************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 16:22:19 2019 Host name : nazare077.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ-FC 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 .FREEZE 2 0 *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 0.63 seconds Total CPU time used in HERMIT: 0.67 seconds Total wall time used in HERMIT: 0.17 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 16:22:19 2019 Host name : nazare077.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 -Implicit frozen core calculation -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 0.21 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 : 0.378 0.076 .-----------------------------------. | --- 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 16:22:19 2019 Host name : nazare077.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 16:22:19 2019 Host name : nazare077.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4136 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6710 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster MP2 energy : -124.4475723290793923 Iter. 1: Coupled cluster CC2 energy : -124.4474187541172796 Iter. 2: Coupled cluster CC2 energy : -124.4506347761551268 Iter. 3: Coupled cluster CC2 energy : -124.4514842653844511 Iter. 4: Coupled cluster CC2 energy : -124.4513903518185884 Iter. 5: Coupled cluster CC2 energy : -124.4513897757655059 Iter. 6: Coupled cluster CC2 energy : -124.4513955518627739 Iter. 7: Coupled cluster CC2 energy : -124.4513956947998423 Iter. 8: Coupled cluster CC2 energy : -124.4513955865957655 Iter. 9: Coupled cluster CC2 energy : -124.4513955943783969 CC2 energy converged to within 0.10D-07 is -124.451395594378 Final 2-norm of the CC vector function: 8.52102118D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1292575493 Total MP2 energy: -124.4475723291 Total CC2 energy: -124.4513955944 +--------------------------------------------+ ! 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: 13665 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3400568491 9.2534175751 2 0.4071885237 11.0801633647 3 0.5358832010 14.5821236735 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.111338745241198 @@ 1 2 -124.044207070663305 @@ 1 3 -123.915512393401286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3341 % Double Excitation Contribution : 2.6659 % ||T1||/||T2|| : 6.0424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.964380 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.072431 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.062405 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.038870 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.040540 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.037972 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.037972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.197316 Printed all double excitations greater than 0.032655 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7506 % Double Excitation Contribution : 2.2494 % ||T1||/||T2|| : 6.5922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.965548 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.040955 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.081769 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.046933 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.046931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.197738 Printed all double excitations greater than 0.029996 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3162 % Double Excitation Contribution : 4.6838 % ||T1||/||T2|| : 4.5111 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 | 82 | | -0.635976 | | 2 2 | 2 1 | 83 | | -0.256803 | | 3 3 | 1 1 | 97 | | 0.635946 | | 3 3 | 2 1 | 98 | | 0.256839 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.061774 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.054408 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.061769 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.054411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.195260 Printed all double excitations greater than 0.043284 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3047064875 8.2914853020 2 0.3519058256 9.5758446255 3 0.5016852197 13.6515492653 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.146689106900382 @@ 1 2 -124.099489768800510 @@ 1 3 -123.949710374694618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4482 % Double Excitation Contribution (+/-): 0.1250 % / 0.4268 % ||T1||/||T2|| : 13.4249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.960618 | | 1 1 | 4 3 | 58 | | -0.234874 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.028427 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.026257 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.016812 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.016812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199447 Printed all double excitations greater than 0.014857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6811 % Double Excitation Contribution (+/-): 0.0494 % / 0.2694 % ||T1||/||T2|| : 17.6807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.980316 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.024407 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.013376 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.016027 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.013343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.199681 Printed all double excitations greater than 0.011294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5907 % Double Excitation Contribution (+/-): 0.6610 % / 0.7483 % ||T1||/||T2|| : 8.3641 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 | 82 | | 0.629545 | | 2 2 | 2 1 | 83 | | 0.277498 | | 3 3 | 1 1 | 97 | | 0.629265 | | 3 3 | 2 1 | 98 | | 0.277379 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.043665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.198586 Printed all double excitations greater than 0.023743 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2571918981 6.9985475541 2 0.4300667706 11.7027121300 3 0.6262757337 17.0418296116 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.194203696306545 @@ 2 2 -124.021328823806073 @@ 2 3 -123.825119860660934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1775 % Double Excitation Contribution : 2.8225 % ||T1||/||T2|| : 5.8676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.950724 | | 2 1 | 2 3 | 32 | | 0.234787 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.058732 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.040708 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.044637 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.062426 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.036079 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.044637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197157 Printed all double excitations greater than 0.033601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0157 % Double Excitation Contribution : 2.9843 % ||T1||/||T2|| : 5.7016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.238443 | | 2 1 | 2 3 | 32 | | 0.945311 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.063178 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.104548 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.035029 | | 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | 0.041926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.196993 Printed all double excitations greater than 0.034550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3564 % Double Excitation Contribution : 5.6436 % ||T1||/||T2|| : 4.0889 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 | 46 | | -0.266872 | | 2 1 | 1 2 | 16 | | 0.866564 | | 2 1 | 2 2 | 17 | | 0.319263 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.083572 | | 1 1 2 1 | 17 22 1 1 | 62 22 | 1700 | -0.053419 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.074345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.194274 Printed all double excitations greater than 0.047513 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1488657965 4.0508443850 2 0.4057649913 11.0414270773 3 0.6055292225 16.4772883229 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.302529797852941 @@ 2 2 -124.045630603076845 @@ 2 3 -123.845866371913104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7050 % Double Excitation Contribution (+/-): 0.0605 % / 0.2345 % ||T1||/||T2|| : 18.3841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.890855 | | 2 1 | 2 3 | 32 | | 0.445665 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.014572 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.016341 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.010877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199705 Printed all double excitations greater than 0.010863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5033 % Double Excitation Contribution (+/-): 0.0792 % / 0.4175 % ||T1||/||T2|| : 14.1540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.441145 | | 2 1 | 2 3 | 32 | | 0.887634 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.016296 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.014153 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.016656 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.024326 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.024883 | | 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.018751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199503 Printed all double excitations greater than 0.014095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1054 % Double Excitation Contribution (+/-): 0.6084 % / 1.2862 % ||T1||/||T2|| : 7.1960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.892992 | | 2 1 | 2 2 | 17 | | 0.389221 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.035337 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.033159 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.037593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198096 Printed all double excitations greater than 0.027529 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 52 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2571918981 6.9985475541 2 0.4300667706 11.7027121300 3 0.6262757337 17.0418296116 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.194203696306545 @@ 3 2 -124.021328823806044 @@ 3 3 -123.825119860660934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1775 % Double Excitation Contribution : 2.8225 % ||T1||/||T2|| : 5.8676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.950724 | | 3 1 | 2 3 | 32 | | 0.234787 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.058732 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.040708 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.044637 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.062426 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.036079 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.044637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197157 Printed all double excitations greater than 0.033601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0157 % Double Excitation Contribution : 2.9843 % ||T1||/||T2|| : 5.7016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.238443 | | 3 1 | 2 3 | 32 | | 0.945311 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.063178 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.104548 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.035029 | | 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.041926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.196993 Printed all double excitations greater than 0.034550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3564 % Double Excitation Contribution : 5.6436 % ||T1||/||T2|| : 4.0889 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 | 52 | | -0.266872 | | 3 1 | 1 2 | 16 | | 0.866564 | | 3 1 | 2 2 | 17 | | 0.319263 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.074345 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.083572 | | 1 1 3 1 | 11 22 1 1 | 62 22 | 1700 | -0.053419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.194274 Printed all double excitations greater than 0.047513 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 52 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1488657965 4.0508443850 2 0.4057649913 11.0414270773 3 0.6055292225 16.4772883229 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.302529797852955 @@ 3 2 -124.045630603076816 @@ 3 3 -123.845866371913104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7050 % Double Excitation Contribution (+/-): 0.0605 % / 0.2345 % ||T1||/||T2|| : 18.3841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.890855 | | 3 1 | 2 3 | 32 | | 0.445665 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.014572 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.016341 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.010877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199705 Printed all double excitations greater than 0.010863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5033 % Double Excitation Contribution (+/-): 0.0792 % / 0.4175 % ||T1||/||T2|| : 14.1540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.441145 | | 3 1 | 2 3 | 32 | | 0.887634 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.016296 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.014153 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.016656 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.024326 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.024883 | | 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.018751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199503 Printed all double excitations greater than 0.014095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1054 % Double Excitation Contribution (+/-): 0.6084 % / 1.2862 % ||T1||/||T2|| : 7.1960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.892992 | | 3 1 | 2 2 | 17 | | 0.389221 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.037593 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.035337 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.033159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198096 Printed all double excitations greater than 0.027529 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5346941735 14.5497685904 2 0.5358817219 14.5820834263 3 0.6185301367 16.8310611957 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.916701420860093 @@ 4 2 -123.915513872456700 @@ 4 3 -123.832865457660219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0000 % Double Excitation Contribution : 5.0000 % ||T1||/||T2|| : 4.3589 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 | 34 | | 0.633830 | | 2 3 | 2 1 | 35 | | 0.258394 | | 3 2 | 1 1 | 19 | | -0.633830 | | 3 2 | 2 1 | 20 | | -0.258394 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.056146 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.056146 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.056146 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.056146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.194936 Printed all double excitations greater than 0.044721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4048 % Double Excitation Contribution : 5.5952 % ||T1||/||T2|| : 4.1076 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 | 34 | | 0.632899 | | 2 3 | 2 1 | 35 | | 0.255604 | | 3 2 | 1 1 | 19 | | 