067730684608549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9433 % Double Excitation Contribution : 9.0567 % ||T1||/||T2|| : 3.1688 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 | 67 | | 0.845085 | | 1 3 | 2 1 | 68 | | 0.336133 | | 1 3 | 4 1 | 70 | | -0.205386 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.071353 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.102115 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.068897 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.064441 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.089463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.190728 Printed all double excitations greater than 0.060189 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 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= 0.314838 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2326377380 6.3303948700 2 0.3103877140 8.4460793402 3 0.3144585829 8.5568533177 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.069389316726259 @@ 3 2 -106.991639340693467 @@ 3 3 -106.987568471799250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6218 % Double Excitation Contribution (+/-): 0.9840 % / 2.3941 % ||T1||/||T2|| : 5.3481 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 | 67 | | 0.860641 | | 1 3 | 2 1 | 68 | | 0.359898 | | 1 3 | 4 1 | 70 | | -0.226456 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.052209 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.046780 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | -0.042321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.196593 Printed all double excitations greater than 0.036760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7960 % Double Excitation Contribution (+/-): 0.9963 % / 2.2077 % ||T1||/||T2|| : 5.4965 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 | 46 | | 0.803430 | | 3 1 | 2 4 | 47 | | -0.501131 | | 3 1 | 3 4 | 48 | | -0.204925 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.043295 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.035800 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.043172 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | -0.039294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.196770 Printed all double excitations greater than 0.035799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9434 % Double Excitation Contribution (+/-): 0.8800 % / 2.1767 % ||T1||/||T2|| : 5.6317 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 | 67 | | -0.304479 | | 1 3 | 2 1 | 68 | | 0.744478 | | 1 3 | 3 1 | 69 | | -0.443515 | | 1 3 | 4 1 | 70 | | -0.216471 | | 1 3 | 6 1 | 72 | | 0.235036 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | -0.038988 | | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | -0.042858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.196920 Printed all double excitations greater than 0.034966 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= 0.314459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232634 6.330280 2 0.310384 8.445971 3 0.314455 8.556747 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.987572365720396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6218 % Double Excitation Contribution (+/-): 0.9840 % / 2.3941 % ||T1||/||T2|| : 5.3481 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 | 67 | | 0.860642 | | 1 3 | 2 1 | 68 | | 0.359896 | | 1 3 | 4 1 | 70 | | -0.226455 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.052209 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.046780 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | -0.042321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.196593 Printed all double excitations greater than 0.036760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7960 % Double Excitation Contribution (+/-): 0.9963 % / 2.2077 % ||T1||/||T2|| : 5.4965 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 | 46 | | 0.803430 | | 3 1 | 2 4 | 47 | | -0.501131 | | 3 1 | 3 4 | 48 | | -0.204925 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.043295 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.035800 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.043172 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | -0.039294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.196770 Printed all double excitations greater than 0.035799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9434 % Double Excitation Contribution (+/-): 0.8800 % / 2.1767 % ||T1||/||T2|| : 5.6317 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 | 67 | | -0.304476 | | 1 3 | 2 1 | 68 | | 0.744479 | | 1 3 | 3 1 | 69 | | -0.443515 | | 1 3 | 4 1 | 70 | | -0.216471 | | 1 3 | 6 1 | 72 | | 0.235036 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | -0.038988 | | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | -0.042858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.196920 Printed all double excitations greater than 0.034966 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= 0.310384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232656 6.330891 2 0.310400 8.446404 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.991627422141633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6291 % Double Excitation Contribution (+/-): 0.9816 % / 2.3893 % ||T1||/||T2|| : 5.3540 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 | 67 | | 0.860680 | | 1 3 | 2 1 | 68 | | 0.359905 | | 1 3 | 4 1 | 70 | | -0.226445 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.052149 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.046717 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | -0.042258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.196600 Printed all double excitations greater than 0.036720 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8023 % Double Excitation Contribution (+/-): 0.9940 % / 2.2036 % ||T1||/||T2|| : 5.5021 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 | 46 | | 0.803476 | | 3 1 | 2 4 | 47 | | -0.501136 | | 3 1 | 3 4 | 48 | | -0.204909 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.043238 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.043116 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | -0.039237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.196776 Printed all double excitations greater than 0.035764 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232782 6.334314 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232783 6.334349 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.069243999961841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7504 % Double Excitation Contribution (+/-): 0.9391 % / 2.3105 % ||T1||/||T2|| : 5.4565 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 | 67 | | 0.861017 | | 1 3 | 2 1 | 68 | | 0.360484 | | 1 3 | 4 1 | 70 | | -0.226938 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.051129 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.045581 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | -0.041047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.196724 Printed all double