************************************************************************ *************** 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 15:41:36 2019 Host name : nazare064.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/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=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.100 ******************************************************************* *********** 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: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/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 0.77045339 Isotope 1 5 : 0.00000000 0.00000000 -1.32954661 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 --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % 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 ---------------------------------------------------------------------- B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f] F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 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 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.3295466052 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7704533948 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 1.111272 0.000000 Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.111272 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 8.607659 0.000000 1.000000 0.000000 IC 8.607659 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 58712.72 MHz ( 1.958445 cm-1) @ Nuclear repulsion energy : 21.428571428571 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B s 4 5 B pz 7 6 B pz 10 7 B pz 13 8 B dxx 14 9 B dyy 17 10 B dzz 19 11 B dxx 20 12 B dyy 23 13 B dzz 25 14 B fxxz 28 15 B fyyz 33 16 B 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 B px 5 34 B px 8 35 B px 11 36 B dxz 16 37 B dxz 22 38 B fxxx 26 39 B fxyy 29 40 B 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 B py 6 50 B py 9 51 B py 12 52 B dyz 18 53 B dyz 24 54 B fxxy 27 55 B fyyy 32 56 B 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 B dxy 15 66 B dxy 21 67 B 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 0.28634753 0.72782277 2.42775544 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 0.64 seconds Total CPU time used in HERMIT: 0.67 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 -26.385885 -7.715483 -1.764054 -0.793330 -0.377956 -0.148392 Huckel EWMO eigenvalues for symmetry : 2 -0.784747 -0.255153 Huckel EWMO eigenvalues for symmetry : 3 -0.784747 -0.255153 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:41:36 2019 Host name : nazare064.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 14 @ 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 7 | 5 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 14 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 0.22 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -123.873441232 2.20D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.996950 @ MULPOP B 0.36; F -0.36; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.113128767 5.01D-01 -2.40D-01 5 1 1 0 Virial theorem: -V/T = 1.992923 @ MULPOP B -0.01; F 0.01; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -124.127593816 1.34D-01 -1.45D-02 5 1 1 0 Virial theorem: -V/T = 1.997309 @ MULPOP B -0.05; F 0.05; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -124.129048356 6.00D-02 -1.45D-03 5 1 1 0 Virial theorem: -V/T = 1.995626 @ MULPOP B -0.04; F 0.04; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -124.129242255 1.30D-02 -1.94D-04 5 1 1 0 Virial theorem: -V/T = 1.996365 @ MULPOP B -0.05; F 0.05; ----------------------------------------------------------------------------- @ 6 -124.129257259 2.01D-03 -1.50D-05 5 1 1 0 Virial theorem: -V/T = 1.996245 @ MULPOP B -0.05; F 0.05; ----------------------------------------------------------------------------- @ 7 -124.129257547 1.59D-04 -2.88D-07 5 1 1 0 Virial theorem: -V/T = 1.996262 @ MULPOP B -0.05; F 0.05; ----------------------------------------------------------------------------- @ 8 -124.129257549 2.18D-05 -2.13D-09 5 1 1 0 Virial theorem: -V/T = 1.996261 @ MULPOP B -0.05; F 0.05; ----------------------------------------------------------------------------- @ 9 -124.129257549 3.16D-06 -5.83D-11 5 1 1 0 Virial theorem: -V/T = 1.996261 @ MULPOP B -0.05; F 0.05; ----------------------------------------------------------------------------- @ 10 -124.129257549 8.08D-07 -2.13D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -124.129257549280 8.08D-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 : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.41363363 -7.67103830 -1.78715743 -0.91822038 -0.38570485 0.16514908 0.23139466 0.54186336 0.54209996 0.75807665 0.87677982 0.99299687 1.28199584 1.74964593 1.92280027 2.04441145 2.12753274 2.36328891 2.66400560 3.29476201 3.45807589 3.68686048 4.74131265 6.42984959 7.43015699 2 B1 -0.80875704 0.11096971 0.32872495 0.68295245 0.96328021 1.20169878 1.91712774 1.99159663 2.24521547 2.46687886 3.32845870 4.54647364 7.27523346 7.55897908 9.05995411 9.75293182 3 B2 -0.80875704 0.11096971 0.32872495 0.68295245 0.96328021 1.20169878 1.91712774 1.99159663 2.24521547 2.46687886 3.32845870 4.54647364 7.27523346 7.55897908 9.05995411 9.75293182 4 A2 0.54186336 1.74964593 2.04441145 2.66400560 7.43015699 8.92105615 E(LUMO) : 0.11096971 au (symmetry 3) - E(HOMO) : -0.38570485 au (symmetry 1) ------------------------------------------ gap : 0.49667457 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.386 0.079 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.129257549280 @ Nuclear repulsion: 21.428571428571 @ Electronic energy: -145.557828977851 @ Final gradient norm: 0.000000807921 Date and time (Linux) : Wed Oct 9 15:41:37 2019 Host name : nazare064.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 B :s 0.0015 0.9989 -0.0370 -0.0271 0.0014 0.0043 0.0597 2 B :s 0.0056 0.0034 0.2490 0.3978 0.7403 -0.0676 -0.1296 3 B :s 0.0000 0.0055 -0.0086 0.0013 -0.0298 -0.6246 -0.8265 4 B :s -0.0027 -0.0062 -0.0811 -0.1630 0.2547 2.9210 3.5272 5 B :pz -0.0001 0.0212 0.3149 0.4535 -0.5946 0.3407 0.0754 6 B :pz 0.0042 -0.0110 -0.1050 -0.1407 0.0733 -0.5543 0.9366 7 B :pz 0.0002 -0.0072 -0.1094 -0.1756 0.1146 0.9839 -1.0243 8 B :dxx -0.0001 -0.0010 -0.0126 -0.0132 0.0069 -0.0761 -0.1319 9 B :dyy -0.0001 -0.0010 -0.0126 -0.0132 0.0069 -0.0761 -0.1319 10 B :dzz 0.0001 0.0028 0.0196 0.0208 -0.0166 -0.1060 -0.0642 11 B :dxx 0.0001 0.0010 -0.0126 -0.0110 -0.0046 -0.4676 -0.6753 12 B :dyy 0.0001 0.0010 -0.0126 -0.0110 -0.0046 -0.4676 -0.6753 13 B :dzz 0.0010 0.0019 0.0056 0.0111 -0.0300 -0.4228 -0.6382 14 B :fxxz -0.0002 -0.0002 -0.0010 0.0010 0.0010 0.0458 -0.0622 15 B :fyyz -0.0002 -0.0002 -0.0010 0.0010 0.0010 0.0458 -0.0622 16 B :fzzz -0.0001 0.0010 0.0071 0.0075 -0.0024 0.0448 -0.0442 17 F :s 0.9945 -0.0005 -0.0067 -0.0011 -0.0051 -0.0202 0.0002 18 F :s -0.0184 0.0046 0.9202 -0.2552 -0.1260 -0.2647 0.0736 19 F :s 0.0074 -0.0020 -0.0005 -0.0011 0.0016 0.0833 -0.0347 20 F :s -0.0058 -0.0032 -0.1373 -0.2235 0.0008 -0.7081 0.0146 21 F :pz -0.0024 -0.0079 -0.1573 -0.9091 0.1584 -0.0834 -0.1048 22 F :pz 0.0012 0.0114 0.0222 0.0365 -0.0102 0.0543 0.1157 23 F :pz 0.0026 0.0029 0.0553 0.1058 -0.0142 -0.0999 0.1662 27 F :dxx 0.0031 -0.0011 0.0008 -0.0025 0.0028 0.0603 -0.0232 28 F :dyy 0.0031 -0.0011 0.0008 -0.0025 0.0028 0.0603 -0.0232 29 F :dzz 0.0029 -0.0018 0.0107 0.0141 -0.0004 0.0806 -0.0463 Orbital 8 9 10 11 12 13 14 1 B :s 0.0000 0.1700 -0.0981 0.3913 -0.1843 0.1408 -0.0000 2 B :s 0.0000 0.7531 -1.0118 2.1215 -1.1346 0.9647 -0.0000 3 B :s 0.0000 -0.4469 1.9700 0.1551 0.7176 -0.1837 0.0000 4 B :s 0.0000 1.1778 -3.8910 -0.9832 -1.4309 0.2134 -0.0000 5 B :pz 0.0000 0.1952 -0.0297 0.4325 2.0015 2.5432 0.0000 6 B :pz 0.0000 -1.4197 3.2178 0.8557 -4.4449 -2.9465 -0.0000 7 B :pz 0.0000 0.6880 -0.1411 -1.0055 -0.3548 -0.1682 -0.0000 8 B :dxx 0.0245 -0.0601 0.2526 0.0321 0.0888 0.0895 -0.1414 9 B :dyy -0.0245 -0.0601 0.2526 0.0321 0.0888 0.0895 0.1414 10 B :dzz 0.0000 -0.0693 0.3702 0.0008 -0.0325 -0.2835 0.0000 11 B :dxx -0.5104 -0.6245 1.0951 -0.1528 0.7665 -0.2827 0.1343 12 B :dyy 0.5104 -0.6245 1.0951 -0.1528 0.7665 -0.2827 -0.1343 13 B :dzz 0.0000 0.2278 2.3799 -0.2685 -0.1439 0.3759 -0.0000 14 B :fxxz -0.0163 0.0969 -0.1378 0.0003 0.3502 0.2777 -0.3726 15 B :fyyz 0.0163 0.0969 -0.1378 0.0003 0.3502 0.2777 0.3726 16 B :fzzz -0.0000 0.1449 -0.0478 -0.0371 0.2416 0.2275 0.0000 17 F :s 0.0000 0.0039 0.0372 0.0262 0.0583 -0.0060 -0.0000 18 F :s 0.0000 0.1145 -0.1070 -0.2994 0.3045 -0.1376 -0.0000 19 F :s 0.0000 0.0201 -0.0157 -0.4032 0.2732 0.2870 -0.0000 20 F :s -0.0000 -0.8073 -3.7006 1.3264 -0.0175 -2.0893 0.0000 21 F :pz -0.0000 -0.2842 -0.1409 0.0855 0.0577 0.6637 -0.0000 22 F :pz 0.0000 -0.0798 0.2083 -0.5853 -1.1811 0.1380 0.0000 23 F :pz 0.0000 0.1085 1.0062 1.5604 1.1679 -0.5990 0.0000 24 F :dxx -0.0037 0.0011 -0.0047 -0.0453 0.0141 0.0240 -0.0053 25 F :dyy 0.0037 0.0011 -0.0047 -0.0453 0.0141 0.0240 0.0053 26 F :dzz 0.0000 0.0004 -0.0061 -0.0279 0.0240 0.0237 0.0000 27 F :dxx -0.0097 0.0063 0.0259 -0.2885 0.1893 0.1553 -0.1883 28 F :dyy 0.0097 0.0063 0.0259 -0.2885 0.1893 0.1553 0.1883 29 F :dzz 0.0000 0.0615 -0.0976 -0.3051 0.3394 0.4168 -0.0000 30 F :fxxz 0.0006 0.0114 -0.0119 0.0367 0.0801 -0.0008 -0.0026 31 F :fyyz -0.0006 0.0114 -0.0119 0.0367 0.0801 -0.0008 0.0026 32 F :fzzz 0.0000 0.0010 -0.0002 0.0427 0.0600 -0.0202 -0.0000 Orbital 15 1 B :s 0.2943 2 B :s 0.4437 3 B :s -4.1560 4 B :s 3.2385 5 B :pz 1.7596 6 B :pz -8.3738 7 B :pz -0.4809 8 B :dxx -0.4853 9 B :dyy -0.4853 10 B :dzz -0.8993 11 B :dxx -1.2002 12 B :dyy -1.2002 13 B :dzz -2.8261 14 B :fxxz 0.2712 15 B :fyyz 0.2712 16 B :fzzz 0.1279 17 F :s -0.3436 18 F :s -1.4708 19 F :s -0.9173 20 F :s 13.6524 21 F :pz 0.1435 22 F :pz -0.6454 23 F :pz -3.2417 24 F :dxx -0.0436 25 F :dyy -0.0436 26 F :dzz -0.0645 27 F :dxx -0.7384 28 F :dyy -0.7384 29 F :dzz -0.6052 30 F :fxxz 0.0409 31 F :fyyz 0.0409 32 F :fzzz 0.0189 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.3184 -0.6394 -0.3137 0.0613 -0.9199 -4.5603 0.0000 2 B :px 0.1033 0.4624 -1.8298 0.6444 0.8859 7.2842 -0.0000 3 B :px 0.0914 -0.7612 1.2384 0.0080 -0.3465 0.7617 -0.0000 4 B :dxz -0.0418 0.0100 -0.0259 -0.0507 -0.1458 0.0356 0.0000 5 B :dxz -0.0183 -0.0108 0.1035 1.4626 -0.8253 0.5065 -0.0000 6 B :fxxx -0.0010 -0.0370 0.1139 -0.0312 -0.0913 -0.4905 -0.2040 7 B :fxyy -0.0010 -0.0370 0.1139 -0.0312 -0.0913 -0.4905 0.6121 8 B :fxzz -0.0137 -0.0341 0.1208 0.0312 -0.2126 -0.4403 0.0000 9 F :px -0.9155 0.3217 0.1748 -0.3034 -0.2022 0.1200 0.0000 10 F :px -0.0076 -0.0588 -0.0091 -0.1880 -1.1151 0.3178 -0.0000 11 F :px 0.0249 0.1669 0.1190 -0.6855 2.2994 -1.1194 0.0000 12 F :dxz 0.0063 0.0023 0.0079 -0.0125 0.0233 -0.0071 -0.0000 13 F :dxz 0.0214 0.0036 0.0251 0.0387 -0.0281 0.0942 0.0000 14 F :fxxx 0.0005 0.0049 0.0004 0.0126 0.0760 -0.0157 -0.0015 15 F :fxyy 0.0005 0.0049 0.0004 0.0126 0.0760 -0.0157 0.0044 16 F :fxzz -0.0032 0.0048 0.0012 0.0122 0.0795 -0.0329 0.0000 Orbital 8 9 10 11 1 B :px -0.3875 -0.4417 -0.2717 0.7632 2 B :px 0.3850 0.8602 5.5946 -0.2381 3 B :px -0.0413 0.1762 -0.6167 -0.0437 4 B :dxz 0.9403 0.0052 -0.0309 0.9784 5 B :dxz -0.9246 0.6155 0.2163 0.5852 6 B :fxxx -0.0615 -0.2093 -0.8631 -0.0023 7 B :fxyy -0.0615 -0.2093 -0.8631 -0.0023 8 B :fxzz -0.2037 0.8124 -0.7712 0.6775 9 F :px -0.3551 0.0278 0.1072 -1.3388 10 F :px -0.0064 -0.9232 0.0269 1.6134 11 F :px 0.9562 -0.6054 -0.4094 -1.1849 12 F :dxz -0.0126 -0.0356 -0.0001 -0.0082 13 F :dxz -0.3969 0.0073 0.0750 1.4180 14 F :fxxx -0.0030 0.0538 0.0037 -0.1330 15 F :fxyy -0.0030 0.0538 0.0037 -0.1330 16 F :fxzz -0.0078 0.0236 0.0045 -0.1449 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.3184 -0.6394 -0.3137 0.0613 -0.9199 -4.5603 0.0000 2 B :py 0.1033 0.4624 -1.8298 0.6444 0.8859 7.2842 -0.0000 3 B :py 0.0914 -0.7612 1.2384 0.0080 -0.3465 0.7617 0.0000 4 B :dyz -0.0418 0.0100 -0.0259 -0.0507 -0.1458 0.0356 0.0000 5 B :dyz -0.0183 -0.0108 0.1035 1.4626 -0.8253 0.5065 -0.0000 6 B :fxxy -0.0010 -0.0370 0.1139 -0.0312 -0.0913 -0.4905 0.6121 7 B :fyyy -0.0010 -0.0370 0.1139 -0.0312 -0.0913 -0.4905 -0.2040 8 B :fyzz -0.0137 -0.0341 0.1208 0.0312 -0.2126 -0.4403 0.0000 9 F :py -0.9155 0.3217 0.1748 -0.3034 -0.2022 0.1200 0.0000 10 F :py -0.0076 -0.0588 -0.0091 -0.1880 -1.1151 0.3178 -0.0000 11 F :py 0.0249 0.1669 0.1190 -0.6855 2.2994 -1.1194 0.0000 12 F :dyz 0.0063 0.0023 0.0079 -0.0125 0.0233 -0.0071 -0.0000 13 F :dyz 0.0214 0.0036 0.0251 0.0387 -0.0281 0.0942 -0.0000 14 F :fxxy 0.0005 0.0049 0.0004 0.0126 0.0760 -0.0157 0.0044 15 F :fyyy 0.0005 0.0049 0.0004 0.0126 0.0760 -0.0157 -0.0015 16 F :fyzz -0.0032 0.0048 0.0012 0.0122 0.0795 -0.0329 0.0000 Orbital 8 9 10 11 1 B :py -0.3875 -0.4417 -0.2717 0.7632 2 B :py 0.3850 0.8602 5.5946 -0.2381 3 B :py -0.0413 0.1762 -0.6167 -0.0437 4 B :dyz 0.9403 0.0052 -0.0309 0.9784 5 B :dyz -0.9246 0.6155 0.2163 0.5852 6 B :fxxy -0.0615 -0.2093 -0.8631 -0.0023 7 B :fyyy -0.0615 -0.2093 -0.8631 -0.0023 8 B :fyzz -0.2037 0.8124 -0.7712 0.6775 9 F :py -0.3551 0.0278 0.1072 -1.3388 10 F :py -0.0064 -0.9232 0.0269 1.6134 11 F :py 0.9562 -0.6054 -0.4094 -1.1849 12 F :dyz -0.0126 -0.0356 -0.0001 -0.0082 13 F :dyz -0.3969 0.0073 0.0750 1.4180 14 F :fxxy -0.0030 0.0538 0.0037 -0.1330 15 F :fyyy -0.0030 0.0538 0.0037 -0.1330 16 F :fyzz -0.0078 0.0236 0.0045 -0.1449 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :dxy 0.0491 0.2829 1.1353 0.2729 0.1465 0.0652 2 B :dxy -1.0209 -0.2686 -0.5870 0.0836 -0.0283 0.0713 3 B :fxyz -0.0327 0.7451 -0.3180 0.7541 0.1902 0.1803 4 F :dxy -0.0074 0.0106 -0.0021 0.0082 -0.1482 1.1669 5 F :dxy -0.0193 0.3766 0.0466 -1.0702 -0.0314 -0.6949 6 F :fxyz 0.0012 0.0051 -0.0144 -0.0050 1.0123 0.1646 Total CPU time used in SIRIUS : 0.43 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 15:41:37 2019 Host name : nazare064.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 : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster MP2 energy : -124.4769837068236171 Iter. 1: Coupled cluster CC2 energy : -124.4768308799407350 Iter. 2: Coupled cluster CC2 energy : -124.4801484816515256 Iter. 3: Coupled cluster CC2 energy : -124.4810214662552141 Iter. 4: Coupled cluster CC2 energy : -124.4809179876864249 Iter. 5: Coupled cluster CC2 energy : -124.4809162153840134 Iter. 6: Coupled cluster CC2 energy : -124.4809230070158321 Iter. 7: Coupled cluster CC2 energy : -124.4809232263289545 Iter. 8: Coupled cluster CC2 energy : -124.4809230871039460 Iter. 9: Coupled cluster CC2 energy : -124.4809230952237158 CC2 energy converged to within 0.10D-07 is -124.480923095224 Final 2-norm of the CC vector function: 9.42115472D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1292575493 Total MP2 energy: -124.4769837068 Total CC2 energy: -124.4809230952 +--------------------------------------------+ ! 