0.632899 | | 3 2 | 2 1 | 20 | | 0.255604 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.064619 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.058322 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.064619 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.058322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.194324 Printed all double excitations greater than 0.047309 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0814 % Double Excitation Contribution : 5.9186 % ||T1||/||T2|| : 3.9870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.967743 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.175034 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.060723 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.060723 | | 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.060797 | | 2 1 3 1 | 13 2 1 2 | 46 29 | 7474 | 0.068839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.193991 Printed all double excitations greater than 0.048656 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5179237417 14.0934219257 2 0.5338134911 14.5258040029 3 0.6028874777 16.4054027915 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.933471852721311 @@ 4 2 -123.917582103274128 @@ 4 3 -123.848508116661250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4795 % Double Excitation Contribution (+/-): 0.4106 % / 1.1099 % ||T1||/||T2|| : 8.0478 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 | 34 | | 0.630483 | | 2 3 | 2 1 | 35 | | 0.266804 | | 3 2 | 1 1 | 19 | | 0.630483 | | 3 2 | 2 1 | 20 | | 0.266804 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.026415 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.026415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.198474 Printed all double excitations greater than 0.024662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2104 % Double Excitation Contribution (+/-): 0.4477 % / 1.3419 % ||T1||/||T2|| : 7.4080 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 | 34 | | -0.644827 | | 2 3 | 2 1 | 35 | | -0.261649 | | 3 2 | 1 1 | 19 | | 0.644827 | | 3 2 | 2 1 | 20 | | 0.261649 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.031742 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.031742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198202 Printed all double excitations greater than 0.026755 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5680 % Double Excitation Contribution (+/-): 0.0675 % / 0.3646 % ||T1||/||T2|| : 15.1815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.981801 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.021284 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.020829 | | 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.019393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199568 Printed all double excitations greater than 0.013145 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -124.4513955943783969 Iter. 1: Coupled cluster CCSD energy : -124.4518281357900662 Iter. 2: Coupled cluster CCSD energy : -124.4594671378787609 Iter. 3: Coupled cluster CCSD energy : -124.4599262385262790 Iter. 4: Coupled cluster CCSD energy : -124.4596393740947349 Iter. 5: Coupled cluster CCSD energy : -124.4596816489325306 Iter. 6: Coupled cluster CCSD energy : -124.4596662648285275 Iter. 7: Coupled cluster CCSD energy : -124.4596666097047546 Iter. 8: Coupled cluster CCSD energy : -124.4596668176394445 Iter. 9: Coupled cluster CCSD energy : -124.4596668446886554 Iter. 10: Coupled cluster CCSD energy : -124.4596667868349016 Iter. 11: Coupled cluster CCSD energy : -124.4596667969966006 Iter. 12: Coupled cluster CCSD energy : -124.4596667960538525 CCSD energy converged to within 0.10D-07 is -124.459666796054 Final 2-norm of the CC vector function: 1.45559964D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1292575493 Total RSTAR energy: -124.4513955944 Total CCSD energy: -124.4596667961 +--------------------------------------------+ ! 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: 13665 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 0.3414608486 9.2916223429 2 0.4024650919 10.9516322475 3 0.4686129155 12.7516060899 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.118205947490978 @@ 1 2 -124.057201704127181 @@ 1 3 -123.991053880536469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4470 % Double Excitation Contribution : 4.5530 % ||T1||/||T2|| : 4.5786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.956343 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.087636 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.078686 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.078071 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.049648 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.050656 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.050656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.195394 Printed all double excitations greater than 0.042675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6480 % Double Excitation Contribution : 6.3520 % ||T1||/||T2|| : 3.8397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.944859 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.062090 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.112003 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.107937 | | 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | 0.059345 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.107937 | | 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | 0.059345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.193544 Printed all double excitations greater than 0.050406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.3088 % Double Excitation Contribution : 68.6912 % ||T1||/||T2|| : 0.6751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.424967 | | 2 2 | 1 1 | 82 | | 0.230496 | | 3 3 | 1 1 | 97 | | -0.230496 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.391542 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.412875 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.391542 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.412875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.111909 Printed all double excitations greater than 0.165760 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 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 0.3087679345 8.4020028962 2 0.3571983869 9.7198625456 3 0.5018553777 13.6561795008 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.150898861597142 @@ 1 2 -124.102468409135298 @@ 1 3 -123.957811418341720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0534 % Double Excitation Contribution (+/-): 0.1465 % / 0.8001 % ||T1||/||T2|| : 10.2293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.961755 | | 1 1 | 4 3 | 58 | | -0.229749 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.037336 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.037944 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.023326 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.023326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199051 Printed all double excitations greater than 0.019459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3373 % Double Excitation Contribution (+/-): 0.0513 % / 0.6114 % ||T1||/||T2|| : 12.2435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.980992 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.035674 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.025643 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.020835 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.018305 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.024498 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.024498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.199336 Printed all double excitations greater than 0.016281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3781 % Double Excitation Contribution (+/-): 0.6247 % / 0.9972 % ||T1||/||T2|| : 7.7882 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 | 82 | | 0.624118 | | 2 2 | 2 1 | 83 | | 0.284753 | | 3 3 | 1 1 | 97 | | 0.623938 | | 3 3 | 2 1 | 98 | | 0.284672 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.034653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.198371 Printed all double excitations greater than 0.025471 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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 0.2565285300 6.9804963910 2 0.4266199264 11.6089187277 3 0.6236158560 16.9694506576 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.203138266040256 @@ 2 2 -124.033046869697984 @@ 2 3 -123.836050940033132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8794 % Double Excitation Contribution : 5.1206 % ||T1||/||T2|| : 4.3045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.938527 | | 2 1 | 2 3 | 32 | | 0.235497 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.087104 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.048685 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.059302 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.099256 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.059302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.194812 Printed all double excitations greater than 0.045257 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1555 % Double Excitation Contribution : 7.8445 % ||T1||/||T2|| : 3.4275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.226657 | | 2 1 | 2 3 | 32 | | 0.921446 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.078229 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.201226 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.060428 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.058506 | | 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | 0.068943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.191995 Printed all double excitations greater than 0.056016 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.6144 % Double Excitation Contribution : 46.3856 % ||T1||/||T2|| : 1.0751 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 | 46 | | -0.638066 | | 2 1 | 1 2 | 16 | | 0.278452 | | 2 1 | 3 3 | 33 | | -0.158681 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.501829 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.378657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.146444 Printed all double excitations greater than 0.136214 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1539898336 4.1902765259 2 0.4079913851 11.1020103349 3 0.6141638301 16.7122479500 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.305676962475303 @@ 2 2 -124.051675410932447 @@ 2 3 -123.845502965907613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4899 % Double Excitation Contribution (+/-): 0.0646 % / 0.4455 % ||T1||/||T2|| : 13.9654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.890266 | | 2 1 | 2 3 | 32 | | 0.444516 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024350 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.022782 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.021285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199489 Printed all double excitations greater than 0.014285 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9857 % Double Excitation Contribution (+/-): 0.0942 % / 0.9201 % ||T1||/||T2|| : 9.8790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.437662 | | 2 1 | 2 3 | 32 | | 0.886742 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.021961 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.026319 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.042200 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.038967 | | 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.034526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198983 Printed all double excitations greater than 0.020142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0558 % Double Excitation Contribution (+/-): 0.5078 % / 4.4364 % ||T1||/||T2|| : 4.3847 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 | 46 | | -0.501001 | | 2 1 | 1 2 | 16 | | 0.747883 | | 2 1 | 2 2 | 17 | | 0.336783 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.134652 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.096442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.194993 Printed all double excitations greater than 0.044471 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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 0.2565285300 6.9804963910 2 0.4266199264 11.6089187277 3 0.6236158560 16.9694506576 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.203138266040270 @@ 3 2 -124.033046869697998 @@ 3 3 -123.836050940033132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8794 % Double Excitation Contribution : 5.1206 % ||T1||/||T2|| : 4.3045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.938527 | | 3 1 | 2 3 | 32 | | 0.235497 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.087104 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.048685 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.059302 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.099256 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.059302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.194812 Printed all double excitations greater than 0.045257 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1555 % Double Excitation Contribution : 7.8445 % ||T1||/||T2|| : 3.4275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.226657 | | 3 1 | 2 3 | 32 | | 0.921446 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.078229 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.201226 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.060428 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.058506 | | 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.068943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.191995 Printed all double excitations greater than 0.056016 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.6144 % Double Excitation Contribution : 46.3856 % ||T1||/||T2|| : 1.0751 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 | 52 | | -0.638066 | | 3 1 | 1 2 | 16 | | 0.278452 | | 3 1 | 3 3 | 33 | | -0.158681 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.501829 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.378657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.146444 Printed all double excitations greater than 0.136214 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1539898336 4.1902765259 2 0.4079913851 11.1020103349 3 0.6141638301 16.7122479500 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.305676962475303 @@ 3 2 -124.051675410932447 @@ 3 3 -123.845502965907613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4899 % Double Excitation Contribution (+/-): 0.0646 % / 0.4455 % ||T1||/||T2|| : 13.9654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.890266 | | 3 1 | 2 3 | 32 | | 0.444516 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024350 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.022782 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.021285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199489 Printed all double excitations greater than 0.014285 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9857 % Double Excitation Contribution (+/-): 0.0942 % / 0.9201 % ||T1||/||T2|| : 9.8790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.437662 | | 3 1 | 2 3 | 32 | | 0.886742 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.021961 