excitations greater than 0.036053 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 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= 0.379229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2961146880 8.0576905462 2 0.2974921811 8.0951740390 3 0.3774478956 10.2708797058 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.005912366678672 @@ 4 2 -107.004534873621964 @@ 4 3 -106.924579159132335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0369 % Double Excitation Contribution : 8.9631 % ||T1||/||T2|| : 3.1870 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 | 40 | | 0.564013 | | 2 3 | 2 1 | 41 | | -0.331203 | | 3 2 | 1 1 | 25 | | 0.564013 | | 3 2 | 2 1 | 26 | | -0.331203 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.068619 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.061541 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.061541 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.068619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9341 Printed all single excitations greater than 0.190826 Printed all double excitations greater than 0.059877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2345 % Double Excitation Contribution : 8.7655 % ||T1||/||T2|| : 3.2262 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 | 40 | | -0.566237 | | 2 3 | 2 1 | 41 | | 0.329666 | | 3 2 | 1 1 | 25 | | 0.566238 | | 3 2 | 2 1 | 26 | | -0.329666 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.068278 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.061755 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.061755 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.068278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.191033 Printed all double excitations greater than 0.059213 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0713 % Double Excitation Contribution : 8.9287 % ||T1||/||T2|| : 3.1937 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 | 40 | | 0.356056 | | 2 3 | 2 1 | 41 | | 0.548998 | | 3 2 | 1 1 | 25 | | 0.356149 | | 3 2 | 2 1 | 26 | | 0.549144 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.065037 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.065054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9301 Printed all single excitations greater than 0.190863 Printed all double excitations greater than 0.059762 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= 0.377448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296119 8.057820 2 0.297498 8.095324 3 0.377454 10.271055 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.924572728976258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0426 % Double Excitation Contribution : 8.9574 % ||T1||/||T2|| : 3.1881 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 | 40 | | 0.564034 | | 2 3 | 2 1 | 41 | | -0.331215 | | 3 2 | 1 1 | 25 | | 0.564034 | | 3 2 | 2 1 | 26 | | -0.331215 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.068591 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.061513 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.061513 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.068591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9342 Printed all single excitations greater than 0.190833 Printed all double excitations greater than 0.059858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2407 % Double Excitation Contribution : 8.7593 % ||T1||/||T2|| : 3.2274 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 | 40 | | -0.566276 | | 2 3 | 2 1 | 41 | | 0.329648 | | 3 2 | 1 1 | 25 | | 0.566275 | | 3 2 | 2 1 | 26 | | -0.329648 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.068251 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.061726 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.061726 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.068251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.191040 Printed all double excitations greater than 0.059192 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0775 % Double Excitation Contribution : 8.9225 % ||T1||/||T2|| : 3.1949 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 | 40 | | 0.356074 | | 2 3 | 2 1 | 41 | | 0.549014 | | 3 2 | 1 1 | 25 | | 0.356167 | | 3 2 | 2 1 | 26 | | 0.549159 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.065013 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.065030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9301 Printed all single excitations greater than 0.190869 Printed all double excitations greater than 0.059741 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= 0.297498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296216 8.060455 2 0.297580 8.097569 Converged root to diff. -0.000082 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.004446878094299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2939 % Double Excitation Contribution : 8.7061 % ||T1||/||T2|| : 3.2382 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 | 40 | | 0.564923 | | 2 3 | 2 1 | 41 | | -0.331518 | | 3 2 | 1 1 | 25 | | 0.564923 | | 3 2 | 2 1 | 26 | | -0.331518 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.067387 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.060165 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.060164 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.067387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.191096 Printed all double excitations greater than 0.059012 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4989 % Double Excitation Contribution : 8.5011 % ||T1||/||T2|| : 3.2807 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 | 40 | | -0.567163 | | 2 3 | 2 1 | 41 | | 0.329931 | | 3 2 | 1 1 | 25 | | 0.567163 | | 3 2 | 2 1 | 26 | | -0.329931 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.067021 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.060356 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.060356 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.067021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9367 Printed all single excitations greater than 0.191310 Printed all double excitations greater than 0.058313 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.296216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296216 8.060452 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.005810879136234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2975 % Double Excitation Contribution : 8.7025 % ||T1||/||T2|| : 3.2390 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 | 40 | | 0.564927 | | 2 3 | 2 1 | 41 | | -0.331526 | | 3 2 | 1 1 | 25 | | 0.564927 | | 3 2 | 2 1 | 26 | | -0.331526 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.067365 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.060144 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.060144 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.067365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.191099 Printed all double excitations greater than 0.059000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 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= 