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: 27462 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.151 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3402058229 9.2574713569 2 0.4073148301 11.0836003359 3 0.5356739388 14.5764293598 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.140717272343352 @@ 1 2 -124.073608265138517 @@ 1 3 -123.945249156430023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3277 % Double Excitation Contribution : 2.6723 % ||T1||/||T2|| : 6.0350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.964634 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.072433 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.062455 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.038937 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.040548 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.038021 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.038021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.197310 Printed all double excitations greater than 0.032694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7462 % Double Excitation Contribution : 2.2538 % ||T1||/||T2|| : 6.5856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.965818 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.040837 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.081788 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.046905 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.046904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.197733 Printed all double excitations greater than 0.030025 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3074 % Double Excitation Contribution : 4.6926 % ||T1||/||T2|| : 4.5067 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 | 136 | | -0.635417 | | 2 2 | 2 1 | 137 | | -0.257984 | | 3 3 | 1 1 | 151 | | 0.635401 | | 3 3 | 2 1 | 152 | | 0.257992 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.061715 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.054542 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.061711 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.054545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.195251 Printed all double excitations greater than 0.043325 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.151 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3050020041 8.2995267177 2 0.3522064467 9.5840249411 3 0.5014337008 13.6447050883 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.175921091148993 @@ 1 2 -124.128716648572180 @@ 1 3 -123.979489394422089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4459 % Double Excitation Contribution (+/-): 0.1256 % / 0.4285 % ||T1||/||T2|| : 13.3971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.960715 | | 1 1 | 4 5 | 112 | | -0.234710 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.028444 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.026282 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.016836 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.016836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199445 Printed all double excitations greater than 0.014887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6792 % Double Excitation Contribution (+/-): 0.0498 % / 0.2710 % ||T1||/||T2|| : 17.6277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.980353 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.024396 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.013401 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.016041 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.013349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.199679 Printed all double excitations greater than 0.011328 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5879 % Double Excitation Contribution (+/-): 0.6623 % / 0.7497 % ||T1||/||T2|| : 8.3557 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 | 136 | | 0.629097 | | 2 2 | 2 1 | 137 | | 0.278565 | | 3 3 | 1 1 | 151 | | 0.628811 | | 3 3 | 2 1 | 152 | | 0.278446 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.043629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198583 Printed all double excitations greater than 0.023766 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 76 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2565854723 6.9820458700 2 0.4293643818 11.6835991583 3 0.6255118820 17.0210441480 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.224337622902084 @@ 2 2 -124.051558713456970 @@ 2 3 -123.855411213259188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1776 % Double Excitation Contribution : 2.8224 % ||T1||/||T2|| : 5.8678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.949567 | | 2 1 | 2 5 | 62 | | 0.239429 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.058448 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.040271 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.044603 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.036023 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.062334 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.044603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.197157 Printed all double excitations greater than 0.033600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0076 % Double Excitation Contribution : 2.9924 % ||T1||/||T2|| : 5.6937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.242994 | | 2 1 | 2 5 | 62 | | 0.944146 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.063434 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.104652 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.034993 | | 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.041828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.196985 Printed all double excitations greater than 0.034597 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3443 % Double Excitation Contribution : 5.6557 % ||T1||/||T2|| : 4.0843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.235777 | | 2 1 | 1 4 | 46 | | 0.873498 | | 2 1 | 2 4 | 47 | | 0.324798 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 16 5 3 | 62 70 | 7514 | -0.053865 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.084299 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.074902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194262 Printed all double excitations greater than 0.047564 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 76 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1486348344 4.0445595847 2 0.4056323899 11.0378188101 3 0.6048981055 16.4601147571 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.332288260866022 @@ 2 2 -124.075290705303345 @@ 2 3 -123.876024989708000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7021 % Double Excitation Contribution (+/-): 0.0617 % / 0.2362 % ||T1||/||T2|| : 18.2945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.890133 | | 2 1 | 2 5 | 62 | | 0.447026 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.014550 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.016310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199702 Printed all double excitations greater than 0.010916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5006 % Double Excitation Contribution (+/-): 0.0801 % / 0.4193 % ||T1||/||T2|| : 14.1150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.442594 | | 2 1 | 2 5 | 62 | | 0.886829 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.016326 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.024310 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.024873 | | 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.018756 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.014179 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.016676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199500 Printed all double excitations greater than 0.014134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1014 % Double Excitation Contribution (+/-): 0.6101 % / 1.2885 % ||T1||/||T2|| : 7.1883 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 | | 0.892875 | | 2 1 | 2 4 | 47 | | 0.391070 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.035317 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.033148 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.037578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198092 Printed all double excitations greater than 0.027558 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2565854723 6.9820458700 2 0.4293643818 11.6835991583 3 0.6255118820 17.0210441480 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.224337622902084 @@ 3 2 -124.051558713456984 @@ 3 3 -123.855411213259202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1776 % Double Excitation Contribution : 2.8224 % ||T1||/||T2|| : 5.8678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.949567 | | 3 1 | 2 5 | 62 | | 0.239429 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.058448 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.040271 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.044603 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.036023 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.062334 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.044603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.197157 Printed all double excitations greater than 0.033600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0076 % Double Excitation Contribution : 2.9924 % ||T1||/||T2|| : 5.6937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.242994 | | 3 1 | 2 5 | 62 | | 0.944146 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.063434 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.104652 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.034993 | | 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.041828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.196985 Printed all double excitations greater than 0.034597 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3443 % Double Excitation Contribution : 5.6557 % ||T1||/||T2|| : 4.0843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.235777 | | 3 1 | 1 4 | 46 | | 0.873498 | | 3 1 | 2 4 | 47 | | 0.324798 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 16 5 3 | 62 70 | 7514 | -0.053865 | | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.074902 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.084299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194262 Printed all double excitations greater than 0.047564 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1486348344 4.0445595847 2 0.4056323899 11.0378188101 3 0.6048981055 16.4601147571 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.332288260866022 @@ 3 2 -124.075290705303360 @@ 3 3 -123.876024989708000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7021 % Double Excitation Contribution (+/-): 0.0617 % / 0.2362 % ||T1||/||T2|| : 18.2945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.890133 | | 3 1 | 2 5 | 62 | | 0.447026 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.014550 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.016310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199702 Printed all double excitations greater than 0.010916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5006 % Double Excitation Contribution (+/-): 0.0801 % / 0.4193 % ||T1||/||T2|| : 14.1150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.442594 | | 3 1 | 2 5 | 62 | | 0.886829 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.016326 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.016676 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.024310 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.024873 | | 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.018756 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.014179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199500 Printed all double excitations greater than 0.014134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1014 % Double Excitation Contribution (+/-): 0.6101 % / 1.2885 % ||T1||/||T2|| : 7.1883 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 | | 0.892875 | | 3 1 | 2 4 | 47 | | 0.391070 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.037578 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.035317 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.033148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198092 Printed all double excitations greater than 0.027558 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5344768901 14.5438560066 2 0.5356737010 14.5764228881 3 0.6186377686 16.8339900086 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.946446205171355 @@ 4 2 -123.945249394260713 @@ 4 3 -123.862285326609552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9935 % Double Excitation Contribution : 5.0065 % ||T1||/||T2|| : 4.3559 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 | 46 | | -0.633311 | | 2 3 | 2 1 | 47 | | -0.259540 | | 3 2 | 1 1 | 31 | | 0.633311 | | 3 2 | 2 1 | 32 | | 0.259540 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.056097 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.056097 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.056097 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.056097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.194929 Printed all double excitations greater than 0.044750 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3968 % Double Excitation Contribution : 5.6032 % ||T1||/||T2|| : 4.1045 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 | 46 | | 0.632361 | | 2 3 | 2 1 | 47 | | 0.256758 | | 3 2 | 1 1 | 31 | | 0.632361 | | 3 2 | 2 1 | 32 | | 0.256758 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.058274 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.058274 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.064564 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.064564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.194316 Printed all double excitations greater than 0.047342 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0763 % Double Excitation Contribution : 5.9237 % ||T1||/||T2|| : 3.9851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.967689 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.175010 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.060737 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.060737 | | 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.060794 | | 2 1 3 1 | 7 14 1 3 | 52 68 | 15736 | 0.068862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.193986 Printed all double excitations greater than 0.048677 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5177152024 14.0877472835 2 0.5335762644 14.5193487346 3 0.6029714453 16.4076876659 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.963207892836564 @@ 4 2 -123.947346830872007 @@ 4 3 -123.877951649917222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4763 % Double Excitation Contribution (+/-): 0.4117 % / 1.1120 % ||T1||/||T2|| : 8.0392 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 | 46 | | 0.630117 | | 2 3 | 2 1 | 47 | | 0.267940 | | 3 2 | 1 1 | 31 | | 0.630117 | | 3 2 | 2 1 | 32 | | 0.267940 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.026398 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.026398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.198470 Printed all double excitations greater than 0.024688 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2077 % Double Excitation Contribution (+/-): 0.4488 % / 1.3436 % ||T1||/||T2|| : 7.4022 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 | 46 | | 0.644307 | | 2 3 | 2 1 | 47 | | 0.262831 | | 3 2 | 1 1 | 31 | | -0.644307 | | 3 2 | 2 1 | 32 | | -0.262831 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.031713 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.031713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198200 Printed all double excitations greater than 0.026776 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5667 % Double Excitation Contribution (+/-): 0.0679 % / 0.3654 % ||T1||/||T2|| : 15.1580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.982000 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.021285 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.020833 | | 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.019410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.199566 Printed all double excitations greater than 0.013166 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -124.4809230952237158 Iter. 1: Coupled cluster CCSD energy : -124.4815957475942980 Iter. 2: Coupled cluster CCSD energy : -124.4892068506717209 Iter. 3: Coupled cluster CCSD energy : -124.4896889358450665 Iter. 4: Coupled cluster CCSD energy : -124.4893786080664029 Iter. 5: Coupled cluster CCSD energy : -124.4894195473517868 Iter. 6: Coupled cluster CCSD energy : -124.4894056429154716 Iter. 7: Coupled cluster CCSD energy : -124.4894058791685438 Iter. 8: Coupled cluster CCSD energy : -124.4894060101313329 Iter. 9: Coupled cluster CCSD energy : -124.4894060550568469 Iter. 10: Coupled cluster CCSD energy : -124.4894059952504932 Iter. 11: Coupled cluster CCSD energy : -124.4894060049468436 CCSD energy converged to within 0.10D-07 is -124.489406004947 Final 2-norm of the CC vector function: 6.99720223D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1292575493 Total RSTAR energy: -124.4809230952 Total CCSD energy: -124.4894060049 +--------------------------------------------+ ! 