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.026319 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.042200 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.038967 | | 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.034526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198983 Printed all double excitations greater than 0.020142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0558 % Double Excitation Contribution (+/-): 0.5078 % / 4.4364 % ||T1||/||T2|| : 4.3847 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 | 52 | | -0.501001 | | 3 1 | 1 2 | 16 | | 0.747883 | | 3 1 | 2 2 | 17 | | 0.336783 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.134652 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.096442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.194993 Printed all double excitations greater than 0.044471 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 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 0.4686136326 12.7516256019 2 0.5377360655 14.6325426813 3 0.5480095538 14.9120985187 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.991053163484210 @@ 4 2 -123.921930730575482 @@ 4 3 -123.911657242273165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.7699 % Double Excitation Contribution : 76.2301 % ||T1||/||T2|| : 0.5584 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 | 34 | | -0.200827 | | 3 2 | 1 1 | 19 | | -0.200827 | | 4 1 | 1 3 | 13 | | -0.370288 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.682298 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.359757 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.359757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.097509 Printed all double excitations greater than 0.174620 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1358 % Double Excitation Contribution : 5.8642 % ||T1||/||T2|| : 4.0066 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 | 34 | | 0.625982 | | 2 3 | 2 1 | 35 | | 0.266270 | | 3 2 | 1 1 | 19 | | -0.625982 | | 3 2 | 2 1 | 20 | | -0.266270 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.048552 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.048552 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.048552 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.048552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.194047 Printed all double excitations greater than 0.048432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1450 % Double Excitation Contribution : 13.8550 % ||T1||/||T2|| : 2.4935 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 | 34 | | 0.581198 | | 2 3 | 2 1 | 35 | | 0.244483 | | 3 2 | 1 1 | 19 | | 0.581198 | | 3 2 | 2 1 | 20 | | 0.244483 | | 4 1 | 1 3 | 13 | | -0.232336 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.232861 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.116215 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.116215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.185629 Printed all double excitations greater than 0.074445 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 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 0.4676389915 12.7251042702 2 0.5199112769 14.1475055121 3 0.5481737304 14.9165659914 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.992027804519807 @@ 4 2 -123.939755519105788 @@ 4 3 -123.911493065665965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.1474 % Double Excitation Contribution (+/-): 0.6281 % / 64.2245 % ||T1||/||T2|| : 0.7362 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 | 34 | | -0.382678 | | 2 3 | 2 1 | 35 | | -0.164858 | | 3 2 | 1 1 | 19 | | 0.382678 | | 3 2 | 2 1 | 20 | | 0.164858 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.620868 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.332634 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.332634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.118571 Printed all double excitations greater than 0.161062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2875 % Double Excitation Contribution (+/-): 0.3965 % / 1.3160 % ||T1||/||T2|| : 7.5758 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 | 34 | | 0.625842 | | 2 3 | 2 1 | 35 | | 0.275736 | | 3 2 | 1 1 | 19 | | 0.625842 | | 3 2 | 2 1 | 20 | | 0.275736 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.010439 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.010439 | | 4 2 2 1 | 3 1 1 3 | 48 31 | (-) 2388 | -0.014088 | | 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | 0.008962 | | 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | 0.007432 | | 4 2 2 1 | 3 2 1 3 | 48 32 | (-) 2466 | -0.009125 | | 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | -0.005850 | | 1 2 3 1 | 25 1 1 1 | 76 1 | (-) 76 | 0.005315 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (+) 2413 | 0.005825 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | 0.013796 | | 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | 0.008661 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (+) 3541 | 0.005825 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | -0.013796 | | 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | -0.008661 | | 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | 0.005850 | | 3 1 1 2 | 1 4 1 1 | 1 49 | (-) 3745 | -0.005315 | | 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | -0.007432 | | 3 1 1 2 | 1 9 3 1 | 31 54 | (-) 4165 | -0.014088 | | 3 1 1 2 | 2 9 3 1 | 32 54 | (-) 4166 | -0.009125 | | 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.008962 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | -0.005496 | | 4 1 1 1 | 1 16 3 2 | 13 43 | (+) 8113 | 0.007038 | | 4 1 1 1 | 1 16 3 2 | 13 43 | (-) 8113 | -0.009376 | | 4 1 1 1 | 5 16 3 2 | 17 43 | (+) 8117 | -0.009785 | | 4 1 1 1 | 5 16 3 2 | 17 43 | (-) 8117 | 0.011438 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.023371 | | 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | 0.012927 | | 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | -0.015025 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | 0.011972 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | -0.014951 | | 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.011392 | | 4 1 1 1 | 6 19 1 2 | 6 46 | (-) 8250 | 0.006315 | | 4 1 1 1 | 1 19 2 2 | 7 46 | (+) 8251 | -0.009813 | | 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | 0.007292 | | 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | -0.008507 | | 4 1 1 1 | 2 24 1 3 | 2 78 | (+) 9782 | -0.009785 | | 4 1 1 1 | 2 24 1 3 | 2 78 | (-) 9782 | 0.011438 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.018430 | | 4 1 1 1 | 2 25 1 3 | 2 79 | (-) 9830 | 0.010921 | | 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | -0.012145 | | 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.011703 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.023371 | | 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | 0.012927 | | 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | -0.015025 | | 4 1 1 1 | 5 26 3 3 | 17 80 | (-) 9893 | 0.006718 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.008320 | | 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | 0.007825 | | 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | -0.005510 | | 3 1 2 1 | 4 3 1 2 | 22 30 | (-) 7498 | 0.006482 | | 3 1 2 1 | 5 3 1 2 | 23 30 | (-) 7499 | 0.005509 | | 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.015902 | | 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | 0.006240 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.018430 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (-) 8180 | 0.010921 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | 0.009239 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | -0.012145 | | 3 1 2 1 | 14 18 1 2 | 32 45 | (-) 8228 | 0.006718 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.009882 | | 3 1 2 1 | 14 19 1 2 | 32 46 | (-) 8276 | 0.007307 | | 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | -0.006426 | | 3 1 2 1 | 3 23 1 3 | 21 77 | (-) 9753 | 0.007963 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.017087 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.017010 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | -0.005898 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | -0.010549 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (+) 9805 | -0.017459 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | 0.011949 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | -0.005433 | | 3 1 2 1 | 9 24 1 3 | 27 78 | (+) 9807 | 0.006718 | | 3 1 2 1 | 9 24 1 3 | 27 78 | (-) 9807 | -0.006956 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | -0.005657 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.007820 | | 3 1 2 1 | 11 24 1 3 | 29 78 | (+) 9809 | 0.007116 | | 3 1 2 1 | 11 24 1 3 | 29 78 | (-) 9809 | -0.006532 | | 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.015902 | | 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | 0.006240 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.009882 | | 3 1 2 1 | 14 27 1 3 | 32 81 | (-) 9956 | 0.007307 | | 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | -0.006426 | | 2 1 3 1 | 4 3 1 2 | 37 30 | (-) 7513 | 0.006482 | | 2 1 3 1 | 5 3 1 2 | 38 30 | (-) 7514 | 0.005509 | | 2 1 3 1 | 3 15 1 2 | 36 42 | (-) 8088 | 0.007963 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.017087 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.017010 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | -0.005898 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | 0.010549 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (+) 8140 | -0.017459 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.011949 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | -0.005433 | | 2 1 3 1 | 9 16 1 2 | 42 43 | (+) 8142 | 0.006718 | | 2 1 3 1 | 9 16 1 2 | 42 43 | (-) 8142 | -0.006956 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.005657 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.007820 | | 2 1 3 1 | 11 16 1 2 | 44 43 | (+) 8144 | 0.007116 | | 2 1 3 1 | 11 16 1 2 | 44 43 | (-) 8144 | -0.006532 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.009878 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.011703 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.008320 | | 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | 0.007825 | | 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | -0.005510 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | -0.005496 | | 2 1 3 1 | 13 23 1 3 | 46 77 | (+) 9778 | 0.007038 | | 2 1 3 1 | 13 23 1 3 | 46 77 | (-) 9778 | -0.009376 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | 0.011972 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | -0.014951 | | 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.011392 | | 2 1 3 1 | 6 26 1 3 | 39 80 | (-) 9915 | -0.006315 | | 2 1 3 1 | 7 26 1 3 | 40 80 | (+) 9916 | -0.009813 | | 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | 0.007292 | | 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | -0.008507 | | 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | -0.009239 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.009878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198280 Printed all double excitations greater than 0.005235 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9719 % Double Excitation Contribution (+/-): 0.3923 % / 5.6358 % ||T1||/||T2|| : 3.9483 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 | 34 | | -0.624411 | | 2 3 | 2 1 | 35 | | -0.266787 | | 3 2 | 1 1 | 19 | | 0.624411 | | 3 2 | 2 1 | 20 | | 0.266787 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.161697 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.081960 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.081960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.193878 Printed all double excitations greater than 0.049104 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -124.4596667960538525 Iter. 1: Coupled cluster CC3 energy : -124.4701366441049828 Iter. 2: Coupled cluster CC3 energy : -124.4699143116030768 Iter. 3: Coupled cluster CC3 energy : -124.4703481168846793 Iter. 4: Coupled cluster CC3 energy : -124.4704492283149051 Iter. 5: Coupled cluster CC3 energy : -124.4704358124377990 Iter. 6: Coupled cluster CC3 energy : -124.4704359080843261 Iter. 7: Coupled cluster CC3 energy : -124.4704364443579436 Iter. 8: Coupled cluster CC3 energy : -124.4704362800746367 Iter. 9: Coupled cluster CC3 energy : -124.4704362963490496 Iter. 10: Coupled cluster CC3 energy : -124.4704362905888502 CC3 energy converged to within 0.10D-07 is -124.470436290589 Final 2-norm of the CC vector function: 2.72954619D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1292575493 Total RSTAR energy: -124.4596667961 Total CC3 energy: -124.4704362906 +--------------------------------------------+ ! 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: 13665 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= 0.468613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3361429296 9.1469144071 2 0.3995008220 10.8709703584 3 0.4407660332 11.9938538753 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.134293360979939 @@ 1 2 -124.070935468632598 @@ 1 3 -124.029670257418559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5770 % Double Excitation Contribution : 5.4230 % ||T1||/||T2|| : 4.1761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.952675 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.096497 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.081505 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.079825 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.052652 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.061253 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.061253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194501 Printed all double excitations greater than 0.046575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1799 % Double Excitation Contribution : 7.8201 % ||T1||/||T2|| : 3.4333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.939479 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.063543 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.114813 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.127164 | | 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | 0.063095 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.127164 | | 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | 0.063095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.192021 Printed all double excitations greater than 0.055929 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.2544 % Double Excitation Contribution : 77.7456 % ||T1||/||T2|| : 0.5350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.377854 | | 2 2 | 1 1 | 82 | | 0.176642 | | 3 3 | 1 1 | 97 | | -0.176642 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.421963 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.437022 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.421963 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.437022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.094349 Printed all double excitations greater than 0.176347 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= 0.440766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336241 9.149585 2 0.399551 10.872341 3 0.441034 12.001150 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= 0.441034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336240 9.149565 2 0.399551 10.872331 3 0.441032 12.001093 