0.378179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2939341183 7.9983542247 2 0.2972733770 8.0892200783 3 0.3766956327 10.2504095916 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.008092936439297 @@ 4 2 -107.004753677661554 @@ 4 3 -106.925331422010387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0536 % Double Excitation Contribution (+/-): 0.7209 % / 2.2254 % ||T1||/||T2|| : 5.7394 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 | 40 | | 0.573638 | | 2 3 | 2 1 | 41 | | -0.347385 | | 3 2 | 1 1 | 25 | | 0.573638 | | 3 2 | 2 1 | 26 | | -0.347385 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.034471 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.034471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.197032 Printed all double excitations greater than 0.034330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9342 % Double Excitation Contribution (+/-): 0.7558 % / 2.3101 % ||T1||/||T2|| : 5.6230 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 | 40 | | -0.583197 | | 2 3 | 2 1 | 41 | | 0.339885 | | 3 2 | 1 1 | 25 | | 0.583197 | | 3 2 | 2 1 | 26 | | -0.339885 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.035485 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.035485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.196910 Printed all double excitations greater than 0.035019 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7251 % Double Excitation Contribution (+/-): 0.9494 % / 2.3255 % ||T1||/||T2|| : 5.4347 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 | 40 | | 0.377893 | | 2 3 | 2 1 | 41 | | 0.556552 | | 3 2 | 1 1 | 25 | | 0.377872 | | 3 2 | 2 1 | 26 | | 0.556520 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | -0.007568 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | 0.007659 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | -0.007659 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | -0.007569 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.012746 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.016281 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.024061 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.010148 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010685 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.016560 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.010154 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.014750 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.016436 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.008215 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.009177 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.016905 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.019143 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.017287 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.019418 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.024892 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.028832 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.013350 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.011110 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.013513 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.014487 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.017584 | | 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.008175 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.011022 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.011350 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.007335 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.008122 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.011148 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.012150 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.007723 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.008640 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007976 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009401 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010686 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.016561 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.007879 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.009317 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.011362 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.029390 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.017288 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.019419 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.028834 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.013351 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.013514 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.017585 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.011873 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.029388 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.015465 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.021091 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.021764 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.011461 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.008789 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.007321 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.008455 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011150 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.013272 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.010372 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.011953 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.007450 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.008699 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.010516 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.012699 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.009316 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.011361 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.011874 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.015465 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.021766 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.008789 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.010155 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.017996 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021716 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.032675 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.015099 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.016416 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.007411 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.022543 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.011022 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.011349 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.007335 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.008122 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.011147 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.012149 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.007723 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.008640 