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: 27462 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 0.3416036685 9.2955086702 2 0.4027491237 10.9593611456 3 0.4701938253 12.7946248334 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.147802336478293 @@ 1 2 -124.086656881234802 @@ 1 3 -124.019212179647340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4914 % Double Excitation Contribution : 4.5086 % ||T1||/||T2|| : 4.6021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.956819 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.086989 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.078293 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.077407 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.049323 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.050530 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.050530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.195439 Printed all double excitations greater than 0.042467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7854 % Double Excitation Contribution : 6.2146 % ||T1||/||T2|| : 3.8847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.945894 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.061383 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.111475 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.106123 | | 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | 0.058651 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.106123 | | 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | 0.058651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.193686 Printed all double excitations greater than 0.049858 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.8662 % Double Excitation Contribution : 68.1338 % ||T1||/||T2|| : 0.6839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.426416 | | 2 2 | 1 1 | 136 | | 0.234235 | | 3 3 | 1 1 | 151 | | -0.234235 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.389800 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.411138 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.389800 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.411138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.112900 Printed all double excitations greater than 0.165086 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 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 0.3089393416 8.4066671208 2 0.3573366798 9.7236256854 3 0.5017084467 13.6521813056 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.180466663387023 @@ 1 2 -124.132069325180737 @@ 1 3 -123.987697558207529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0604 % Double Excitation Contribution (+/-): 0.1470 % / 0.7926 % ||T1||/||T2|| : 10.2677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.961792 | | 1 1 | 4 5 | 112 | | -0.229737 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.037061 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.037673 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.023261 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.023261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199058 Printed all double excitations greater than 0.019387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3439 % Double Excitation Contribution (+/-): 0.0516 % / 0.6045 % ||T1||/||T2|| : 12.3053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.980981 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.035379 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.025398 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.020718 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.018232 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.024296 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.024296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199343 Printed all double excitations greater than 0.016200 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3905 % Double Excitation Contribution (+/-): 0.6209 % / 0.9886 % ||T1||/||T2|| : 7.8186 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 | 136 | | 0.623671 | | 2 2 | 2 1 | 137 | | 0.285812 | | 3 3 | 1 1 | 151 | | 0.623487 | | 3 3 | 2 1 | 152 | | 0.285730 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.034532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198384 Printed all double excitations greater than 0.025373 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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 0.2559528184 6.9648304802 2 0.4260227498 11.5926687273 3 0.6247055564 16.9991029135 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.233453186581087 @@ 2 2 -124.063383255137083 @@ 2 3 -123.864700448541058 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9435 % Double Excitation Contribution : 5.0565 % ||T1||/||T2|| : 4.3332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.937704 | | 2 1 | 2 5 | 62 | | 0.240099 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.085975 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.047746 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.059098 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.045079 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.098328 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.059098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.194878 Printed all double excitations greater than 0.044973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2867 % Double Excitation Contribution : 7.7133 % ||T1||/||T2|| : 3.4590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.231322 | | 2 1 | 2 5 | 62 | | 0.921044 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.078268 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.199283 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.057195 | | 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.068140 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.059960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.192132 Printed all double excitations greater than 0.055546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.0580 % Double Excitation Contribution : 43.9420 % ||T1||/||T2|| : 1.1295 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 | 76 | | -0.644154 | | 2 1 | 1 4 | 46 | | 0.304887 | | 2 1 | 3 5 | 63 | | -0.153742 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.486915 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.367723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.149744 Printed all double excitations greater than 0.132578 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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 3 6.13320926D-01 9.91600664D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15352253 2 0.40775999 3 0.61332093 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 9.916007D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1535226572 4.1775640101 2 0.4077600267 11.0957147515 3 0.6138499437 16.7037066646 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.335883347743149 @@ 2 2 -124.081645978263438 @@ 2 3 -123.875556061271610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4940 % Double Excitation Contribution (+/-): 0.0656 % / 0.4403 % ||T1||/||T2|| : 14.0229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.889508 | | 2 1 | 2 5 | 62 | | 0.446015 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.024052 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.022448 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.021044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199493 Printed all double excitations greater than 0.014226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9969 % Double Excitation Contribution (+/-): 0.0950 % / 0.9080 % ||T1||/||T2|| : 9.9345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.439337 | | 2 1 | 2 5 | 62 | | 0.885894 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.020057 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.041731 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.038444 | | 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.034225 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.021816 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.026204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198994 Printed all double excitations greater than 0.020031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2840 % Double Excitation Contribution (+/-): 0.5055 % / 2.2106 % ||T1||/||T2|| : 5.9848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.309217 | | 2 1 | 1 4 | 46 | | 0.838703 | | 2 1 | 2 4 | 47 | | 0.383517 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.067133 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.049549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197265 Printed all double excitations greater than 0.032961 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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 0.2559528184 6.9648304802 2 0.4260227498 11.5926687273 3 0.6247055564 16.9991029135 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.233453186581102 @@ 3 2 -124.063383255137069 @@ 3 3 -123.864700448541058 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9435 % Double Excitation Contribution : 5.0565 % ||T1||/||T2|| : 4.3332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.937704 | | 3 1 | 2 5 | 62 | | 0.240099 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.085975 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.047746 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.059098 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.045079 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.098328 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.059098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.194878 Printed all double excitations greater than 0.044973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2867 % Double Excitation Contribution : 7.7133 % ||T1||/||T2|| : 3.4590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.231322 | | 3 1 | 2 5 | 62 | | 0.921044 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.078268 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.199283 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.057195 | | 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.068140 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.059960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.192132 Printed all double excitations greater than 0.055546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.0580 % Double Excitation Contribution : 43.9420 % ||T1||/||T2|| : 1.1295 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 | 82 | | -0.644154 | | 3 1 | 1 4 | 46 | | 0.304887 | | 3 1 | 3 5 | 63 | | -0.153742 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.486915 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.367723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.149744 Printed all double excitations greater than 0.132578 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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 3 6.13320926D-01 9.91600664D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.15352253 2 0.40775999 3 0.61332093 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 9.916007D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1535226574 4.1775640142 2 0.4077600267 11.0957147511 3 0.6138499440 16.7037066723 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.335883347593366 @@ 3 2 -124.081645978280775 @@ 3 3 -123.875556060988217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4940 % Double Excitation Contribution (+/-): 0.0656 % / 0.4403 % ||T1||/||T2|| : 14.0229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.889508 | | 3 1 | 2 5 | 62 | | 0.446015 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.024052 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.022448 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.021044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199493 Printed all double excitations greater than 0.014226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9969 % Double Excitation Contribution (+/-): 0.0950 % / 0.9080 % ||T1||/||T2|| : 9.9345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.439337 | | 3 1 | 2 5 | 62 | | 0.885894 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.020056 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.026204 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.041731 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.038444 | | 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.034225 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.021816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198994 Printed all double excitations greater than 0.020031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2840 % Double Excitation Contribution (+/-): 0.5055 % / 2.2106 % ||T1||/||T2|| : 5.9848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.309218 | | 3 1 | 1 4 | 46 | | 0.838702 | | 3 1 | 2 4 | 47 | | 0.383517 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.067133 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.049549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197265 Printed all double excitations greater than 0.032961 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 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 0.4701947467 12.7946499051 2 0.5376746034 14.6308702142 3 0.5480911860 14.9143198439 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.019211258278943 @@ 4 2 -123.951731401505867 @@ 4 3 -123.941314818964401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.2438 % Double Excitation Contribution : 75.7562 % ||T1||/||T2|| : 0.5657 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 | 46 | | -0.204297 | | 3 2 | 1 1 | 31 | | -0.204297 | | 4 1 | 1 5 | 25 | | -0.371941 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.679978 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.358616 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.358616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.098476 Printed all double excitations greater than 0.174076 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1785 % Double Excitation Contribution : 5.8215 % ||T1||/||T2|| : 4.0222 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 | 46 | | -0.625619 | | 2 3 | 2 1 | 47 | | -0.267429 | | 3 2 | 1 1 | 31 | | 0.625619 | | 3 2 | 2 1 | 32 | | 0.267429 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.048414 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.048414 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.048414 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.048414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.194091 Printed all double excitations greater than 0.048256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9427 % Double Excitation Contribution : 14.0573 % ||T1||/||T2|| : 2.4726 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 | 46 | | 0.579578 | | 2 3 | 2 1 | 47 | | 0.244960 | | 3 2 | 1 1 | 31 | | 0.579578 | | 3 2 | 2 1 | 32 | | 0.244960 | | 4 1 | 1 5 | 25 | | -0.234990 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.236281 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.118061 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.118061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.185411 Printed all double excitations greater than 0.074986 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 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 0.4692847452 12.7698875050 2 0.5198133083 14.1448396506 3 0.5482767529 14.9193693767 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.020121259763869 @@ 4 2 -123.969592696609965 @@ 4 3 -123.941129252039758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.1619 % Double Excitation Contribution (+/-): 0.6165 % / 63.2216 % ||T1||/||T2|| : 0.7526 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 | 46 | | 0.387899 | | 2 3 | 2 1 | 47 | | 0.167728 | | 3 2 | 1 1 | 31 | | -0.387899 | | 3 2 | 2 1 | 32 | | -0.167728 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.615682 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.330121 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.330121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.120269 Printed all double excitations greater than 0.159798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2997 % Double Excitation Contribution (+/-): 0.3938 % / 1.3065 % ||T1||/||T2|| : 7.6036 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 | 46 | | 0.625430 | | 2 3 | 2 1 | 47 | | 0.276835 | | 3 2 | 1 1 | 31 | | 0.625430 | | 3 2 | 2 1 | 32 | | 0.276835 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.010134 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.010134 | | 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | -0.014008 | | 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | 0.008913 | | 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | 0.007349 | | 4 2 2 1 | 3 2 1 5 | 78 62 | (-) 6666 | -0.009067 | | 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.005830 | | 1 2 3 1 | 25 1 1 3 | 106 31 | (-) 3346 | 0.005297 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (+) 6583 | 0.005791 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | 0.013731 | | 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.008617 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (+) 8161 | 0.005791 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | -0.013731 | | 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.008617 | | 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | 0.005830 | | 3 1 1 2 | 1 4 3 1 | 31 79 | (-) 8455 | -0.005297 | | 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | -0.007349 | | 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | -0.014008 | | 3 1 1 2 | 2 9 5 1 | 62 84 | (-) 9026 | -0.009067 | | 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.008913 | | 4 1 1 1 | 4 15 3 3 | 16 69 | (-) 15760 | 0.006450 | | 4 1 1 1 | 5 15 3 3 | 17 69 | (-) 15761 | 0.005487 | | 4 1 1 1 | 6 3 5 4 | 30 84 | (-) 16674 | 0.007954 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.016927 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.016813 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | -0.005860 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | 0.010498 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (+) 16726 | -0.017312 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.011821 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | -0.005370 | | 4 1 1 1 | 6 4 4 4 | 24 85 | (+) 16728 | 0.006643 | | 4 1 1 1 | 6 4 4 4 | 24 85 | (-) 16728 | -0.006883 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | -0.005631 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.007795 | | 4 1 1 1 | 2 4 5 4 | 26 85 | (+) 16730 | 0.007023 | | 4 1 1 1 | 2 4 5 4 | 26 85 | (-) 16730 | -0.006451 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.018369 | | 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | 0.010906 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | 0.009214 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | -0.012114 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.009840 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.011658 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | 0.011901 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | -0.014828 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.011337 | | 4 1 1 1 | 6 7 1 4 | 6 88 | (-) 16890 | 