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 -124.029404240769864 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 : 94.5870 % Double Excitation Contribution : 5.4130 % ||T1||/||T2|| : 4.1802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.952715 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.096381 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.081462 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.079815 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.052621 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.061145 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.061145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194512 Printed all double excitations greater than 0.046532 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1895 % Double Excitation Contribution : 7.8105 % ||T1||/||T2|| : 3.4356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.939491 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.063508 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.114767 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.127076 | | 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | 0.063082 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.127076 | | 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | 0.063082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 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 : 12.0011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.3043 % Double Excitation Contribution : 77.6957 % ||T1||/||T2|| : 0.5358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.378309 | | 2 2 | 1 1 | 82 | | 0.176812 | | 3 3 | 1 1 | 97 | | -0.176812 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.421726 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.436975 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.421726 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.436975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.094455 Printed all double excitations greater than 0.176290 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= 0.399551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336381 9.153402 2 0.399623 10.874297 Converged root to diff. -0.000072 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.070813225062039 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 : 94.6016 % Double Excitation Contribution : 5.3984 % ||T1||/||T2|| : 4.1862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.952772 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.096224 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.081398 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.079797 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.052577 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.060977 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.060977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.194527 Printed all double excitations greater than 0.046469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2135 % Double Excitation Contribution : 7.7865 % ||T1||/||T2|| : 3.4413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.939567 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.063482 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.114721 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.126802 | | 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | 0.063033 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.126802 | | 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | 0.063033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.192056 Printed all double excitations greater than 0.055809 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.336381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336584 9.158925 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.336584 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336584 9.158911 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 -124.133852484477273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6225 % Double Excitation Contribution : 5.3775 % ||T1||/||T2|| : 4.1948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.952865 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.096025 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.081327 | | 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.079772 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.052524 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.060722 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.060722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.194548 Printed all double excitations greater than 0.046379 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 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= 0.501855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3038019776 8.2668723367 2 0.3560488180 9.6885811851 3 0.5006674579 13.6238545588 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.166634312972946 @@ 1 2 -124.114387472553716 @@ 1 3 -123.969768832671519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8468 % Double Excitation Contribution (+/-): 0.1880 % / 0.9652 % ||T1||/||T2|| : 9.2581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.962575 | | 1 1 | 4 3 | 58 | | -0.224786 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.039354 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.039451 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.028197 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.028197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198843 Printed all double excitations greater than 0.021478 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2320 % Double Excitation Contribution (+/-): 0.0650 % / 0.7030 % ||T1||/||T2|| : 11.3671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.982029 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.037493 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.025941 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.021565 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.018256 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.026727 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.026727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199231 Printed all double excitations greater than 0.017527 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7014 % Double Excitation Contribution (+/-): 0.9731 % / 1.3255 % ||T1||/||T2|| : 6.5195 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 | 82 | | 0.621063 | | 2 2 | 2 1 | 83 | | 0.285527 | | 3 3 | 1 1 | 97 | | 0.620932 | | 3 3 | 2 1 | 98 | | 0.285468 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.048289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.197688 Printed all double excitations greater than 0.030322 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= 0.500667 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303805 8.266946 2 0.356050 9.688606 3 0.500664 13.623756 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 -123.969772466843708 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8468 % Double Excitation Contribution (+/-): 0.1880 % / 0.9652 % ||T1||/||T2|| : 9.2581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.962575 | | 1 1 | 4 3 | 58 | | -0.224786 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.039354 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.039451 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.028197 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.028197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198843 Printed all double excitations greater than 0.021478 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2320 % Double Excitation Contribution (+/-): 0.0650 % / 0.7030 % ||T1||/||T2|| : 11.3671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.982028 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.037493 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.025941 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.021565 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.018256 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.026727 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.026727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199231 Printed all double excitations greater than 0.017527 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7014 % Double Excitation Contribution (+/-): 0.9731 % / 1.3255 % ||T1||/||T2|| : 6.5195 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 | 82 | | 0.621063 | | 2 2 | 2 1 | 83 | | 0.285527 | | 3 3 | 1 1 | 97 | | 0.620932 | | 3 3 | 2 1 | 98 | | 0.285468 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.048289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.197688 Printed all double excitations greater than 0.030322 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= 0.356050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304259 8.279319 2 0.356222 9.693289 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= 0.356222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304259 8.279310 2 0.356222 9.693286 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 -124.114214582426882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8582 % Double Excitation Contribution (+/-): 0.1858 % / 0.9561 % ||T1||/||T2|| : 9.3048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.962521 | | 1 1 | 4 3 | 58 | | -0.225088 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.039216 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.039393 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.027933 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.027933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198855 Printed all double excitations greater than 0.021371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2371 % Double Excitation Contribution (+/-): 0.0642 % / 0.6986 % ||T1||/||T2|| : 11.4053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.981962 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.037397 | | 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.025931 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.021524 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.018247 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.026651 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.026651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199236 Printed all double excitations greater than 0.017469 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.304259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304407 8.283341 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.304407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.304407 8.283333 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 -124.166029388470818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8613 % Double Excitation Contribution (+/-): 0.1851 % / 0.9536 % ||T1||/||T2|| : 9.3177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.962528 | | 1 1 | 4 3 | 58 | | -0.225120 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.039173 | | 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.039361 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.027870 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.027870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198858 Printed all double excitations greater than 0.021342 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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= 0.623616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2537509164 6.9049136806 2 0.4235409772 11.5251362586 3 0.5959963847 16.2178866132 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.216685374160335 @@ 2 2 -124.046895313412747 @@ 2 3 -123.874439905839751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1832 % Double Excitation Contribution : 5.8168 % ||T1||/||T2|| : 4.0239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.936924 | | 2 1 | 2 3 | 32 | | 0.227825 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.096476 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.050563 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.060891 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.103595 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.060891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.194096 Printed all double excitations greater than 0.048236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7532 % Double Excitation Contribution : 9.2468 % ||T1||/||T2|| : 3.1328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.217746 | | 2 1 | 2 3 | 32 | | 0.916176 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.088561 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.219693 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.063370 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.068175 | | 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | 0.071408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.190529 Printed all double excitations greater than 0.060817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.6371 % Double Excitation Contribution : 82.3629 % ||T1||/||T2|| : 0.4628 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 | 46 | | -0.334386 | | 2 1 | 1 2 | 16 | | 0.116251 | | 2 1 | 3 3 | 33 | | -0.197968 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.690781 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.492285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.083993 Printed all double excitations greater than 0.181508 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= 0.595996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253822 6.906842 2 0.423605 11.526880 3 0.596380 16.228327 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= 0.596380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253821 6.906818 2 0.423604 11.526859 3 0.596375 16.228187 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.874061385903815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1900 % Double Excitation Contribution : 5.8100 % ||T1||/||T2|| : 4.0264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.936939 | | 2 1 | 2 3 | 32 | | 0.227895 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.096369 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.050523 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.060873 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.103561 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.060873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.194103 Printed all double excitations greater than 0.048208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7639 % Double Excitation Contribution : 9.2361 % ||T1||/||T2|| : 3.1348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.217820 | | 2 1 | 2 3 | 32 | | 0.916214 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.088415 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.219580 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.063354 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.068175 | | 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | 0.071392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.190540 Printed all double excitations greater than 0.060782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.8163 % Double Excitation Contribution : 82.1837 % ||T1||/||T2|| : 0.4656 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 | 46 | | -0.336551 | | 2 1 | 1 2 | 16 | | 0.117103 | | 2 1 | 3 3 | 33 | | -0.198132 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.689802 