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007976 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009401 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.007878 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.017995 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021714 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.032673 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.015098 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.016415 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.007411 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.022541 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.008455 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.013273 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.012746 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.016282 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.024063 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.010148 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.014751 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.016437 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.008215 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.009177 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.016906 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.019144 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.010373 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.011953 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.007451 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.008700 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.010517 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.012700 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.021092 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.024894 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.007322 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.011110 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.011461 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011150 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.014488 | | 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.008175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.196698 Printed all double excitations greater than 0.007239 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= 0.376696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293919 7.997950 2 0.297258 8.088814 3 0.376680 10.249975 Converged root to diff. 0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.925347395999381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0536 % Double Excitation Contribution (+/-): 0.7209 % / 2.2254 % ||T1||/||T2|| : 5.7393 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 | 40 | | 0.573646 | | 2 3 | 2 1 | 41 | | -0.347373 | | 3 2 | 1 1 | 25 | | 0.573646 | | 3 2 | 2 1 | 26 | | -0.347373 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.034471 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.034471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.197032 Printed all double excitations greater than 0.034330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9342 % Double Excitation Contribution (+/-): 0.7558 % / 2.3101 % ||T1||/||T2|| : 5.6230 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 | 40 | | -0.583197 | | 2 3 | 2 1 | 41 | | 0.339885 | | 3 2 | 1 1 | 25 | | 0.583197 | | 3 2 | 2 1 | 26 | | -0.339885 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.035485 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.035485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.196910 Printed all double excitations greater than 0.035019 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7251 % Double Excitation Contribution (+/-): 0.9493 % / 2.3255 % ||T1||/||T2|| : 5.4347 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 | 40 | | 0.377878 | | 2 3 | 2 1 | 41 | | 0.556560 | | 3 2 | 1 1 | 25 | | 0.377858 | | 3 2 | 2 1 | 26 | | 0.556528 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | -0.007568 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | 0.007659 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | -0.007659 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | -0.007569 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.012745 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.016281 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.024060 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.010147 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010685 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.016560 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.010154 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.014750 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.016437 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.008215 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.009177 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.016905 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.019143 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.017287 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.019418 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.024893 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.028833 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.013351 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.011110 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.013513 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.014487 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.017584 | | 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.008175 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.011022 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.011349 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.007335 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.008122 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.011148 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.012149 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.007723 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.008640 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007976 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009401 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010685 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.016560 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.007879 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.009317 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.011362 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.029389 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.017288 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.019419 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.028835 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.013351 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.013514 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.017585 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.011873 