0.006298 | | 4 1 1 1 | 1 7 2 4 | 7 88 | (+) 16891 | -0.009761 | | 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | 0.007251 | | 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | -0.008463 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | -0.005464 | | 4 1 1 1 | 4 18 2 5 | 10 126 | (+) 19174 | 0.007021 | | 4 1 1 1 | 4 18 2 5 | 10 126 | (-) 19174 | -0.009358 | | 4 1 1 1 | 2 18 3 5 | 14 126 | (+) 19178 | -0.009790 | | 4 1 1 1 | 2 18 3 5 | 14 126 | (-) 19178 | 0.011443 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.018369 | | 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | 0.010906 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | -0.012114 | | 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.011658 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.023299 | | 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | 0.012907 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | -0.014991 | | 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.015856 | | 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | 0.006235 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | 0.011901 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | -0.014828 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.011337 | | 4 1 1 1 | 3 21 4 5 | 21 129 | (-) 19365 | -0.006298 | | 4 1 1 1 | 4 21 4 5 | 22 129 | (+) 19366 | -0.009761 | | 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | 0.007251 | | 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | -0.008463 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.009895 | | 4 1 1 1 | 2 22 1 5 | 2 130 | (-) 19406 | 0.007318 | | 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | -0.006438 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.009840 | | 3 1 2 1 | 1 15 1 3 | 31 69 | (-) 15775 | 0.006450 | | 3 1 2 1 | 2 15 1 3 | 32 69 | (-) 15776 | 0.005487 | | 3 1 2 1 | 14 6 1 4 | 44 87 | (-) 16868 | 0.006738 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.009895 | | 3 1 2 1 | 2 7 1 4 | 32 88 | (-) 16916 | 0.007318 | | 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | -0.006438 | | 3 1 2 1 | 15 17 1 5 | 45 125 | (-) 19149 | 0.007954 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.016927 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.016813 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | -0.005860 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | -0.010498 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (+) 19201 | -0.017312 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.011821 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | -0.005370 | | 3 1 2 1 | 9 18 1 5 | 39 126 | (+) 19203 | 0.006643 | | 3 1 2 1 | 9 18 1 5 | 39 126 | (-) 19203 | -0.006883 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.005631 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.007795 | | 3 1 2 1 | 11 18 1 5 | 41 126 | (+) 19205 | 0.007023 | | 3 1 2 1 | 11 18 1 5 | 41 126 | (-) 19205 | -0.006451 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | -0.009214 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | -0.005464 | | 2 1 3 1 | 10 3 1 4 | 55 84 | (+) 16699 | 0.007021 | | 2 1 3 1 | 10 3 1 4 | 55 84 | (-) 16699 | -0.009358 | | 2 1 3 1 | 14 3 1 4 | 59 84 | (+) 16703 | -0.009790 | | 2 1 3 1 | 14 3 1 4 | 59 84 | (-) 16703 | 0.011443 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.023299 | | 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | 0.012907 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | -0.014991 | | 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.015856 | | 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | 0.006235 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.008330 | | 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | 0.007834 | | 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | -0.005519 | | 2 1 3 1 | 14 20 1 5 | 59 128 | (-) 19343 | 0.006738 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.008330 | | 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | 0.007834 | | 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | -0.005519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198292 Printed all double excitations greater than 0.005216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8336 % Double Excitation Contribution (+/-): 0.3897 % / 5.7767 % ||T1||/||T2|| : 3.9009 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 | 46 | | 0.623446 | | 2 3 | 2 1 | 47 | | 0.267663 | | 3 2 | 1 1 | 31 | | -0.623446 | | 3 2 | 2 1 | 32 | | -0.267663 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.164543 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.083620 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.083620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.193735 Printed all double excitations greater than 0.049664 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -124.4894060049468436 Iter. 1: Coupled cluster CC3 energy : -124.5001844253365277 Iter. 2: Coupled cluster CC3 energy : -124.4999651985977778 Iter. 3: Coupled cluster CC3 energy : -124.5004252597233716 Iter. 4: Coupled cluster CC3 energy : -124.5005326206015184 Iter. 5: Coupled cluster CC3 energy : -124.5005178054585429 Iter. 6: Coupled cluster CC3 energy : -124.5005180006460535 Iter. 7: Coupled cluster CC3 energy : -124.5005185727932542 Iter. 8: Coupled cluster CC3 energy : -124.5005184096438740 Iter. 9: Coupled cluster CC3 energy : -124.5005184339881055 Iter. 10: Coupled cluster CC3 energy : -124.5005184275332795 CC3 energy converged to within 0.10D-07 is -124.500518427533 Final 2-norm of the CC vector function: 3.13366187D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1292575493 Total RSTAR energy: -124.4894060049 Total CC3 energy: -124.5005184275 +--------------------------------------------+ ! 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: 27462 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= 0.470194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3361358234 9.1467210368 2 0.3995768910 10.8730403030 3 0.4398473833 11.9688561417 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.164382604150546 @@ 1 2 -124.100941536513702 @@ 1 3 -124.060671044196269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5960 % Double Excitation Contribution : 5.4040 % ||T1||/||T2|| : 4.1839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.953054 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.096120 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.081412 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.079387 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.052472 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.061301 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.061301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.194521 Printed all double excitations greater than 0.046493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1898 % Double Excitation Contribution : 7.8102 % ||T1||/||T2|| : 3.4357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.939824 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.063046 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.114685 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.127244 | | 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | 0.062939 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.127244 | | 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | 0.062939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.192031 Printed all double excitations greater than 0.055894 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.9243 % Double Excitation Contribution : 78.0757 % ||T1||/||T2|| : 0.5299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.375473 | | 2 2 | 1 1 | 136 | | 0.174756 | | 3 3 | 1 1 | 151 | | -0.174756 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.422267 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.438623 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.422267 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.438623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.093647 Printed all double excitations greater than 0.176721 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= 0.439847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336244 9.149656 2 0.399633 10.874562 3 0.440146 11.976971 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= 0.440146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336243 9.149634 2 0.399632 10.874550 3 0.440143 11.976905 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.060375250464261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6069 % Double Excitation Contribution : 5.3931 % ||T1||/||T2|| : 4.1884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.953099 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.095993 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.081364 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.079375 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.052438 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.061182 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.061182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.194532 Printed all double excitations greater than 0.046446 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2005 % Double Excitation Contribution : 7.7995 % ||T1||/||T2|| : 3.4382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.939839 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.063008 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.114633 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.127145 | | 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | 0.062925 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.127145 | | 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | 0.062925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.192042 Printed all double excitations greater than 0.055855 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.9785 % Double Excitation Contribution : 78.0215 % ||T1||/||T2|| : 0.5308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 111 | | 0.375967 | | 2 2 | 1 1 | 136 | | 0.174955 | | 3 3 | 1 1 | 151 | | -0.174955 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.422022 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.438566 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.422022 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.438566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.093762 Printed all double excitations greater than 0.176660 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= 0.399632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336382 9.153410 2 0.399704 10.876486 Converged root to diff. -0.000071 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.100814917312633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6213 % Double Excitation Contribution : 5.3787 % ||T1||/||T2|| : 4.1943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.953154 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.095840 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.081302 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.079358 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.052396 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.061017 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.061017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.194547 Printed all double excitations greater than 0.046384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2286 % Double Excitation Contribution : 7.7714 % ||T1||/||T2|| : 3.4450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.939942 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.062992 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.114594 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.126799 | | 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | 0.062874 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.126799 | | 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | 0.062874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.192071 Printed all double excitations greater than 0.055754 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.336382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336587 9.158990 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.336587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336586 9.158976 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.163932246244087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6423 % Double Excitation Contribution : 5.3577 % ||T1||/||T2|| : 4.2029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.953248 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.095640 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.081230 | | 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.079332 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.052342 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.060762 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.060762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.194569 Printed all double excitations greater than 0.046293 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 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= 0.501708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3039018201 8.2695891884 2 0.3561585318 9.6915666481 3 0.5004575975 13.6181439653 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.196616607450110 @@ 1 2 -124.144359895744898 @@ 1 3 -124.000060830072385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8482 % Double Excitation Contribution (+/-): 0.1893 % / 0.9625 % ||T1||/||T2|| : 9.2639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.962655 | | 1 1 | 4 5 | 112 | | -0.224549 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.039226 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.039268 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.028220 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.028220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198845 Printed all double excitations greater than 0.021464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2338 % Double Excitation Contribution (+/-): 0.0654 % / 0.7009 % ||T1||/||T2|| : 11.3803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.982041 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.037316 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.025769 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.021507 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.018226 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.026752 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.026752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199232 Printed all double excitations greater than 0.017507 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7082 % Double Excitation Contribution (+/-): 0.9718 % / 1.3200 % ||T1||/||T2|| : 6.5295 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 | 136 | | 0.620578 | | 2 2 | 2 1 | 137 | | 0.286607 | | 3 3 | 1 1 | 151 | | 0.620450 | | 3 3 | 2 1 | 152 | | 0.286549 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.048245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.197695 Printed all double excitations greater than 0.030277 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= 0.500458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303905 8.269667 2 0.356159 9.691593 3 0.500454 13.618040 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.000064664627047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8482 % Double Excitation Contribution (+/-): 0.1893 % / 0.9625 % ||T1||/||T2|| : 9.2639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.962655 | | 1 1 | 4 5 | 112 | | -0.224549 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.039226 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.039268 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.028220 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.028220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198845 Printed all double excitations greater than 0.021464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2338 % Double Excitation Contribution (+/-): 0.0654 % / 0.7009 % ||T1||/||T2|| : 11.3803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.982040 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.037316 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.025769 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.021507 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.018226 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.026752 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.026752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199232 Printed all double excitations greater than 0.017507 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7082 % Double Excitation Contribution (+/-): 0.9718 % / 1.3200 % ||T1||/||T2|| : 6.5295 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 | 136 | | 0.620578 | | 2 2 | 2 1 | 137 | | 0.286607 | | 3 3 | 1 1 | 151 | | 0.620450 | | 3 3 | 2 1 | 152 | | 0.286549 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.048245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.197695 Printed all double excitations greater than 0.030277 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= 