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.491957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.084419 Printed all double excitations greater than 0.181310 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= 0.423604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254231 6.917969 2 0.423970 11.536802 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= 0.423970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254230 6.917950 2 0.423969 11.536785 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 -124.046467236751354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2341 % Double Excitation Contribution : 5.7659 % ||T1||/||T2|| : 4.0427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.937058 | | 2 1 | 2 3 | 32 | | 0.228345 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.095773 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.050439 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.060767 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.103376 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.060767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.194149 Printed all double excitations greater than 0.048024 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8575 % Double Excitation Contribution : 9.1425 % ||T1||/||T2|| : 3.1524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.218301 | | 2 1 | 2 3 | 32 | | 0.916586 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.087572 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.218413 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.063198 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.067670 | | 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | 0.071294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.190638 Printed all double excitations greater than 0.060473 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254583 6.927544 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254582 6.927527 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 -124.215854331896310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2713 % Double Excitation Contribution : 5.7287 % ||T1||/||T2|| : 4.0566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.937183 | | 2 1 | 2 3 | 32 | | 0.228616 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.095270 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.050380 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.060678 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.103217 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.060678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.194187 Printed all double excitations greater than 0.047869 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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= 0.614164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1535853300 4.1792694234 2 0.4052047515 11.0261821778 3 0.5903639929 16.0646214359 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.316850960597222 @@ 2 2 -124.065231539052775 @@ 2 3 -123.880072297639927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3989 % Double Excitation Contribution (+/-): 0.0775 % / 0.5236 % ||T1||/||T2|| : 12.8588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.892600 | | 2 1 | 2 3 | 32 | | 0.439059 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027286 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.023550 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199398 Printed all double excitations greater than 0.015507 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8048 % Double Excitation Contribution (+/-): 0.1236 % / 1.0716 % ||T1||/||T2|| : 9.0921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.431522 | | 2 1 | 2 3 | 32 | | 0.888838 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.021922 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.033028 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.045676 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.039831 | | 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.035529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198801 Printed all double excitations greater than 0.021865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.7925 % Double Excitation Contribution (+/-): 0.8759 % / 56.3316 % ||T1||/||T2|| : 0.8649 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 | 46 | | -0.635451 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.585025 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.167847 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.381925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.130832 Printed all double excitations greater than 0.151271 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= 0.590364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153613 4.180012 2 0.405255 11.027551 3 0.590694 16.073605 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= 0.590694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153612 4.180002 2 0.405255 11.027538 3 0.590692 16.073535 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 -123.879744718839547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3990 % Double Excitation Contribution (+/-): 0.0775 % / 0.5235 % ||T1||/||T2|| : 12.8600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.892575 | | 2 1 | 2 3 | 32 | | 0.439109 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027276 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.023549 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199398 Printed all double excitations greater than 0.015505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8060 % Double Excitation Contribution (+/-): 0.1233 % / 1.0706 % ||T1||/||T2|| : 9.0970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.431580 | | 2 1 | 2 3 | 32 | | 0.888817 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.021925 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.032986 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.045657 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.039825 | | 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.035531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198802 Printed all double excitations greater than 0.021854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.1610 % Double Excitation Contribution (+/-): 0.8673 % / 55.9717 % ||T1||/||T2|| : 0.8714 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 | 46 | | -0.638202 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.583035 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.167388 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.380927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.131394 Printed all double excitations greater than 0.150783 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= 0.405255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153881 4.187312 2 0.405636 11.037923 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= 0.405636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153881 4.187302 2 0.405636 11.037911 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 -124.064800513445832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4048 % Double Excitation Contribution (+/-): 0.0767 % / 0.5185 % ||T1||/||T2|| : 12.9228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.892414 | | 2 1 | 2 3 | 32 | | 0.439482 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027109 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.023480 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199404 Printed all double excitations greater than 0.015430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8191 % Double Excitation Contribution (+/-): 0.1212 % / 1.0598 % ||T1||/||T2|| : 9.1477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.432083 | | 2 1 | 2 3 | 32 | | 0.888639 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.021912 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.032513 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.045473 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.039773 | | 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.035493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198816 Printed all double excitations greater than 0.021734 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.153881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154181 4.195489 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154181 4.195483 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 -124.316255122309386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4110 % Double Excitation Contribution (+/-): 0.0759 % / 0.5131 % ||T1||/||T2|| : 12.9915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.892241 | | 2 1 | 2 3 | 32 | | 0.439884 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026928 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.023415 | | 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199410 Printed all double excitations greater than 0.015349 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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= 0.623616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2537509164 6.9049136806 2 0.4235409772 11.5251362586 3 0.5959963847 16.2178866132 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.216685374160349 @@ 3 2 -124.046895313412747 @@ 3 3 -123.874439905839751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1832 % Double Excitation Contribution : 5.8168 % ||T1||/||T2|| : 4.0239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.936924 | | 3 1 | 2 3 | 32 | | 0.227825 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.096476 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.050563 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.060891 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.103595 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.060891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.194096 Printed all double excitations greater than 0.048236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7532 % Double Excitation Contribution : 9.2468 % ||T1||/||T2|| : 3.1328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.217746 | | 3 1 | 2 3 | 32 | | 0.916176 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.088561 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.219693 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.063370 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.068175 | | 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.071408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.190529 Printed all double excitations greater than 0.060817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.6371 % Double Excitation Contribution : 82.3629 % ||T1||/||T2|| : 0.4628 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 | 52 | | -0.334386 | | 3 1 | 1 2 | 16 | | 0.116251 | | 3 1 | 3 3 | 33 | | -0.197968 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.690781 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.492285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.083993 Printed all double excitations greater than 0.181508 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= 0.595996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253822 6.906842 2 0.423605 11.526880 3 0.596380 16.228327 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= 0.596380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253821 6.906818 2 0.423604 11.526859 3 0.596375 16.228187 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.874061385903815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1900 % Double Excitation Contribution : 5.8100 % ||T1||/||T2|| : 4.0264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.936939 | | 3 1 | 2 3 | 32 | | 0.227895 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.096369 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.050523 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.060873 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.103561 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.060873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.194103 Printed all double excitations greater than 0.048208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7639 % Double Excitation Contribution : 9.2361 % ||T1||/||T2|| : 3.1348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.217820 | | 3 1 | 2 3 | 32 | | 0.916214 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.088415 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.219580 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.063354 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.068175 | | 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.071392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.190540 Printed all double excitations greater than 0.060782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.8163 % Double Excitation Contribution : 82.1837 % ||T1||/||T2|| : 0.4656 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 | 52 | | -0.336551 | | 3 1 | 1 2 | 16 | | 0.117103 | | 3 1 | 3 3 | 33 | | -0.198132 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.689802 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.491957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.084419 Printed all double excitations greater than 0.181310 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= 0.423604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254231 6.917969 2 0.423970 11.536802 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= 0.423970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254230 6.917950 2 0.423969 11.536785 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 -124.046467236751340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2341 % Double Excitation Contribution : 5.7659 % ||T1||/||T2|| : 4.0427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.937058 | | 3 1 | 2 3 | 32 | | 0.228345 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.095773 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.050439 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.060767 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.103376 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.060767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.194149 Printed all double excitations greater than 0.048024 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8575 % Double Excitation Contribution : 9.1425 % ||T1||/||T2|| : 3.1524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.218301 | | 3 1 | 2 3 | 32 | | 0.916586 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.087572 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.218413 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | 0.063198 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.067670 | | 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.071294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.190638 Printed all double excitations greater than 0.060473 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254583 6.927544 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254582 6.927527 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 -124.215854331896324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2713 % Double Excitation Contribution : 5.7287 % ||T1||/||T2|| : 4.0566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.937183 | | 3 1 | 2 3 | 32 | | 0.228616 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.095270 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.050380 