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.029388 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.015464 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.021090 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.021764 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.011460 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.008788 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.007321 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.008454 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011149 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.013271 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.010372 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.011953 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.007450 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.008700 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.010516 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.012699 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.009316 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.011362 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.011873 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.015465 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.021765 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.008789 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.010155 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.017996 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021716 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.032675 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.015099 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.016416 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.007411 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.022543 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.011021 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.011349 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.007335 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.008121 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.011147 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.012149 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.007722 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.008640 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007975 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009400 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.007878 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.017995 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021715 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.032673 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.015098 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.016415 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.007411 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.022542 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.008455 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.013272 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.012746 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.016282 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.024062 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.010148 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.014751 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.016438 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.008215 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.009178 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.016906 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.019144 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.010373 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.011953 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.007451 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.008700 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.010517 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.012700 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.021092 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.024894 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.007322 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.011111 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.011461 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011150 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.014488 | | 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.008175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.196698 Printed all double excitations greater than 0.007239 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= 0.297258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293985 7.999745 2 0.297359 8.091556 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= 0.297359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293986 7.999770 2 0.297360 8.091581 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.004666904651287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1515 % Double Excitation Contribution (+/-): 0.6955 % / 2.1530 % ||T1||/||T2|| : 5.8401 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 | 40 | | 0.573934 | | 2 3 | 2 1 | 41 | | -0.347500 | | 3 2 | 1 1 | 25 | | 0.573934 | | 3 2 | 2 1 | 26 | | -0.347500 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.033809 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.033809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.197131 Printed all double excitations greater than 0.033755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0342 % Double Excitation Contribution (+/-): 0.7286 % / 2.2372 % ||T1||/||T2|| : 5.7199 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 | 40 | | -0.583576 | | 2 3 | 2 1 | 41 | | 0.339927 | | 3 2 | 1 1 | 25 | | 0.583576 | | 3 2 | 2 1 | 26 | | -0.339927 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.034815 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.034815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.197012 Printed all double excitations greater than 0.034443 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.293986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293983 7.999684 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.008044051027326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1548 % Double Excitation Contribution (+/-): 0.6945 % / 2.1506 % ||T1||/||T2|| : 5.8436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.573951 | | 2 3 | 2 1 | 41 | | -0.347497 | | 3 2 | 1 1 | 25 | | 0.573951 | | 3 2 | 2 1 | 26 | | -0.347497 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.033778 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.033778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.197134 Printed all double excitations greater than 0.033735 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9809916788 Total MP2 energy: -107.2936209625 Total CC2 energy: -107.2981783428 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2128778 | 5.79270 | 46721.266 | 91.82 | | ^1A1 | 2 | 