0.356159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304362 8.282110 2 0.356334 9.696331 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= 0.356334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304362 8.282100 2 0.356333 9.696327 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.144184946358862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8596 % Double Excitation Contribution (+/-): 0.1870 % / 0.9533 % ||T1||/||T2|| : 9.3108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.962601 | | 1 1 | 4 5 | 112 | | -0.224853 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.039088 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.039209 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.027956 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.027956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198856 Printed all double excitations greater than 0.021358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2389 % Double Excitation Contribution (+/-): 0.0646 % / 0.6964 % ||T1||/||T2|| : 11.4190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.981976 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.037220 | | 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.025763 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.021467 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.018221 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.026663 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.026663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199237 Printed all double excitations greater than 0.017448 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.304362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304511 8.286170 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.304511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304511 8.286162 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.196007571685726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8628 % Double Excitation Contribution (+/-): 0.1864 % / 0.9509 % ||T1||/||T2|| : 9.3237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.962607 | | 1 1 | 4 5 | 112 | | -0.224885 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.039045 | | 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.039178 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.027893 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.027893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198860 Printed all double excitations greater than 0.021328 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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= 0.624706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2530549088 6.8859743491 2 0.4227466058 11.5035203128 3 0.5954477654 16.2029579219 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.247463518751402 @@ 2 2 -124.077771821774562 @@ 2 3 -123.905070662111655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2200 % Double Excitation Contribution : 5.7800 % ||T1||/||T2|| : 4.0375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.936035 | | 2 1 | 2 5 | 62 | | 0.232273 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.095756 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.049755 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.060829 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.102993 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.060829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.194134 Printed all double excitations greater than 0.048083 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7885 % Double Excitation Contribution : 9.2115 % ||T1||/||T2|| : 3.1394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.222036 | | 2 1 | 2 5 | 62 | | 0.915371 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.088944 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.219347 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.067976 | | 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.070803 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.063245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.190566 Printed all double excitations greater than 0.060701 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.0794 % Double Excitation Contribution : 82.9206 % ||T1||/||T2|| : 0.4538 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 | 76 | | -0.327509 | | 2 1 | 1 4 | 46 | | 0.113314 | | 2 1 | 3 5 | 63 | | -0.197566 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.692629 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.495032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.082654 Printed all double excitations greater than 0.182122 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= 0.595448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253131 6.888035 2 0.422815 11.505375 3 0.595862 16.214224 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= 0.595862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253130 6.888010 2 0.422814 11.505352 3 0.595856 16.214069 Converged root to diff. 0.000006 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.904662335954015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2272 % Double Excitation Contribution : 5.7728 % ||T1||/||T2|| : 4.0401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.936051 | | 2 1 | 2 5 | 62 | | 0.232347 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.095643 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.049708 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.060810 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.102957 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.060810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.194141 Printed all double excitations greater than 0.048053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8029 % Double Excitation Contribution : 9.1971 % ||T1||/||T2|| : 3.1421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.222123 | | 2 1 | 2 5 | 62 | | 0.915424 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.088783 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.219182 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.067946 | | 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.070783 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.063224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.190581 Printed all double excitations greater than 0.060653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.2644 % Double Excitation Contribution : 82.7356 % ||T1||/||T2|| : 0.4568 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 | 76 | | -0.329768 | | 2 1 | 1 4 | 46 | | 0.114206 | | 2 1 | 3 5 | 63 | | -0.197775 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.691611 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.494702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.083101 Printed all double excitations greater than 0.181918 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= 0.422814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253543 6.899269 2 0.423185 11.515450 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= 0.423185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253543 6.899248 2 0.423184 11.515432 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.077334072835839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2715 % Double Excitation Contribution : 5.7285 % ||T1||/||T2|| : 4.0567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.936165 | | 2 1 | 2 5 | 62 | | 0.232807 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.095044 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.049630 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.060701 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.102767 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.060701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.194187 Printed all double excitations greater than 0.047869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8952 % Double Excitation Contribution : 9.1048 % ||T1||/||T2|| : 3.1596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.222611 | | 2 1 | 2 5 | 62 | | 0.915787 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.087939 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.218034 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.067446 | | 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.070685 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.063067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.190678 Printed all double excitations greater than 0.060348 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.253543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253898 6.908926 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.253898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253898 6.908909 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.246620694897075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3087 % Double Excitation Contribution : 5.6913 % ||T1||/||T2|| : 4.0707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.936289 | | 2 1 | 2 5 | 62 | | 0.233083 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094539 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.049573 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.060610 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.102605 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.060610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.194225 Printed all double excitations greater than 0.047713 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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= 0.613850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1531315313 4.1669209337 2 0.4048814282 11.0173841022 3 0.5898533017 16.0507248206 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.347386896202451 @@ 2 2 -124.095636999334715 @@ 2 3 -123.910665125813154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4003 % Double Excitation Contribution (+/-): 0.0787 % / 0.5210 % ||T1||/||T2|| : 12.8749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.891872 | | 2 1 | 2 5 | 62 | | 0.440482 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027106 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.023313 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199399 Printed all double excitations greater than 0.015488 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8088 % Double Excitation Contribution (+/-): 0.1249 % / 1.0664 % ||T1||/||T2|| : 9.1075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.433029 | | 2 1 | 2 5 | 62 | | 0.888040 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045492 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.039485 | | 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.035371 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.033033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198805 Printed all double excitations greater than 0.021829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.5366 % Double Excitation Contribution (+/-): 0.8745 % / 57.5889 % ||T1||/||T2|| : 0.8429 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 | 76 | | 0.626015 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.591240 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.387294 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.169659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.128898 Printed all double excitations greater than 0.152923 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= 0.589853 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153159 4.167674 2 0.404933 11.018783 3 0.590192 16.059953 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= 0.590192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153159 4.167664 2 0.404932 11.018771 3 0.590190 16.059878 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.910328764430233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4005 % Double Excitation Contribution (+/-): 0.0787 % / 0.5209 % ||T1||/||T2|| : 12.8761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.891847 | | 2 1 | 2 5 | 62 | | 0.440534 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027097 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.023312 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199400 Printed all double excitations greater than 0.015486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8100 % Double Excitation Contribution (+/-): 0.1246 % / 1.0654 % ||T1||/||T2|| : 9.1124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.433087 | | 2 1 | 2 5 | 62 | | 0.888019 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045474 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.039478 | | 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.035373 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.032990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198806 Printed all double excitations greater than 0.021817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.9070 % Double Excitation Contribution (+/-): 0.8655 % / 57.2275 % ||T1||/||T2|| : 0.8493 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 | 76 | | 0.628825 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.589255 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.386306 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.169224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.129471 Printed all double excitations greater than 0.152438 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= 0.404932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153430 4.175029 2 0.405318 11.029252 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= 0.405318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153429 4.175019 2 0.405317 11.029240 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.095201317811558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4063 % Double Excitation Contribution (+/-): 0.0779 % / 0.5159 % ||T1||/||T2|| : 12.9391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.891685 | | 2 1 | 2 5 | 62 | | 0.440908 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026930 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.023244 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199405 Printed all double excitations greater than 0.015411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8231 % Double Excitation Contribution (+/-): 0.1224 % / 1.0545 % ||T1||/||T2|| : 9.1636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | -0.433595 | | 2 1 | 2 5 | 62 | | 0.887838 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045288 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.039424 | | 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.035335 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.021770 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.032516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198820 Printed all double excitations greater than 0.021697 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.153429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153733 4.183281 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.153733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153733 4.183275 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.346785910619062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4125 % Double Excitation Contribution (+/-): 0.0771 % / 0.5104 % ||T1||/||T2|| : 13.0083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.891510 | | 2 1 | 2 5 | 62 | | 0.441313 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026747 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.023178 | | 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199412 Printed all double excitations greater than 0.015330 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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= 0.624706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2530549088 6.8859743491 2 0.4227466058 11.5035203128 3 0.5954477654 16.2029579219 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.247463518751402 @@ 3 2 -124.077771821774562 @@ 3 3 -123.905070662111655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2200 % Double Excitation Contribution : 5.7800 % ||T1||/||T2|| : 4.0375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.936035 | | 3 1 | 2 5 | 62 | | 0.232273 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.095756 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.049755 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.060829 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.102993 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.060829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.194134 Printed all double excitations greater than 0.048083 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7885 % Double Excitation Contribution : 9.2115 % ||T1||/||T2|| : 3.1394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.222036 | | 3 1 | 2 5 | 62 | | 0.915371 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.088944 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.219347 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.067976 | | 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.070803 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.063245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.190566 