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.060678 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.103217 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.060678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.194187 Printed all double excitations greater than 0.047869 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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= 0.614164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1535853300 4.1792694234 2 0.4052047515 11.0261821778 3 0.5903639929 16.0646214359 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.316850960597236 @@ 3 2 -124.065231539052760 @@ 3 3 -123.880072297639927 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3989 % Double Excitation Contribution (+/-): 0.0775 % / 0.5236 % ||T1||/||T2|| : 12.8588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.892600 | | 3 1 | 2 3 | 32 | | 0.439059 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027286 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.023550 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199398 Printed all double excitations greater than 0.015507 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8048 % Double Excitation Contribution (+/-): 0.1236 % / 1.0716 % ||T1||/||T2|| : 9.0921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.431522 | | 3 1 | 2 3 | 32 | | 0.888838 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.021922 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.033028 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.045676 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.039831 | | 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.035529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198801 Printed all double excitations greater than 0.021865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.7925 % Double Excitation Contribution (+/-): 0.8759 % / 56.3316 % ||T1||/||T2|| : 0.8649 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 | 52 | | -0.635451 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.585025 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.167847 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.381925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.130832 Printed all double excitations greater than 0.151271 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= 0.590364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153613 4.180012 2 0.405255 11.027551 3 0.590694 16.073605 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= 0.590694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153612 4.180002 2 0.405255 11.027538 3 0.590692 16.073535 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 -123.879744718839547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3990 % Double Excitation Contribution (+/-): 0.0775 % / 0.5235 % ||T1||/||T2|| : 12.8600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.892575 | | 3 1 | 2 3 | 32 | | 0.439109 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027276 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.023549 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199398 Printed all double excitations greater than 0.015505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8060 % Double Excitation Contribution (+/-): 0.1233 % / 1.0706 % ||T1||/||T2|| : 9.0970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.431580 | | 3 1 | 2 3 | 32 | | 0.888817 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.021925 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.032986 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.045657 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.039825 | | 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.035531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198802 Printed all double excitations greater than 0.021854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.1610 % Double Excitation Contribution (+/-): 0.8673 % / 55.9717 % ||T1||/||T2|| : 0.8714 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 | 52 | | -0.638202 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.583035 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.167388 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.380927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.131394 Printed all double excitations greater than 0.150783 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= 0.405255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153881 4.187312 2 0.405636 11.037923 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= 0.405636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153881 4.187302 2 0.405636 11.037911 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 -124.064800513445817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4048 % Double Excitation Contribution (+/-): 0.0767 % / 0.5185 % ||T1||/||T2|| : 12.9228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.892414 | | 3 1 | 2 3 | 32 | | 0.439482 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027109 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.023480 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199404 Printed all double excitations greater than 0.015430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8191 % Double Excitation Contribution (+/-): 0.1212 % / 1.0598 % ||T1||/||T2|| : 9.1477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.432083 | | 3 1 | 2 3 | 32 | | 0.888639 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.021912 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.032513 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.045473 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.039773 | | 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.035493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198816 Printed all double excitations greater than 0.021734 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.153881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154181 4.195489 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154181 4.195483 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 -124.316255122309386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4110 % Double Excitation Contribution (+/-): 0.0759 % / 0.5131 % ||T1||/||T2|| : 12.9915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.892241 | | 3 1 | 2 3 | 32 | | 0.439884 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026928 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.023415 | | 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199410 Printed all double excitations greater than 0.015349 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 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= 0.548010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4399777664 11.9724040461 2 0.5336825061 14.5222397207 3 0.5419986012 14.7485321795 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.030458524159940 @@ 4 2 -123.936753784450914 @@ 4 3 -123.928437689353800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.1329 % Double Excitation Contribution : 83.8671 % ||T1||/||T2|| : 0.4386 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 | 34 | | -0.150294 | | 3 2 | 1 1 | 19 | | -0.150294 | | 4 1 | 1 3 | 13 | | -0.321797 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.722420 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.373687 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.373687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.080332 Printed all double excitations greater than 0.183158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6481 % Double Excitation Contribution : 8.3519 % ||T1||/||T2|| : 3.3126 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 | 34 | | 0.615962 | | 2 3 | 2 1 | 35 | | 0.266833 | | 3 2 | 1 1 | 19 | | -0.615962 | | 3 2 | 2 1 | 20 | | -0.266833 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.063876 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.063876 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.063876 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.063876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.191466 Printed all double excitations greater than 0.057799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1259 % Double Excitation Contribution : 12.8741 % ||T1||/||T2|| : 2.6015 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 | 34 | | 0.593200 | | 2 3 | 2 1 | 35 | | 0.255318 | | 3 2 | 1 1 | 19 | | 0.593200 | | 3 2 | 2 1 | 20 | | 0.255318 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.177615 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.084550 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.084550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.186683 Printed all double excitations greater than 0.071761 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= 0.541999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440039 11.974069 2 0.533696 14.522619 3 0.542011 14.748876 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.928425045595830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.1357 % Double Excitation Contribution : 83.8643 % ||T1||/||T2|| : 0.4386 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 | 34 | | -0.150344 | | 3 2 | 1 1 | 19 | | -0.150344 | | 4 1 | 1 3 | 13 | | -0.321784 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.722408 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.373680 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.373680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.080338 Printed all double excitations greater than 0.183155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6539 % Double Excitation Contribution : 8.3461 % ||T1||/||T2|| : 3.3139 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 | 34 | | 0.615986 | | 2 3 | 2 1 | 35 | | 0.266832 | | 3 2 | 1 1 | 19 | | -0.615986 | | 3 2 | 2 1 | 20 | | -0.266832 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.063835 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.063835 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.063835 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.063835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.191472 Printed all double excitations greater than 0.057779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1275 % Double Excitation Contribution : 12.8725 % ||T1||/||T2|| : 2.6016 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 | 34 | | 0.593203 | | 2 3 | 2 1 | 35 | | 0.255317 | | 3 2 | 1 1 | 19 | | 0.593203 | | 3 2 | 2 1 | 20 | | 0.255317 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.177684 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.084591 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.084591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.186684 Printed all double excitations greater than 0.071756 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= 0.533696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440123 11.976363 2 0.533713 14.523056 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 -123.936723771272440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.1528 % Double Excitation Contribution : 83.8472 % ||T1||/||T2|| : 0.4389 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 | 34 | | -0.150393 | | 3 2 | 1 1 | 19 | | -0.150393 | | 4 1 | 1 3 | 13 | | -0.321995 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.722286 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.373692 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.373692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.080381 Printed all double excitations greater than 0.183136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6628 % Double Excitation Contribution : 8.3372 % ||T1||/||T2|| : 3.3158 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 | 34 | | 0.616022 | | 2 3 | 2 1 | 35 | | 0.266833 | | 3 2 | 1 1 | 19 | | -0.616022 | | 3 2 | 2 1 | 20 | | -0.266833 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.063773 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.063773 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.063773 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.063773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.191481 Printed all double excitations greater than 0.057749 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.440123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441040 12.001306 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.441040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441031 12.001072 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 -124.029404990032845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.3109 % Double Excitation Contribution : 83.6891 % ||T1||/||T2|| : 0.4415 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 | 34 | | -0.151136 | | 3 2 | 1 1 | 19 | | -0.151136 | | 4 1 | 1 3 | 13 | | -0.323588 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.721247 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.373658 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.373658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.080774 Printed all double excitations greater than 0.182963 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 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= 0.548174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4337368296 11.8025795157 2 0.5174050280 14.0793070098 3 0.5406053324 14.7106194064 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.036699461010784 @@ 4 2 -123.953031262561908 @@ 4 3 -123.929830958168623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.0020 % Double Excitation Contribution (+/-): 0.9602 % / 80.0377 % ||T1||/||T2|| : 0.4844 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 | 34 | | -0.281156 | | 2 3 | 2 1 | 35 | | -0.121697 | | 3 2 | 1 1 | 19 | | 0.281156 | | 3 2 | 2 1 | 20 | | 0.121697 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.696359 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.368759 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.368759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.087183 Printed all double excitations greater than 0.179998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5435 % Double Excitation Contribution (+/-): 0.5599 % / 1.8967 % ||T1||/||T2|| : 6.3014 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 | 34 | | 0.621571 | | 2 3 | 2 1 | 35 | | 0.277094 | | 3 2 | 1 1 | 19 | | 0.621571 | | 3 2 | 2 1 | 20 | | 0.277094 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.010322 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.010322 | | 4 2 2 1 | 2 1 1 3 | 47 31 | (-) 2387 | 0.006765 | | 4 2 2 1 | 3 1 1 3 | 48 31 | (-) 2388 | -0.016551 | | 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | 0.010617 | | 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | 0.009141 | | 4 2 2 1 | 3 2 1 3 | 48 32 | (-) 2466 | -0.010570 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (+) 2413 | 0.006653 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | 0.016533 | | 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | 0.010139 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (+) 3541 | 0.006653 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | -0.016533 | | 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | -0.010139 | | 3 1 1 2 | 1 8 3 1 | 31 53 | (-) 4087 | -0.006765 | | 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | -0.009141 | | 3 1 1 2 | 1 9 3 1 | 31 54 | (-) 4165 | -0.016551 | | 3 1 1 2 | 2 9 3 1 | 32 54 | (-) 4166 | -0.010570 | | 