0.2654035 | 7.22200 | 58249.328 | 92.24 | | ^1A1 | 3 | 0.2707644 | 7.36787 | 59425.915 | 91.01 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2118264 | 5.76409 | 46490.513 | 96.75 | | ^3A1 | 2 | 0.2608084 | 7.09696 | 57240.828 | 97.33 | | ^3A1 | 3 | 0.2642293 | 7.19004 | 57991.622 | 97.19 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2010240 | 5.47014 | 44119.666 | 91.66 | | ^1B1 | 2 | 0.2782556 | 7.57172 | 61070.039 | 91.99 | | ^1B1 | 3 | 0.2845499 | 7.74300 | 62451.480 | 92.08 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2005965 | 5.45851 | 44025.835 | 96.95 | | ^3B1 | 2 | 0.2772980 | 7.54566 | 60859.877 | 96.93 | | ^3B1 | 3 | 0.2820120 | 7.67394 | 61894.478 | 97.08 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2010240 | 5.47014 | 44119.666 | 91.66 | | ^1B2 | 2 | 0.2782556 | 7.57172 | 61070.039 | 91.99 | | ^1B2 | 3 | 0.2845499 | 7.74300 | 62451.480 | 92.08 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2005965 | 5.45851 | 44025.835 | 96.95 | | ^3B2 | 2 | 0.2772980 | 7.54566 | 60859.877 | 96.93 | | ^3B2 | 3 | 0.2820120 | 7.67394 | 61894.478 | 97.08 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2654031 | 7.22199 | 58249.250 | 91.81 | | ^1A2 | 2 | 0.2666879 | 7.25695 | 58531.232 | 92.09 | | ^1A2 | 3 | 0.3411229 | 9.28243 | 74867.820 | 91.62 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2642317 | 7.19011 | 57992.150 | 97.18 | | ^3A2 | 2 | 0.2664018 | 7.24916 | 58468.444 | 97.05 | | ^3A2 | 3 | 0.3405674 | 9.26731 | 74745.904 | 96.86 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0853005875 2 ^1A1 -107.0327748723 3 ^1A1 -107.0274139467 1 ^3A1 -107.0863519795 2 ^3A1 -107.0373699359 3 ^3A1 -107.0339490664 1 ^1B1 -107.0971543511 2 ^1B1 -107.0199227701 3 ^1B1 -107.0136284581 1 ^3B1 -107.0975818791 2 ^3B1 -107.0208803379 3 ^3B1 -107.0161663492 1 ^1B2 -107.0971543511 2 ^1B2 -107.0199227701 3 ^1B2 -107.0136284581 1 ^3B2 -107.0975818791 2 ^3B2 -107.0208803379 3 ^3B2 -107.0161663492 1 ^1A2 -107.0327752302 2 ^1A2 -107.0314904232 3 ^1A2 -106.9570554532 1 ^3A2 -107.0339466616 2 ^3A2 -107.0317765060 3 ^3A2 -106.9576109412 Total SCF energy: -106.9809916788 Total RSTAR energy: -107.2981783428 Total CCSD energy: -107.2928984274 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2535309 | 6.89893 | 55643.605 | 95.28 | | ^1A1 | 2 | 0.2974554 | 8.09417 | 65283.917 | 95.21 | | ^1A1 | 3 | 0.3137292 | 8.53701 | 68855.603 | 95.05 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2506948 | 6.82175 | 55021.157 | 98.35 | | ^3A1 | 2 | 0.2887975 | 7.85858 | 63383.727 | 98.57 | | ^3A1 | 3 | 0.2943220 | 8.00891 | 64596.220 | 98.48 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2372512 | 6.45593 | 52070.620 | 95.08 | | ^1B1 | 2 | 0.3148811 | 8.56835 | 69108.421 | 95.31 | | ^1B1 | 3 | 0.3188686 | 8.67686 | 69983.566 | 95.25 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2348494 | 6.39058 | 51543.491 | 98.37 | | ^3B1 | 2 | 0.3124564 | 8.50237 | 68576.256 | 98.43 | | ^3B1 | 3 | 0.3148381 | 8.56718 | 69098.966 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2372512 | 6.45593 | 52070.620 | 95.08 | | ^1B2 | 2 | 0.3148811 | 8.56835 | 69108.421 | 95.31 | | ^1B2 | 3 | 0.3188686 | 8.67686 | 69983.566 | 95.25 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2348494 | 6.39058 | 51543.491 | 98.37 | | ^3B2 | 2 | 0.3124564 | 8.50237 | 68576.256 | 98.43 | | ^3B2 | 3 | 0.3148381 | 8.56718 | 69098.966 | 98.44 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2974547 | 8.09415 | 65283.762 | 95.03 | | ^1A2 | 2 | 0.2987240 | 8.12869 | 65562.340 | 95.27 | | ^1A2 | 3 | 0.3792294 | 10.31936 | 83231.236 | 95.18 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2943196 | 8.00884 | 64595.676 | 98.48 | | ^3A2 | 2 | 0.2982856 | 8.11676 | 65466.122 | 98.41 | | ^3A2 | 3 | 0.3781788 | 10.29077 | 83000.645 | 98.39 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0393675065 2 ^1A1 -106.9954430106 3 ^1A1 -106.9791692154 1 ^3A1 -107.0422035867 2 ^3A1 -107.0041009142 3 ^3A1 -106.9985763893 1 ^1B1 -107.0556472227 2 ^1B1 -106.9780172896 3 ^1B1 -106.9740298362 1 ^3B1 -107.0580489989 2 ^3B1 -106.9804420116 3 ^3B1 -106.9780603696 1 ^1B2 -107.0556472227 2 ^1B2 -106.9780172896 3 ^1B2 -106.9740298362 1 ^3B2 -107.0580489989 2 ^3B2 -106.9804420116 3 ^3B2 -106.9780603696 1 ^1A2 -106.9954437188 2 ^1A2 -106.9941744244 3 ^1A2 -106.9136690101 1 ^3A2 -106.9985788695 2 ^3A2 -106.9946128260 3 ^3A2 -106.9147196585 Total SCF energy: -106.9809916788 Total RSTAR energy: -107.2928984274 Total CC3 energy: -107.3020270547 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2488385 | 6.77124 | 54613.735 | 90.85 | | ^1A1 | 2 | 0.2962150 | 8.06042 | 65011.680 | 91.71 | | ^1A1 | 3 | 0.3088279 | 8.40363 | 67779.884 | 90.04 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2468893 | 6.71820 | 54185.939 | 96.42 | | ^3A1 | 2 | 0.2893558 | 7.87377 | 63506.266 | 97.32 | | ^3A1 | 3 | 0.2939780 | 7.99955 | 64520.710 | 97.15 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2342964 | 6.37553 | 51422.109 | 90.94 | | ^1B1 | 2 | 0.3120832 | 8.49222 | 68494.353 | 91.27 | | ^1B1 | 3 | 0.3178738 | 8.64979 | 69765.230 | 91.39 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2327831 | 6.33435 | 51089.975 | 96.75 | | ^3B1 | 2 | 0.3103996 | 8.44640 | 68124.844 | 96.80 | | ^3B1 | 3 | 0.3144547 | 8.55675 | 69014.826 | 96.94 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2342964 | 6.37553 | 51422.109 | 90.94 | | ^1B2 | 2 | 0.3120832 | 8.49222 | 68494.353 | 91.27 | | ^1B2 | 3 | 0.3178738 | 8.64979 | 69765.230 | 91.39 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2327831 | 6.33435 | 51089.975 | 96.75 | | ^3B2 | 2 | 0.3103996 | 8.44640 | 68124.844 | 96.80 | | ^3B2 | 3 | 0.3144547 | 8.55675 | 69014.826 | 96.94 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2962162 | 8.06045 | 65011.935 | 91.30 | | ^1A2 | 2 | 0.2975802 | 8.09757 | 65311.299 | 91.50 | | ^1A2 | 3 | 0.3774543 | 10.27105 | 82841.648 | 91.08 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2939830 | 7.99968 | 64521.811 | 97.15 | | ^3A2 | 2 | 0.2973602 | 8.09158 | 65263.009 | 97.03 | | ^3A2 | 3 | 0.3766797 | 10.24997 | 82671.628 | 96.73 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0531885655 2 ^1A1 -107.0058120427 3 ^1A1 -106.9931991747 1 ^3A1 -107.0551377465 2 ^3A1 -107.0126712113 3 ^3A1 -107.0080490670 1 ^1B1 -107.0677306846 2 ^1B1 -106.9899438153 3 ^1B1 -106.9841532733 1 ^3B1 -107.0692440000 2 ^3B1 -106.9916274221 3 ^3B1 -106.9875723657 1 ^1B2 -107.0677306846 2 ^1B2 -106.9899438153 3 ^1B2 -106.9841532733 1 ^3B2 -107.0692440000 2 ^3B2 -106.9916274221 3 ^3B2 -106.9875723657 1 ^1A2 -107.0058108791 2 ^1A2 -107.0044468781 3 ^1A2 -106.9245727290 1 ^3A2 -107.0080440510 2 ^3A2 -107.0046669047 3 ^3A2 -106.9253473960 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 15801.187 1630.394 Date and time (Linux) : Wed Oct 9 17:18:40 2019 Host name : nazare020.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 hours 23 minutes 23 seconds Total wall time used in DALTON: 27 minutes 11 seconds Date and time (Linux) : Wed Oct 9 17:18:40 2019 Host name : nazare020.cluster