Printed all double excitations greater than 0.060701 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.0794 % Double Excitation Contribution : 82.9206 % ||T1||/||T2|| : 0.4538 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 | 82 | | -0.327509 | | 3 1 | 1 4 | 46 | | 0.113314 | | 3 1 | 3 5 | 63 | | -0.197566 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.692629 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.495032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.082654 Printed all double excitations greater than 0.182122 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= 0.595448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253131 6.888035 2 0.422815 11.505375 3 0.595862 16.214224 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= 0.595862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253130 6.888010 2 0.422814 11.505352 3 0.595856 16.214069 Converged root to diff. 0.000006 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.904662335954001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2272 % Double Excitation Contribution : 5.7728 % ||T1||/||T2|| : 4.0401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.936051 | | 3 1 | 2 5 | 62 | | 0.232347 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.095643 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.049708 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.060810 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.102957 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.060810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.194141 Printed all double excitations greater than 0.048053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8029 % Double Excitation Contribution : 9.1971 % ||T1||/||T2|| : 3.1421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.222123 | | 3 1 | 2 5 | 62 | | 0.915424 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.088783 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.219182 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.067946 | | 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.070783 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.063224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.190581 Printed all double excitations greater than 0.060653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.2644 % Double Excitation Contribution : 82.7356 % ||T1||/||T2|| : 0.4568 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 | 82 | | -0.329768 | | 3 1 | 1 4 | 46 | | 0.114206 | | 3 1 | 3 5 | 63 | | -0.197775 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.691611 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.494702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.083101 Printed all double excitations greater than 0.181918 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= 0.422814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253543 6.899269 2 0.423185 11.515450 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= 0.423185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253543 6.899248 2 0.423184 11.515432 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.077334072835839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2715 % Double Excitation Contribution : 5.7285 % ||T1||/||T2|| : 4.0567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.936165 | | 3 1 | 2 5 | 62 | | 0.232807 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.095044 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.049630 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.060701 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.102767 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.060701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.194187 Printed all double excitations greater than 0.047869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8952 % Double Excitation Contribution : 9.1048 % ||T1||/||T2|| : 3.1596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.222611 | | 3 1 | 2 5 | 62 | | 0.915787 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.087939 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.218034 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.067446 | | 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.070685 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.063067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.190678 Printed all double excitations greater than 0.060348 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.253543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253898 6.908926 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.253898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253898 6.908909 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.246620694897075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3087 % Double Excitation Contribution : 5.6913 % ||T1||/||T2|| : 4.0707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.936289 | | 3 1 | 2 5 | 62 | | 0.233083 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094539 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.049573 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.060610 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.102605 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.060610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.194225 Printed all double excitations greater than 0.047713 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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= 0.613850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1531315313 4.1669209337 2 0.4048814282 11.0173841022 3 0.5898533017 16.0507248204 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.347386896202977 @@ 3 2 -124.095636999335426 @@ 3 3 -123.910665125821410 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4003 % Double Excitation Contribution (+/-): 0.0787 % / 0.5210 % ||T1||/||T2|| : 12.8749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.891872 | | 3 1 | 2 5 | 62 | | 0.440482 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027106 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.023313 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199399 Printed all double excitations greater than 0.015488 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8088 % Double Excitation Contribution (+/-): 0.1249 % / 1.0664 % ||T1||/||T2|| : 9.1075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.433029 | | 3 1 | 2 5 | 62 | | 0.888040 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.033033 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045492 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.039485 | | 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.035371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198805 Printed all double excitations greater than 0.021829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.5366 % Double Excitation Contribution (+/-): 0.8745 % / 57.5889 % ||T1||/||T2|| : 0.8429 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 | 82 | | 0.626015 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.591240 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.387294 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.169659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.128898 Printed all double excitations greater than 0.152923 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= 0.589853 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153159 4.167674 2 0.404933 11.018783 3 0.590192 16.059953 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= 0.590192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153159 4.167664 2 0.404932 11.018771 3 0.590190 16.059878 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.910328764425998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4005 % Double Excitation Contribution (+/-): 0.0787 % / 0.5209 % ||T1||/||T2|| : 12.8761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.891847 | | 3 1 | 2 5 | 62 | | 0.440534 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027097 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.023312 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199400 Printed all double excitations greater than 0.015486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8100 % Double Excitation Contribution (+/-): 0.1246 % / 1.0654 % ||T1||/||T2|| : 9.1124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.433087 | | 3 1 | 2 5 | 62 | | 0.888019 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.032990 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045474 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.039478 | | 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.035373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198806 Printed all double excitations greater than 0.021817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.9070 % Double Excitation Contribution (+/-): 0.8655 % / 57.2275 % ||T1||/||T2|| : 0.8493 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 | 82 | | 0.628825 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.589255 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.386306 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.169224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.129471 Printed all double excitations greater than 0.152438 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= 0.404932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153430 4.175029 2 0.405318 11.029252 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= 0.405318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153429 4.175019 2 0.405317 11.029240 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.095201317811387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4063 % Double Excitation Contribution (+/-): 0.0779 % / 0.5159 % ||T1||/||T2|| : 12.9391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.891685 | | 3 1 | 2 5 | 62 | | 0.440908 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026930 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.023244 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199405 Printed all double excitations greater than 0.015411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8231 % Double Excitation Contribution (+/-): 0.1224 % / 1.0545 % ||T1||/||T2|| : 9.1636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | -0.433595 | | 3 1 | 2 5 | 62 | | 0.887838 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.032516 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045288 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.039424 | | 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.035335 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.021770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198820 Printed all double excitations greater than 0.021697 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.153429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153733 4.183281 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.153733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153733 4.183275 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.346785910619033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4125 % Double Excitation Contribution (+/-): 0.0771 % / 0.5104 % ||T1||/||T2|| : 13.0083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.891510 | | 3 1 | 2 5 | 62 | | 0.441313 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026747 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.023178 | | 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199412 Printed all double excitations greater than 0.015330 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 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= 0.548091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4390555142 11.9473082877 2 0.5335201194 14.5178209540 3 0.5417863525 14.7427565971 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.061462913285226 @@ 4 2 -123.966998308085365 @@ 4 3 -123.958732075052993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.8846 % Double Excitation Contribution : 84.1154 % ||T1||/||T2|| : 0.4346 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 | 46 | | -0.148655 | | 3 2 | 1 1 | 31 | | -0.148655 | | 4 1 | 1 5 | 25 | | -0.319678 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.722764 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.374970 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.374970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.079711 Printed all double excitations greater than 0.183429 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6618 % Double Excitation Contribution : 8.3382 % ||T1||/||T2|| : 3.3156 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 | 46 | | -0.615473 | | 2 3 | 2 1 | 47 | | -0.267998 | | 3 2 | 1 1 | 31 | | 0.615473 | | 3 2 | 2 1 | 32 | | 0.267998 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.063865 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.063865 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.063865 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.063865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.191480 Printed all double excitations greater than 0.057752 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1939 % Double Excitation Contribution : 12.8061 % ||T1||/||T2|| : 2.6094 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 | 46 | | 0.593223 | | 2 3 | 2 1 | 47 | | 0.256659 | | 3 2 | 1 1 | 31 | | 0.593223 | | 3 2 | 2 1 | 32 | | 0.256659 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.176213 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.084135 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.084135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9385 Printed all single excitations greater than 0.186755 Printed all double excitations greater than 0.071571 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= 0.541786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439121 11.949098 2 0.533535 14.518214 3 0.541800 14.743133 Converged root to diff. -0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.958718237281843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.8923 % Double Excitation Contribution : 84.1077 % ||T1||/||T2|| : 0.4347 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 | 46 | | -0.148714 | | 3 2 | 1 1 | 31 | | -0.148714 | | 4 1 | 1 5 | 25 | | -0.319731 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.722716 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.374967 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.374967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.079730 Printed all double excitations greater than 0.183421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6678 % Double Excitation Contribution : 8.3322 % ||T1||/||T2|| : 3.3169 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 | 46 | | -0.615498 | | 2 3 | 2 1 | 47 | | -0.267997 | | 3 2 | 1 1 | 31 | | 0.615498 | | 3 2 | 2 1 | 32 | | 0.267997 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.063824 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.063824 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.063824 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.063824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.191487 Printed all double excitations greater than 0.057731 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1956 % Double Excitation Contribution : 12.8044 % ||T1||/||T2|| : 2.6096 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 | 46 | | 0.593225 | | 2 3 | 2 1 | 47 | | 0.256657 | | 3 2 | 1 1 | 31 | | 0.593225 | | 3 2 | 2 1 | 32 | | 0.256657 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.176282 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.084178 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.084178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9385 Printed all single excitations greater than 0.186757 Printed all double excitations greater than 0.071566 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= 0.533535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439207 11.951426 2 0.533551 14.518662 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.966967389800431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.9068 % Double Excitation Contribution : 84.0932 % ||T1||/||T2|| : 0.4349 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 | 46 | | -0.148759 | | 3 2 | 1 1 | 31 | | -0.148759 | | 4 1 | 1 5 | 25 | | -0.319906 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.722619 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.374970 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.374970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.079767 Printed all double excitations greater than 0.183405 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6766 % Double Excitation Contribution : 8.3234 % ||T1||/||T2|| : 3.3188 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 | 46 | | -0.615533 | | 2 3 | 2 1 | 47 | | -0.267998 | | 3 2 | 1 1 | 31 | | 0.615533 | | 3 2 | 2 1 | 32 | | 0.267998 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.063762 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.063762 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.063762 