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.010617 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | -0.006796 | | 4 1 1 1 | 1 16 3 2 | 13 43 | (+) 8113 | 0.008788 | | 4 1 1 1 | 1 16 3 2 | 13 43 | (-) 8113 | -0.011266 | | 4 1 1 1 | 5 16 3 2 | 17 43 | (+) 8117 | -0.010766 | | 4 1 1 1 | 5 16 3 2 | 17 43 | (-) 8117 | 0.012455 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.031127 | | 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | 0.017051 | | 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | -0.017101 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | 0.015499 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | -0.020282 | | 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.013519 | | 4 1 1 1 | 6 19 1 2 | 6 46 | (-) 8250 | 0.007635 | | 4 1 1 1 | 1 19 2 2 | 7 46 | (+) 8251 | -0.011630 | | 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | 0.009088 | | 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | -0.009712 | | 4 1 1 1 | 2 24 1 3 | 2 78 | (+) 9782 | -0.010766 | | 4 1 1 1 | 2 24 1 3 | 2 78 | (-) 9782 | 0.012455 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.025602 | | 4 1 1 1 | 2 25 1 3 | 2 79 | (-) 9830 | 0.014893 | | 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | -0.014099 | | 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.012750 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.031127 | | 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | 0.017051 | | 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | -0.017101 | | 4 1 1 1 | 5 26 3 3 | 17 80 | (-) 9893 | 0.007458 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.011686 | | 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | 0.010403 | | 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | -0.006422 | | 3 1 2 1 | 4 3 1 2 | 22 30 | (-) 7498 | 0.007771 | | 3 1 2 1 | 5 3 1 2 | 23 30 | (-) 7499 | 0.006524 | | 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.017166 | | 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | 0.007150 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.025602 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (-) 8180 | 0.014893 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | 0.011427 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | -0.014099 | | 3 1 2 1 | 14 18 1 2 | 32 45 | (-) 8228 | 0.007458 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.013502 | | 3 1 2 1 | 14 19 1 2 | 32 46 | (-) 8276 | 0.009712 | | 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | -0.007449 | | 3 1 2 1 | 3 23 1 3 | 21 77 | (-) 9753 | 0.008383 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.022396 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.023892 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | -0.007805 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | -0.012894 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (+) 9805 | -0.020760 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | 0.014858 | | 3 1 2 1 | 9 24 1 3 | 27 78 | (+) 9807 | 0.007805 | | 3 1 2 1 | 9 24 1 3 | 27 78 | (-) 9807 | -0.008180 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | -0.006280 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.008670 | | 3 1 2 1 | 11 24 1 3 | 29 78 | (+) 9809 | 0.007858 | | 3 1 2 1 | 11 24 1 3 | 29 78 | (-) 9809 | -0.007216 | | 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.017166 | | 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | 0.007150 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.013502 | | 3 1 2 1 | 14 27 1 3 | 32 81 | (-) 9956 | 0.009712 | | 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | -0.007449 | | 2 1 3 1 | 4 3 1 2 | 37 30 | (-) 7513 | 0.007771 | | 2 1 3 1 | 5 3 1 2 | 38 30 | (-) 7514 | 0.006524 | | 2 1 3 1 | 3 15 1 2 | 36 42 | (-) 8088 | 0.008383 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.022396 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.023892 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | -0.007805 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | 0.012894 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (+) 8140 | -0.020760 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.014858 | | 2 1 3 1 | 9 16 1 2 | 42 43 | (+) 8142 | 0.007805 | | 2 1 3 1 | 9 16 1 2 | 42 43 | (-) 8142 | -0.008180 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.006280 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.008670 | | 2 1 3 1 | 11 16 1 2 | 44 43 | (+) 8144 | 0.007858 | | 2 1 3 1 | 11 16 1 2 | 44 43 | (-) 8144 | -0.007216 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.011151 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.012750 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.011686 | | 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | 0.010403 | | 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | -0.006422 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | -0.006796 | | 2 1 3 1 | 13 23 1 3 | 46 77 | (+) 9778 | 0.008788 | | 2 1 3 1 | 13 23 1 3 | 46 77 | (-) 9778 | -0.011266 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | 0.015499 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | -0.020282 | | 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.013519 | | 2 1 3 1 | 6 26 1 3 | 39 80 | (-) 9915 | -0.007635 | | 2 1 3 1 | 7 26 1 3 | 40 80 | (+) 9916 | -0.011630 | | 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | 0.009088 | | 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | -0.009712 | | 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | -0.011427 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.011151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.197528 Printed all double excitations greater than 0.006269 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4498 % Double Excitation Contribution (+/-): 0.5707 % / 3.9795 % ||T1||/||T2|| : 4.5801 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 | 34 | | -0.627840 | | 2 3 | 2 1 | 35 | | -0.272813 | | 3 2 | 1 1 | 19 | | 0.627840 | | 3 2 | 2 1 | 20 | | 0.272813 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.105322 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.051695 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.051695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195397 Printed all double excitations greater than 0.042662 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= 0.540605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433826 11.805013 2 0.517418 14.079663 3 0.540620 14.711014 Converged root to diff. -0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.929816444853969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.0231 % Double Excitation Contribution (+/-): 0.9598 % / 80.0171 % ||T1||/||T2|| : 0.4847 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 | 34 | | -0.281308 | | 2 3 | 2 1 | 35 | | -0.121774 | | 3 2 | 1 1 | 19 | | 0.281308 | | 3 2 | 2 1 | 20 | | 0.121774 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.696253 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.368729 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.368729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.087231 Printed all double excitations greater than 0.179974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5455 % Double Excitation Contribution (+/-): 0.5595 % / 1.8949 % ||T1||/||T2|| : 6.3041 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 | 34 | | 0.621582 | | 2 3 | 2 1 | 35 | | 0.277089 | | 3 2 | 1 1 | 19 | | 0.621582 | | 3 2 | 2 1 | 20 | | 0.277089 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.010320 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.010320 | | 4 2 2 1 | 2 1 1 3 | 47 31 | (-) 2387 | 0.006763 | | 4 2 2 1 | 3 1 1 3 | 48 31 | (-) 2388 | -0.016544 | | 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | 0.010612 | | 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | 0.009139 | | 4 2 2 1 | 3 2 1 3 | 48 32 | (-) 2466 | -0.010565 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (+) 2413 | 0.006651 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | 0.016528 | | 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | 0.010136 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (+) 3541 | 0.006651 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | -0.016528 | | 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | -0.010136 | | 3 1 1 2 | 1 8 3 1 | 31 53 | (-) 4087 | -0.006763 | | 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | -0.009139 | | 3 1 1 2 | 1 9 3 1 | 31 54 | (-) 4165 | -0.016544 | | 3 1 1 2 | 2 9 3 1 | 32 54 | (-) 4166 | -0.010565 | | 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.010612 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | -0.006792 | | 4 1 1 1 | 1 16 3 2 | 13 43 | (+) 8113 | 0.008782 | | 4 1 1 1 | 1 16 3 2 | 13 43 | (-) 8113 | -0.011259 | | 4 1 1 1 | 5 16 3 2 | 17 43 | (+) 8117 | -0.010762 | | 4 1 1 1 | 5 16 3 2 | 17 43 | (-) 8117 | 0.012450 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.031102 | | 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | 0.017039 | | 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | -0.017096 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | 0.015498 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | -0.020274 | | 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.013513 | | 4 1 1 1 | 6 19 1 2 | 6 46 | (-) 8250 | 0.007632 | | 4 1 1 1 | 1 19 2 2 | 7 46 | (+) 8251 | -0.011625 | | 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | 0.009084 | | 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | -0.009711 | | 4 1 1 1 | 2 24 1 3 | 2 78 | (+) 9782 | -0.010762 | | 4 1 1 1 | 2 24 1 3 | 2 78 | (-) 9782 | 0.012450 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.025576 | | 4 1 1 1 | 2 25 1 3 | 2 79 | (-) 9830 | 0.014882 | | 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | -0.014093 | | 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.012746 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.031102 | | 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | 0.017039 | | 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | -0.017096 | | 4 1 1 1 | 5 26 3 3 | 17 80 | (-) 9893 | 0.007455 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.011677 | | 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | 0.010395 | | 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | -0.006419 | | 3 1 2 1 | 4 3 1 2 | 22 30 | (-) 7498 | 0.007768 | | 3 1 2 1 | 5 3 1 2 | 23 30 | (-) 7499 | 0.006522 | | 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.017162 | | 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | 0.007148 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.025576 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (-) 8180 | 0.014882 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | 0.011419 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | -0.014093 | | 3 1 2 1 | 14 18 1 2 | 32 45 | (-) 8228 | 0.007455 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.013493 | | 3 1 2 1 | 14 19 1 2 | 32 46 | (-) 8276 | 0.009705 | | 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | -0.007447 | | 3 1 2 1 | 3 23 1 3 | 21 77 | (-) 9753 | 0.008381 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.022394 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.023882 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | -0.007801 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | -0.012889 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (+) 9805 | -0.020750 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | 0.014852 | | 3 1 2 1 | 9 24 1 3 | 27 78 | (+) 9807 | 0.007804 | | 3 1 2 1 | 9 24 1 3 | 27 78 | (-) 9807 | -0.008179 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | -0.006278 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.008669 | | 3 1 2 1 | 11 24 1 3 | 29 78 | (+) 9809 | 0.007856 | | 3 1 2 1 | 11 24 1 3 | 29 78 | (-) 9809 | -0.007215 | | 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.017162 | | 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | 0.007148 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.013493 | | 3 1 2 1 | 14 27 1 3 | 32 81 | (-) 9956 | 0.009705 | | 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | -0.007447 | | 2 1 3 1 | 4 3 1 2 | 37 30 | (-) 7513 | 0.007768 | | 2 1 3 1 | 5 3 1 2 | 38 30 | (-) 7514 | 0.006522 | | 2 1 3 1 | 3 15 1 2 | 36 42 | (-) 8088 | 0.008381 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.022394 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.023882 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | -0.007801 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | 0.012889 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (+) 8140 | -0.020750 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.014852 | | 2 1 3 1 | 9 16 1 2 | 42 43 | (+) 8142 | 0.007804 | | 2 1 3 1 | 9 16 1 2 | 42 43 | (-) 8142 | -0.008179 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.006278 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.008669 | | 2 1 3 1 | 11 16 1 2 | 44 43 | (+) 8144 | 0.007856 | | 2 1 3 1 | 11 16 1 2 | 44 43 | (-) 8144 | -0.007215 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.011148 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.012746 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.011677 | | 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | 0.010395 | | 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | -0.006419 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | -0.006792 | | 2 1 3 1 | 13 23 1 3 | 46 77 | (+) 9778 | 0.008782 | | 2 1 3 1 | 13 23 1 3 | 46 77 | (-) 9778 | -0.011259 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | 0.015498 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | -0.020274 | | 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.013513 | | 2 1 3 1 | 6 26 1 3 | 39 80 | (-) 9915 | -0.007632 | | 2 1 3 1 | 7 26 1 3 | 40 80 | (+) 9916 | -0.011625 | | 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | 0.009084 | | 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | -0.009711 | | 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | -0.011419 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.011148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.197530 Printed all double excitations greater than 0.006267 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4498 % Double Excitation Contribution (+/-): 0.5702 % / 3.9800 % ||T1||/||T2|| : 4.5801 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 | 34 | | -0.627842 | | 2 3 | 2 1 | 35 | | -0.272813 | | 3 2 | 1 1 | 19 | | 0.627842 | | 3 2 | 2 1 | 20 | | 0.272813 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.105392 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.051735 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.051735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195397 Printed all double excitations greater than 0.042662 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= 0.517418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434091 11.812206 2 0.517444 14.080357 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 -123.952992666208345 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.0726 % Double Excitation Contribution (+/-): 0.9561 % / 79.9713 % ||T1||/||T2|| : 0.4855 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 | 34 | | -0.281666 | | 2 3 | 2 1 | 35 | | -0.121956 | | 3 2 | 1 1 | 19 | | 0.281666 | | 3 2 | 2 1 | 20 | | 0.121956 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.695969 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.368723 