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.063762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.191496 Printed all double excitations greater than 0.057701 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.439207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440151 11.977127 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.440151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440142 11.976881 Converged root to diff. 0.000009 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.060376119774389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.0701 % Double Excitation Contribution : 83.9299 % ||T1||/||T2|| : 0.4376 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 | 46 | | -0.149605 | | 3 2 | 1 1 | 31 | | -0.149605 | | 4 1 | 1 5 | 25 | | -0.321478 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.721553 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.374925 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.374925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.080175 Printed all double excitations greater than 0.183227 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 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= 0.548277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4324591151 11.7678111360 2 0.5172369542 14.0747334896 3 0.5403150717 14.7027210114 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.068059312437867 @@ 4 2 -123.983281473286908 @@ 4 3 -123.960203355796963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.5443 % Double Excitation Contribution (+/-): 0.9436 % / 80.5121 % ||T1||/||T2|| : 0.4771 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 | 46 | | 0.277507 | | 2 3 | 2 1 | 47 | | 0.120748 | | 3 2 | 1 1 | 31 | | -0.277507 | | 3 2 | 2 1 | 32 | | -0.120748 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.697310 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.370856 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.370856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.086126 Printed all double excitations greater than 0.180506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5491 % Double Excitation Contribution (+/-): 0.5579 % / 1.8930 % ||T1||/||T2|| : 6.3088 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 | 46 | | 0.621138 | | 2 3 | 2 1 | 47 | | 0.278212 | | 3 2 | 1 1 | 31 | | 0.621138 | | 3 2 | 2 1 | 32 | | 0.278212 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.010152 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.010152 | | 4 2 2 1 | 2 1 1 5 | 77 61 | (-) 6557 | 0.006717 | | 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | -0.016488 | | 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | 0.010585 | | 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | 0.009089 | | 4 2 2 1 | 3 2 1 5 | 78 62 | (-) 6666 | -0.010528 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (+) 6583 | 0.006611 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | 0.016493 | | 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.010121 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (+) 8161 | 0.006611 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | -0.016493 | | 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.010121 | | 3 1 1 2 | 1 8 5 1 | 61 83 | (-) 8917 | -0.006717 | | 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | -0.009089 | | 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | -0.016488 | | 3 1 1 2 | 2 9 5 1 | 62 84 | (-) 9026 | -0.010528 | | 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.010585 | | 4 1 1 1 | 4 15 3 3 | 16 69 | (-) 15760 | 0.007757 | | 4 1 1 1 | 5 15 3 3 | 17 69 | (-) 15761 | 0.006522 | | 4 1 1 1 | 6 3 5 4 | 30 84 | (-) 16674 | 0.008379 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.022286 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.023746 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | -0.007767 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | 0.012871 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (+) 16726 | -0.020634 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.014751 | | 4 1 1 1 | 6 4 4 4 | 24 85 | (+) 16728 | 0.007746 | | 4 1 1 1 | 6 4 4 4 | 24 85 | (-) 16728 | -0.008126 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.008656 | | 4 1 1 1 | 2 4 5 4 | 26 85 | (+) 16730 | 0.007784 | | 4 1 1 1 | 2 4 5 4 | 26 85 | (-) 16730 | -0.007155 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.025583 | | 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | 0.014924 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | 0.011406 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | -0.014083 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.011114 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.012711 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | 0.015493 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | -0.020232 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.013503 | | 4 1 1 1 | 6 7 1 4 | 6 88 | (-) 16890 | 0.007646 | | 4 1 1 1 | 1 7 2 4 | 7 88 | (+) 16891 | -0.011602 | | 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | 0.009074 | | 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | -0.009697 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | -0.006773 | | 4 1 1 1 | 4 18 2 5 | 10 126 | (+) 19174 | 0.008780 | | 4 1 1 1 | 4 18 2 5 | 10 126 | (-) 19174 | -0.011265 | | 4 1 1 1 | 2 18 3 5 | 14 126 | (+) 19178 | -0.010782 | | 4 1 1 1 | 2 18 3 5 | 14 126 | (-) 19178 | 0.012477 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.025583 | | 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | 0.014924 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | -0.014083 | | 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.012711 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.031122 | | 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | 0.017089 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | -0.017093 | | 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.017136 | | 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | 0.007172 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | 0.015493 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | -0.020232 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.013503 | | 4 1 1 1 | 3 21 4 5 | 21 129 | (-) 19365 | -0.007646 | | 4 1 1 1 | 4 21 4 5 | 22 129 | (+) 19366 | -0.011602 | | 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | 0.009074 | | 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | -0.009697 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.013572 | | 4 1 1 1 | 2 22 1 5 | 2 130 | (-) 19406 | 0.009763 | | 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | -0.007483 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.011114 | | 3 1 2 1 | 1 15 1 3 | 31 69 | (-) 15775 | 0.007757 | | 3 1 2 1 | 2 15 1 3 | 32 69 | (-) 15776 | 0.006522 | | 3 1 2 1 | 14 6 1 4 | 44 87 | (-) 16868 | 0.007494 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.013572 | | 3 1 2 1 | 2 7 1 4 | 32 88 | (-) 16916 | 0.009763 | | 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | -0.007483 | | 3 1 2 1 | 15 17 1 5 | 45 125 | (-) 19149 | 0.008379 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.022286 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.023746 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | -0.007767 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | -0.012871 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (+) 19201 | -0.020634 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.014751 | | 3 1 2 1 | 9 18 1 5 | 39 126 | (+) 19203 | 0.007746 | | 3 1 2 1 | 9 18 1 5 | 39 126 | (-) 19203 | -0.008126 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.008656 | | 3 1 2 1 | 11 18 1 5 | 41 126 | (+) 19205 | 0.007784 | | 3 1 2 1 | 11 18 1 5 | 41 126 | (-) 19205 | -0.007155 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | -0.011406 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | -0.006773 | | 2 1 3 1 | 10 3 1 4 | 55 84 | (+) 16699 | 0.008780 | | 2 1 3 1 | 10 3 1 4 | 55 84 | (-) 16699 | -0.011265 | | 2 1 3 1 | 14 3 1 4 | 59 84 | (+) 16703 | -0.010782 | | 2 1 3 1 | 14 3 1 4 | 59 84 | (-) 16703 | 0.012477 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.031122 | | 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | 0.017089 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | -0.017093 | | 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.017136 | | 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | 0.007172 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.011742 | | 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | 0.010450 | | 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | -0.006447 | | 2 1 3 1 | 14 20 1 5 | 59 128 | (-) 19343 | 0.007494 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.011742 | | 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | 0.010450 | | 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | -0.006447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.197534 Printed all double excitations greater than 0.006262 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5100 % Double Excitation Contribution (+/-): 0.5682 % / 3.9218 % ||T1||/||T2|| : 4.6121 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 | 46 | | 0.627529 | | 2 3 | 2 1 | 47 | | 0.273992 | | 3 2 | 1 1 | 31 | | -0.627529 | | 3 2 | 2 1 | 32 | | -0.273992 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.103557 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.051149 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.051149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195458 Printed all double excitations greater than 0.042379 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= 0.540315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432555 11.770411 2 0.517249 14.075053 3 0.540332 14.703179 Converged root to diff. -0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.960186521098009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.5678 % Double Excitation Contribution (+/-): 0.9429 % / 80.4893 % ||T1||/||T2|| : 0.4775 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 | 46 | | 0.277675 | | 2 3 | 2 1 | 47 | | 0.120844 | | 3 2 | 1 1 | 31 | | -0.277675 | | 3 2 | 2 1 | 32 | | -0.120844 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.697190 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.370829 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.370829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.086181 Printed all double excitations greater than 0.180480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5512 % Double Excitation Contribution (+/-): 0.5575 % / 1.8913 % ||T1||/||T2|| : 6.3116 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 | 46 | | 0.621150 | | 2 3 | 2 1 | 47 | | 0.278209 | | 3 2 | 1 1 | 31 | | 0.621150 | | 3 2 | 2 1 | 32 | | 0.278209 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.010151 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.010151 | | 4 2 2 1 | 2 1 1 5 | 77 61 | (-) 6557 | 0.006714 | | 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | -0.016481 | | 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | 0.010582 | | 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | 0.009085 | | 4 2 2 1 | 3 2 1 5 | 78 62 | (-) 6666 | -0.010524 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (+) 6583 | 0.006610 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | 0.016487 | | 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.010118 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (+) 8161 | 0.006610 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | -0.016487 | | 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.010118 | | 3 1 1 2 | 1 8 5 1 | 61 83 | (-) 8917 | -0.006714 | | 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | -0.009085 | | 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | -0.016481 | | 3 1 1 2 | 2 9 5 1 | 62 84 | (-) 9026 | -0.010524 | | 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.010582 | | 4 1 1 1 | 4 15 3 3 | 16 69 | (-) 15760 | 0.007754 | | 4 1 1 1 | 5 15 3 3 | 17 69 | (-) 15761 | 0.006520 | | 4 1 1 1 | 6 3 5 4 | 30 84 | (-) 16674 | 0.008377 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.022280 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.023736 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | -0.007763 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | 0.012866 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (+) 16726 | -0.020624 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.014743 | | 4 1 1 1 | 6 4 4 4 | 24 85 | (+) 16728 | 0.007744 | | 4 1 1 1 | 6 4 4 4 | 24 85 | (-) 16728 | -0.008124 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | -0.006261 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.008654 | | 4 1 1 1 | 2 4 5 4 | 26 85 | (+) 16730 | 0.007782 | | 4 1 1 1 | 2 4 5 4 | 26 85 | (-) 16730 | -0.007153 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.025559 | | 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | 0.014912 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | 0.011398 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | -0.014078 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.011109 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.012707 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | 0.015491 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | -0.020226 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.013496 | | 4 1 1 1 | 6 7 1 4 | 6 88 | (-) 16890 | 0.007642 | | 4 1 1 1 | 1 7 2 4 | 7 88 | (+) 16891 | -0.011597 | | 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | 0.009070 | | 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | -0.009695 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | -0.006769 | | 4 1 1 1 | 4 18 2 5 | 10 126 | (+) 19174 | 0.008773 | | 4 1 1 1 | 4 18 2 5 | 10 126 | (-) 19174 | -0.011258 | | 4 1 1 1 | 2 18 3 5 | 14 126 | (+) 19178 | -0.010778 | | 4 1 1 1 | 2 18 3 5 | 14 126 | (-) 19178 | 0.012473 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.025559 | | 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | 0.014912 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | -0.014078 | | 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.012707 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.031098 | | 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | 0.017077 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | -0.017089 | | 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.017132 | | 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | 0.007170 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | 0.015491 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | -0.020226 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.013496 | | 4 1 1 1 | 3 21 4 5 | 21 129 | (-) 19365 | -0.007642 | | 4 1 1 1 | 4 21 4 5 | 22 129 | (+) 19366 | -0.011597 | | 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | 0.009070 | | 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | -0.009695 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.013562 | | 4 1 1 1 | 2 22 1 5 | 2 130 | (-) 19406 | 0.009756 | | 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | -0.007481 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.011109 | | 3 1 2 1 | 1 15 1 3 | 31 69 | (-) 15775 | 0.007754 | | 3 1 2 1 | 2 15 1 3 | 32 69 | (-) 15776 | 0.006520 | | 3 1 2 1 | 14 6 1 4 | 44 87 | (-) 16868 | 0.007491 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.013562 | | 3 1 2 1 | 2 7 1 4 | 32 88 | (-) 16916 | 0.009756 | | 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | -0.007481 | | 3 1 2 1 | 15 17 1 5 | 45 125 | (-) 19149 | 0.008377 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.022280 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.023736 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | -0.007763 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | -0.012866 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (+) 19201 | -0.020624 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.014743 | | 3 1 2 1 | 9 18 1 5 | 39 126 | (+) 19203 | 0.007744 | | 3 1 2 1 | 9 18 1 5 | 39 126 | (-) 19203 | -0.008124 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.006261 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.008654 | | 3 1 2 1 | 11 18 1 5 | 41 126 | (+) 19205 | 0.007782 | | 3 1 2 1 | 11 18 1 5 | 41 126 | (-) 19205 | -0.007153 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | -0.011398 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | -0.006769 | | 2 1 3 1 | 10 3 1 4 | 55 84 | (+) 16699 | 0.008773 | | 2 1 3 1 | 10 3 1 4 | 55 84 | (-) 16699 | -0.011258 | | 2 1 3 1 | 14 3 1 4 | 59 84 | (+) 16703 | -0.010778 | | 2 1 3 1 | 14 3 1 4 | 59 84 | (-) 16703 | 0.012473 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.031098 | | 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | 0.017077 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | -0.017089 | | 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.017132 | | 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | 0.007170 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.011733 | | 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | 0.010443 | | 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | -0.006445 | | 2 1 3 1 | 14 20 1 5 | 59 128 | (-) 19343 | 0.007491 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.011733 | | 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | 0.010443 | | 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | -0.006445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.197536 Printed all double excitations greater than 0.006259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5100 % Double Excitation Contribution (+/-): 0.5677 % / 3.9222 % ||T1||/||T2|| : 4.6121 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 | 46 | | 0.627532 | | 2 3 | 2 1 | 47 | | 0.273989 | | 3 2 | 1 1 | 31 | | -0.627532 | | 3 2 | 2 1 | 32 | | -0.273989 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.103629 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.051190 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.051190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195458 Printed all double excitations greater than 0.042379 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= 0.517249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.432825 11.777772 2 0.517275 14.075758 Converged root to diff. -0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.983243841224251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.6252 % Double Excitation Contribution (+/-): 0.9393 % / 80.4356 % ||T1||/||T2|| : 0.4784 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 | 46 | | 0.278096 | | 2 3 | 2 1 | 47 | | 0.121051 | | 3 2 | 1 1 | 31 | | -0.278096 | | 3 2 | 2 1 | 32 | | -0.121051 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.696887 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.370786 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.370786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.086314 Printed all double excitations greater than 0.180416 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5589 % Double Excitation Contribution (+/-): 0.5560 % / 1.8851 % ||T1||/||T2|| : 6.3218 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 | 46 | | 0.621188 | | 2 3 | 2 1 | 47 | | 0.278202 | | 3 2 | 1 1 | 31 | | 0.621188 | | 3 2 | 2 1 | 32 | | 0.278202 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.010146 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.010146 | | 4 2 2 1 | 2 1 1 5 | 77 61 | (-) 6557 | 0.006697 | | 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | -0.016458 | | 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | 0.010567 | | 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | 0.009070 | | 4 2 2 1 | 3 2 1 5 | 78 62 | (-) 6666 | -0.010512 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (+) 6583 | 0.006603 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | 0.016462 | | 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.010105 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (+) 8161 | 0.006603 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | -0.016462 | | 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.010105 | | 3 1 1 2 | 1 8 5 1 | 61 83 | (-) 8917 | -0.006697 | | 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | -0.009070 | | 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | -0.016458 | | 3 1 1 2 | 2 9 5 1 | 62 84 | (-) 9026 | -0.010512 | | 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.010567 | | 4 1 1 1 | 4 15 3 3 | 16 69 | (-) 15760 | 0.007739 | | 4 1 1 1 | 5 15 3 3 | 17 69 | (-) 15761 | 0.006510 | | 4 1 1 1 | 6 3 5 4 | 30 84 | (-) 16674 | 0.008377 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.022231 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.023676 | | 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | -0.007742 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | 0.012842 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (+) 16726 | -0.020589 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.014712 | | 4 1 1 1 | 6 4 4 4 | 24 85 | (+) 16728 | 0.007737 | | 4 1 1 1 | 6 4 4 4 | 24 85 | (-) 16728 | -0.008117 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | -0.006257 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.008649 | | 4 1 1 1 | 2 4 5 4 | 26 85 | (+) 16730 | 0.007777 | | 4 1 1 1 | 2 4 5 4 | 26 85 | (-) 16730 | -0.007149 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.025470 | | 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | 0.014866 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | 0.011379 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | -0.014061 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.011102 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.012703 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | 0.015464 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | -0.020184 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.013471 | | 4 1 1 1 | 6 7 1 4 | 6 88 | (-) 16890 | 0.007630 | | 4 1 1 1 | 1 7 2 4 | 7 88 | (+) 16891 | -0.011578 | | 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | 0.009052 | | 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | -0.009687 | | 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | -0.006756 | | 4 1 1 1 | 4 18 2 5 | 10 126 | (+) 19174 | 0.008757 | | 4 1 1 1 | 4 18 2 5 | 10 126 | (-) 19174 | -0.011242 | | 4 1 1 1 | 2 18 3 5 | 14 126 | (+) 19178 | -0.010774 | | 4 1 1 1 | 2 18 3 5 | 14 126 | (-) 19178 | 0.012469 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.025470 | | 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | 0.014866 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | -0.014061 | | 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.012703 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.031008 | | 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | 0.017032 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | -0.017070 | | 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.017126 | | 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | 0.007163 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | 0.015464 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | -0.020184 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.013471 | | 4 1 1 1 | 3 21 4 5 | 21 129 | (-) 19365 | -0.007630 | | 4 1 1 1 | 4 21 4 5 | 22 129 | (+) 19366 | -0.011578 | | 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | 0.009052 | | 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | -0.009687 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.013521 | | 4 1 1 1 | 2 22 1 5 | 2 130 | (-) 19406 | 0.009733 | | 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | -0.007473 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.011102 | | 3 1 2 1 | 1 15 1 3 | 31 69 | (-) 15775 | 0.007739 | | 3 1 2 1 | 2 15 1 3 | 32 69 | (-) 15776 | 0.006510 | | 3 1 2 1 | 14 6 1 4 | 44 87 | (-) 16868 | 0.007488 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.013521 | | 3 1 2 1 | 2 7 1 4 | 32 88 | (-) 16916 | 0.009733 | | 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | -0.007473 | | 3 1 2 1 | 15 17 1 5 | 45 125 | (-) 19149 | 0.008377 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.022231 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.023676 | | 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | -0.007742 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | -0.012842 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (+) 19201 | -0.020589 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.014712 | | 3 1 2 1 | 9 18 1 5 | 39 126 | (+) 19203 | 0.007737 | | 3 1 2 1 | 9 18 1 5 | 39 126 | (-) 19203 | -0.008117 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.006257 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.008649 | | 3 1 2 1 | 11 18 1 5 | 41 126 | (+) 19205 | 0.007777 | | 3 1 2 1 | 11 18 1 5 | 41 126 | (-) 19205 | -0.007149 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | -0.011379 | | 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | -0.006756 | | 2 1 3 1 | 10 3 1 4 | 55 84 | (+) 16699 | 0.008757 | | 2 1 3 1 | 10 3 1 4 | 55 84 | (-) 16699 | -0.011242 | | 2 1 3 1 | 14 3 1 4 | 59 84 | (+) 16703 | -0.010774 | | 2 1 3 1 | 14 3 1 4 | 59 84 | (-) 16703 | 0.012469 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.031008 | | 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | 0.017032 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | -0.017070 | | 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.017126 | | 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | 0.007163 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.011693 | | 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | 0.010419 | | 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | -0.006437 | | 2 1 3 1 | 14 20 1 5 | 59 128 | (-) 19343 | 0.007488 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.011693 | | 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | 0.010419 | | 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | -0.006437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.197544 Printed all double excitations greater than 0.006250 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.432825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433791 11.804061 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.433791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433783 11.803827 Converged root to diff. 0.000009 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.066735755640394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.8775 % Double Excitation Contribution (+/-): 0.9285 % / 80.1940 % ||T1||/||T2|| : 0.4824 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 | 46 | | 0.279952 | | 2 3 | 2 1 | 47 | | 0.121927 | | 3 2 | 1 1 | 31 | | -0.279952 | | 3 2 | 2 1 | 32 | | -0.121927 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.695612 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.370483 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.370483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.086896 Printed all double excitations greater than 0.180136 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.1292575493 Total MP2 energy: -124.4769837068 Total CC2 energy: -124.4809230952 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3402058 | 9.25747 | 74666.547 | 97.33 | | ^1A1 | 2 | 0.4073148 | 11.08360 | 89395.271 | 97.75 | | ^1A1 | 3 | 0.5356739 | 14.57643 | 117566.839 | 95.31 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3050020 | 8.29953 | 66940.202 | 99.45 | | ^3A1 | 2 | 0.3522064 | 9.58402 | 77300.379 | 99.68 | | ^3A1 | 3 | 0.5014337 | 13.64471 | 110051.976 | 98.59 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2565855 | 6.98205 | 56314.001 | 97.18 | | ^1B1 | 2 | 0.4293644 | 11.68360 | 94234.589 | 97.01 | | ^1B1 | 3 | 0.6255119 | 17.02104 | 137283.988 | 94.34 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1486348 | 4.04456 | 32621.575 | 99.70 | | ^3B1 | 2 | 0.4056324 | 11.03782 | 89026.018 | 99.50 | | ^3B1 | 3 | 0.6048981 | 16.46011 | 132759.787 | 98.10 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2565855 | 6.98205 | 56314.001 | 97.18 | | ^1B2 | 2 | 0.4293644 | 11.68360 | 94234.589 | 97.01 | | ^1B2 | 3 | 0.6255119 | 17.02104 | 137283.988 | 94.34 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1486348 | 4.04456 | 32621.575 | 99.70 | | ^3B2 | 2 | 0.4056324 | 11.03782 | 89026.018 | 99.50 | | ^3B2 | 3 | 0.6048981 | 16.46011 | 132759.787 | 98.10 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5344769 | 14.54386 | 117304.117 | 94.99 | | ^1A2 | 2 | 0.5356737 | 14.57642 | 117566.787 | 94.40 | | ^1A2 | 3 | 0.6186378 | 16.83399 | 135775.295 | 94.08 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5177152 | 14.08775 | 113625.352 | 98.48 | | ^3A2 | 2 | 0.5335763 | 14.51935 | 117106.453 | 98.21 | | ^3A2 | 3 | 0.6029714 | 16.40769 | 132336.934 | 99.57 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1407172723 2 ^1A1 -124.0736082651 3 ^1A1 -123.9452491564 1 ^3A1 -124.1759210911 2 ^3A1 -124.1287166486 3 ^3A1 -123.9794893944 1 ^1B1 -124.2243376229 2 ^1B1 -124.0515587135 3 ^1B1 -123.8554112133 1 ^3B1 -124.3322882609 2 ^3B1 -124.0752907053 3 ^3B1 -123.8760249897 1 ^1B2 -124.2243376229 2 ^1B2 -124.0515587135 3 ^1B2 -123.8554112133 1 ^3B2 -124.3322882609 2 ^3B2 -124.0752907053 3 ^3B2 -123.8760249897 1 ^1A2 -123.9464462052 2 ^1A2 -123.9452493943 3 ^1A2 -123.8622853266 1 ^3A2 -123.9632078928 2 ^3A2 -123.9473468309 3 ^3A2 -123.8779516499 Total SCF energy: -124.1292575493 Total RSTAR energy: -124.4809230952 Total CCSD energy: -124.4894060049 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3416037 | 9.29551 | 74973.339 | 95.49 | | ^1A1 | 2 | 0.4027491 | 10.95936 | 88393.215 | 93.79 | | ^1A1 | 3 | 0.4701938 | 12.79462 | 103195.616 | 31.87 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3089393 | 8.40667 | 67804.347 | 99.06 | | ^3A1 | 2 | 0.3573367 | 9.72363 | 78426.335 | 99.34 | | ^3A1 | 3 | 0.5017084 | 13.65218 | 110112.275 | 98.39 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2559528 | 6.96483 | 56175.150 | 94.94 | | ^1B1 | 2 | 0.4260227 | 11.59267 | 93501.185 | 92.29 | | ^1B1 | 3 | 0.6247056 | 16.99910 | 137107.020 | 56.06 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1535227 | 4.17756 | 33694.328 | 99.49 | | ^3B1 | 2 | 0.4077600 | 11.09571 | 89492.981 | 99.00 | | ^3B1 | 3 | 0.6138499 | 16.70371 | 134724.489 | 97.28 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2559528 | 6.96483 | 56175.150 | 94.94 | | ^1B2 | 2 | 0.4260227 | 11.59267 | 93501.185 | 92.29 | | ^1B2 | 3 | 0.6247056 | 16.99910 | 137107.020 | 56.06 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1535227 | 4.17756 | 33694.328 | 99.49 | | ^3B2 | 2 | 0.4077600 | 11.09571 | 89492.981 | 99.00 | | ^3B2 | 3 | 0.6138499 | 16.70371 | 134724.489 | 97.28 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4701947 | 12.79465 | 103195.818 | 24.24 | | ^1A2 | 2 | 0.5376746 | 14.63087 | 118005.934 | 94.18 | | ^1A2 | 3 | 0.5480912 | 14.91432 | 120292.110 | 85.94 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4692847 | 12.76989 | 102996.096 | 36.16 | | ^3A2 | 2 | 0.5198133 | 14.14484 | 114085.833 | 98.30 | | ^3A2 | 3 | 0.5482768 | 14.91937 | 120332.837 | 93.83 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1478023365 2 ^1A1 -124.0866568812 3 ^1A1 -124.0192121796 1 ^3A1 -124.1804666634 2 ^3A1 -124.1320693252 3 ^3A1 -123.9876975582 1 ^1B1 -124.2334531866 2 ^1B1 -124.0633832551 3 ^1B1 -123.8647004485 1 ^3B1 -124.3358833477 2 ^3B1 -124.0816459783 3 ^3B1 -123.8755560613 1 ^1B2 -124.2334531866 2 ^1B2 -124.0633832551 3 ^1B2 -123.8647004485 1 ^3B2 -124.3358833476 2 ^3B2 -124.0816459783 3 ^3B2 -123.8755560610 1 ^1A2 -124.0192112583 2 ^1A2 -123.9517314015 3 ^1A2 -123.9413148190 1 ^3A2 -124.0201212598 2 ^3A2 -123.9695926966 3 ^3A2 -123.9411292520 Total SCF energy: -124.1292575493 Total RSTAR energy: -124.4894060049 Total CC3 energy: -124.5005184275 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3365862 | 9.15898 | 73872.127 | 94.64 | | ^1A1 | 2 | 0.3997035 | 10.87649 | 87724.780 | 92.23 | | ^1A1 | 3 | 0.4401432 | 11.97691 | 96600.261 | 21.98 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3045109 | 8.28616 | 66832.407 | 98.86 | | ^3A1 | 2 | 0.3563335 | 9.69633 | 78206.159 | 99.24 | | ^3A1 | 3 | 0.5004538 | 13.61804 | 109836.904 | 97.71 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2538977 | 6.90891 | 55724.111 | 94.31 | | ^1B1 | 2 | 0.4231844 | 11.51543 | 92878.229 | 90.90 | | ^1B1 | 3 | 0.5958561 | 16.21407 | 130775.295 | 17.26 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1537325 | 4.18327 | 33740.387 | 99.41 | | ^3B1 | 2 | 0.4053171 | 11.02924 | 88956.822 | 98.82 | | ^3B1 | 3 | 0.5901897 | 16.05988 | 129531.658 | 41.91 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2538977 | 6.90891 | 55724.111 | 94.31 | | ^1B2 | 2 | 0.4231844 | 11.51543 | 92878.229 | 90.90 | | ^1B2 | 3 | 0.5958561 | 16.21407 | 130775.295 | 17.26 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1537325 | 4.18327 | 33740.387 | 99.41 | | ^3B2 | 2 | 0.4053171 | 11.02924 | 88956.822 | 98.82 | | ^3B2 | 3 | 0.5901897 | 16.05988 | 129531.658 | 41.91 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4401423 | 11.97688 | 96600.070 | 16.07 | | ^1A2 | 2 | 0.5335510 | 14.51866 | 117100.916 | 91.68 | | ^1A2 | 3 | 0.5418002 | 14.74313 | 118911.396 | 87.20 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4337827 | 11.80383 | 95204.291 | 18.88 | | ^3A2 | 2 | 0.5172746 | 14.07576 | 113528.648 | 97.56 | | ^3A2 | 3 | 0.5403319 | 14.70318 | 118589.145 | 95.51 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1639322462 2 ^1A1 -124.1008149173 3 ^1A1 -124.0603752505 1 ^3A1 -124.1960075717 2 ^3A1 -124.1441849464 3 ^3A1 -124.0000646646 1 ^1B1 -124.2466206949 2 ^1B1 -124.0773340728 3 ^1B1 -123.9046623360 1 ^3B1 -124.3467859106 2 ^3B1 -124.0952013178 3 ^3B1 -123.9103287644 1 ^1B2 -124.2466206949 2 ^1B2 -124.0773340728 3 ^1B2 -123.9046623360 1 ^3B2 -124.3467859106 2 ^3B2 -124.0952013178 3 ^3B2 -123.9103287644 1 ^1A2 -124.0603761198 2 ^1A2 -123.9669673898 3 ^1A2 -123.9587182373 1 ^3A2 -124.0667357556 2 ^3A2 -123.9832438412 3 ^3A2 -123.9601865211 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 26428.574 2685.406 Date and time (Linux) : Wed Oct 9 16:26:22 2019 Host name : nazare064.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 7 hours 20 minutes 30 seconds Total wall time used in DALTON: 44 minutes 46 seconds Date and time (Linux) : Wed Oct 9 16:26:22 2019 Host name : nazare064.cluster