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.368723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.087344 Printed all double excitations greater than 0.179919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5533 % Double Excitation Contribution (+/-): 0.5581 % / 1.8887 % ||T1||/||T2|| : 6.3143 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 | 34 | | 0.621619 | | 2 3 | 2 1 | 35 | | 0.277079 | | 3 2 | 1 1 | 19 | | 0.621619 | | 3 2 | 2 1 | 20 | | 0.277079 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.010312 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.010312 | | 4 2 2 1 | 2 1 1 3 | 47 31 | (-) 2387 | 0.006748 | | 4 2 2 1 | 3 1 1 3 | 48 31 | (-) 2388 | -0.016521 | | 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | 0.010596 | | 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | 0.009124 | | 4 2 2 1 | 3 2 1 3 | 48 32 | (-) 2466 | -0.010552 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (+) 2413 | 0.006643 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | 0.016504 | | 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | 0.010123 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (+) 3541 | 0.006643 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | -0.016504 | | 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | -0.010123 | | 3 1 1 2 | 1 8 3 1 | 31 53 | (-) 4087 | -0.006748 | | 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | -0.009124 | | 3 1 1 2 | 1 9 3 1 | 31 54 | (-) 4165 | -0.016521 | | 3 1 1 2 | 2 9 3 1 | 32 54 | (-) 4166 | -0.010552 | | 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.010596 | | 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | -0.006778 | | 4 1 1 1 | 1 16 3 2 | 13 43 | (+) 8113 | 0.008767 | | 4 1 1 1 | 1 16 3 2 | 13 43 | (-) 8113 | -0.011244 | | 4 1 1 1 | 5 16 3 2 | 17 43 | (+) 8117 | -0.010759 | | 4 1 1 1 | 5 16 3 2 | 17 43 | (-) 8117 | 0.012447 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.031012 | | 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | 0.016995 | | 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | -0.017078 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | 0.015474 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | -0.020231 | | 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.013489 | | 4 1 1 1 | 6 19 1 2 | 6 46 | (-) 8250 | 0.007620 | | 4 1 1 1 | 1 19 2 2 | 7 46 | (+) 8251 | -0.011607 | | 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | 0.009067 | | 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | -0.009703 | | 4 1 1 1 | 2 24 1 3 | 2 78 | (+) 9782 | -0.010759 | | 4 1 1 1 | 2 24 1 3 | 2 78 | (-) 9782 | 0.012447 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.025487 | | 4 1 1 1 | 2 25 1 3 | 2 79 | (-) 9830 | 0.014836 | | 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | -0.014076 | | 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.012741 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.031012 | | 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | 0.016995 | | 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | -0.017078 | | 4 1 1 1 | 5 26 3 3 | 17 80 | (-) 9893 | 0.007452 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.011638 | | 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | 0.010372 | | 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | -0.006411 | | 3 1 2 1 | 4 3 1 2 | 22 30 | (-) 7498 | 0.007754 | | 3 1 2 1 | 5 3 1 2 | 23 30 | (-) 7499 | 0.006512 | | 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.017156 | | 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | 0.007141 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.025487 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (-) 8180 | 0.014836 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | 0.011401 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | -0.014076 | | 3 1 2 1 | 14 18 1 2 | 32 45 | (-) 8228 | 0.007452 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.013452 | | 3 1 2 1 | 14 19 1 2 | 32 46 | (-) 8276 | 0.009682 | | 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | -0.007438 | | 3 1 2 1 | 3 23 1 3 | 21 77 | (-) 9753 | 0.008381 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.022348 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.023820 | | 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | -0.007781 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | -0.012866 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (+) 9805 | -0.020715 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | 0.014822 | | 3 1 2 1 | 9 24 1 3 | 27 78 | (+) 9807 | 0.007797 | | 3 1 2 1 | 9 24 1 3 | 27 78 | (-) 9807 | -0.008171 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | -0.006274 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.008664 | | 3 1 2 1 | 11 24 1 3 | 29 78 | (+) 9809 | 0.007851 | | 3 1 2 1 | 11 24 1 3 | 29 78 | (-) 9809 | -0.007211 | | 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.017156 | | 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | 0.007141 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.013452 | | 3 1 2 1 | 14 27 1 3 | 32 81 | (-) 9956 | 0.009682 | | 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | -0.007438 | | 2 1 3 1 | 4 3 1 2 | 37 30 | (-) 7513 | 0.007754 | | 2 1 3 1 | 5 3 1 2 | 38 30 | (-) 7514 | 0.006512 | | 2 1 3 1 | 3 15 1 2 | 36 42 | (-) 8088 | 0.008381 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.022348 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.023820 | | 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | -0.007781 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | 0.012866 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (+) 8140 | -0.020715 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.014822 | | 2 1 3 1 | 9 16 1 2 | 42 43 | (+) 8142 | 0.007797 | | 2 1 3 1 | 9 16 1 2 | 42 43 | (-) 8142 | -0.008171 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.006274 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.008664 | | 2 1 3 1 | 11 16 1 2 | 44 43 | (+) 8144 | 0.007851 | | 2 1 3 1 | 11 16 1 2 | 44 43 | (-) 8144 | -0.007211 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.011141 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.012741 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.011638 | | 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | 0.010372 | | 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | -0.006411 | | 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | -0.006778 | | 2 1 3 1 | 13 23 1 3 | 46 77 | (+) 9778 | 0.008767 | | 2 1 3 1 | 13 23 1 3 | 46 77 | (-) 9778 | -0.011244 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | 0.015474 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | -0.020231 | | 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.013489 | | 2 1 3 1 | 6 26 1 3 | 39 80 | (-) 9915 | -0.007620 | | 2 1 3 1 | 7 26 1 3 | 40 80 | (+) 9916 | -0.011607 | | 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | 0.009067 | | 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | -0.009703 | | 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | -0.011401 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.011141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.197538 Printed all double excitations greater than 0.006257 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.434091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435028 11.837706 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.435028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.435020 11.837484 Converged root to diff. 0.000008 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.035416729760513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.3334 % Double Excitation Contribution (+/-): 0.9450 % / 79.7216 % ||T1||/||T2|| : 0.4896 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 | 34 | | -0.283561 | | 2 3 | 2 1 | 35 | | -0.122849 | | 3 2 | 1 1 | 19 | | 0.283561 | | 3 2 | 2 1 | 20 | | 0.122849 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.694660 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.368398 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.368398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.087940 Printed all double excitations greater than 0.179629 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.1292575493 Total MP2 energy: -124.4475723291 Total CC2 energy: -124.4513955944 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3400568 | 9.25342 | 74633.851 | 97.33 | | ^1A1 | 2 | 0.4071885 | 11.08016 | 89367.550 | 97.75 | | ^1A1 | 3 | 0.5358832 | 14.58212 | 117612.767 | 95.32 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3047065 | 8.29149 | 66875.343 | 99.45 | | ^3A1 | 2 | 0.3519058 | 9.57584 | 77234.401 | 99.68 | | ^3A1 | 3 | 0.5016852 | 13.65155 | 110107.178 | 98.59 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2571919 | 6.99855 | 56447.096 | 97.18 | | ^1B1 | 2 | 0.4300668 | 11.70271 | 94388.745 | 97.02 | | ^1B1 | 3 | 0.6262757 | 17.04183 | 137451.635 | 94.36 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1488658 | 4.05084 | 32672.266 | 99.70 | | ^3B1 | 2 | 0.4057650 | 11.04143 | 89055.121 | 99.50 | | ^3B1 | 3 | 0.6055292 | 16.47729 | 132898.302 | 98.11 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2571919 | 6.99855 | 56447.096 | 97.18 | | ^1B2 | 2 | 0.4300668 | 11.70271 | 94388.745 | 97.02 | | ^1B2 | 3 | 0.6262757 | 17.04183 | 137451.635 | 94.36 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1488658 | 4.05084 | 32672.266 | 99.70 | | ^3B2 | 2 | 0.4057650 | 11.04143 | 89055.121 | 99.50 | | ^3B2 | 3 | 0.6055292 | 16.47729 | 132898.302 | 98.11 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5346942 | 14.54977 | 117351.806 | 95.00 | | ^1A2 | 2 | 0.5358817 | 14.58208 | 117612.442 | 94.40 | | ^1A2 | 3 | 0.6185301 | 16.83106 | 135751.672 | 94.08 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5179237 | 14.09342 | 113671.121 | 98.48 | | ^3A2 | 2 | 0.5338135 | 14.52580 | 117158.518 | 98.21 | | ^3A2 | 3 | 0.6028875 | 16.40540 | 132318.506 | 99.57 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1113387452 2 ^1A1 -124.0442070707 3 ^1A1 -123.9155123934 1 ^3A1 -124.1466891069 2 ^3A1 -124.0994897688 3 ^3A1 -123.9497103747 1 ^1B1 -124.1942036963 2 ^1B1 -124.0213288238 3 ^1B1 -123.8251198607 1 ^3B1 -124.3025297979 2 ^3B1 -124.0456306031 3 ^3B1 -123.8458663719 1 ^1B2 -124.1942036963 2 ^1B2 -124.0213288238 3 ^1B2 -123.8251198607 1 ^3B2 -124.3025297979 2 ^3B2 -124.0456306031 3 ^3B2 -123.8458663719 1 ^1A2 -123.9167014209 2 ^1A2 -123.9155138725 3 ^1A2 -123.8328654577 1 ^3A2 -123.9334718527 2 ^3A2 -123.9175821033 3 ^3A2 -123.8485081167 Total SCF energy: -124.1292575493 Total RSTAR energy: -124.4513955944 Total CCSD energy: -124.4596667961 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3414608 | 9.29162 | 74941.993 | 95.45 | | ^1A1 | 2 | 0.4024651 | 10.95163 | 88330.877 | 93.65 | | ^1A1 | 3 | 0.4686129 | 12.75161 | 102848.646 | 31.31 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3087679 | 8.40200 | 67766.728 | 99.05 | | ^3A1 | 2 | 0.3571984 | 9.71986 | 78395.984 | 99.34 | | ^3A1 | 3 | 0.5018554 | 13.65618 | 110144.523 | 98.38 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2565285 | 6.98050 | 56301.504 | 94.88 | | ^1B1 | 2 | 0.4266199 | 11.60892 | 93632.250 | 92.16 | | ^1B1 | 3 | 0.6236159 | 16.96945 | 136867.859 | 53.61 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1539898 | 4.19028 | 33796.862 | 99.49 | | ^3B1 | 2 | 0.4079914 | 11.10201 | 89543.758 | 98.99 | | ^3B1 | 3 | 0.6141638 | 16.71225 | 134793.379 | 95.06 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2565285 | 6.98050 | 56301.504 | 94.88 | | ^1B2 | 2 | 0.4266199 | 11.60892 | 93632.250 | 92.16 | | ^1B2 | 3 | 0.6236159 | 16.96945 | 136867.859 | 53.61 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1539898 | 4.19028 | 33796.862 | 99.49 | | ^3B2 | 2 | 0.4079914 | 11.10201 | 89543.758 | 98.99 | | ^3B2 | 3 | 0.6141638 | 16.71225 | 134793.379 | 95.06 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4686136 | 12.75163 | 102848.803 | 23.77 | | ^1A2 | 2 | 0.5377361 | 14.63254 | 118019.424 | 94.14 | | ^1A2 | 3 | 0.5480096 | 14.91210 | 120274.194 | 86.14 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4676390 | 12.72510 | 102634.894 | 35.15 | | ^3A2 | 2 | 0.5199113 | 14.14751 | 114107.335 | 98.29 | | ^3A2 | 3 | 0.5481737 | 14.91657 | 120310.226 | 93.97 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1182059475 2 ^1A1 -124.0572017041 3 ^1A1 -123.9910538805 1 ^3A1 -124.1508988616 2 ^3A1 -124.1024684091 3 ^3A1 -123.9578114183 1 ^1B1 -124.2031382660 2 ^1B1 -124.0330468697 3 ^1B1 -123.8360509400 1 ^3B1 -124.3056769625 2 ^3B1 -124.0516754109 3 ^3B1 -123.8455029659 1 ^1B2 -124.2031382660 2 ^1B2 -124.0330468697 3 ^1B2 -123.8360509400 1 ^3B2 -124.3056769625 2 ^3B2 -124.0516754109 3 ^3B2 -123.8455029659 1 ^1A2 -123.9910531635 2 ^1A2 -123.9219307306 3 ^1A2 -123.9116572423 1 ^3A2 -123.9920278045 2 ^3A2 -123.9397555191 3 ^3A2 -123.9114930657 Total SCF energy: -124.1292575493 Total RSTAR energy: -124.4596667961 Total CC3 energy: -124.4704362906 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3365838 | 9.15891 | 73871.606 | 94.62 | | ^1A1 | 2 | 0.3996231 | 10.87430 | 87707.124 | 92.21 | | ^1A1 | 3 | 0.4410320 | 12.00109 | 96795.346 | 22.30 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3044069 | 8.28333 | 66809.592 | 98.86 | | ^3A1 | 2 | 0.3562217 | 9.69329 | 78181.627 | 99.24 | | ^3A1 | 3 | 0.5006638 | 13.62376 | 109883.007 | 97.70 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2545820 | 6.92753 | 55874.281 | 94.27 | | ^1B1 | 2 | 0.4239691 | 11.53678 | 93050.451 | 90.86 | | ^1B1 | 3 | 0.5963749 | 16.22819 | 130889.161 | 17.82 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1541812 | 4.19548 | 33838.855 | 99.41 | | ^3B1 | 2 | 0.4056358 | 11.03791 | 89026.762 | 98.82 | | ^3B1 | 3 | 0.5906916 | 16.07354 | 129641.814 | 43.16 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2545820 | 6.92753 | 55874.281 | 94.27 | | ^1B2 | 2 | 0.4239691 | 11.53678 | 93050.451 | 90.86 | | ^1B2 | 3 | 0.5963749 | 16.22819 | 130889.161 | 17.82 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1541812 | 4.19548 | 33838.855 | 99.41 | | ^3B2 | 2 | 0.4056358 | 11.03791 | 89026.762 | 98.82 | | ^3B2 | 3 | 0.5906916 | 16.07354 | 129641.814 | 43.16 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4410313 | 12.00107 | 96795.181 | 16.31 | | ^1A2 | 2 | 0.5337125 | 14.52306 | 117136.357 | 91.66 | | ^1A2 | 3 | 0.5420112 | 14.74888 | 118957.717 | 87.13 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4350196 | 11.83748 | 95475.757 | 19.33 | | ^3A2 | 2 | 0.5174436 | 14.08036 | 113565.748 | 97.55 | | ^3A2 | 3 | 0.5406198 | 14.71101 | 118652.340 | 95.45 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1338524845 2 ^1A1 -124.0708132251 3 ^1A1 -124.0294042408 1 ^3A1 -124.1660293885 2 ^3A1 -124.1142145824 3 ^3A1 -123.9697724668 1 ^1B1 -124.2158543319 2 ^1B1 -124.0464672368 3 ^1B1 -123.8740613859 1 ^3B1 -124.3162551223 2 ^3B1 -124.0648005134 3 ^3B1 -123.8797447188 1 ^1B2 -124.2158543319 2 ^1B2 -124.0464672368 3 ^1B2 -123.8740613859 1 ^3B2 -124.3162551223 2 ^3B2 -124.0648005134 3 ^3B2 -123.8797447188 1 ^1A2 -124.0294049900 2 ^1A2 -123.9367237713 3 ^1A2 -123.9284250456 1 ^3A2 -124.0354167298 2 ^3A2 -123.9529926662 3 ^3A2 -123.9298164449 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 12479.542 1289.488 Date and time (Linux) : Wed Oct 9 16:43:49 2019 Host name : nazare077.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 28 minutes 1 second Total wall time used in DALTON: 21 minutes 30 seconds Date and time (Linux) : Wed Oct 9 16:43:49 2019 Host name : nazare077.cluster