************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 15:41:42 2019 Host name : nazare078.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.200 ******************************************************************* *********** 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 0.80714165 Isotope 1 5 : 0.00000000 0.00000000 -1.39285835 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 -1.3928583483 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8071416517 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 : 1.164190 0.000000 Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.164190 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 9.446954 0.000000 1.000000 0.000000 IC 9.446954 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 53496.50 MHz ( 1.784451 cm-1) @ Nuclear repulsion energy : 20.454545454545 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 0.29998312 0.76248100 2.54336284 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 0.64 seconds Total CPU time used in HERMIT: 0.68 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 -26.385446 -7.710694 -1.752730 -0.796291 -0.383444 -0.156495 Huckel EWMO eigenvalues for symmetry : 2 -0.779080 -0.260820 Huckel EWMO eigenvalues for symmetry : 3 -0.779080 -0.260820 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:41:42 2019 Host name : nazare078.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.22 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -123.922039420 2.03D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.997061 @ MULPOP B 0.40; F -0.40; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.133215054 4.36D-01 -2.11D-01 5 1 1 0 Virial theorem: -V/T = 1.996349 @ MULPOP B 0.04; F -0.04; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -124.146197323 1.06D-01 -1.30D-02 5 1 1 0 Virial theorem: -V/T = 1.998591 @ MULPOP B 0.02; F -0.02; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -124.147476451 3.82D-02 -1.28D-03 5 1 1 0 Virial theorem: -V/T = 1.997859 @ MULPOP B 0.02; F -0.02; ----------------------------------------------------------------------------- @ 5 -124.147576371 1.41D-02 -9.99D-05 5 1 1 0 Virial theorem: -V/T = 1.998368 @ MULPOP B 0.02; F -0.02; ----------------------------------------------------------------------------- @ 6 -124.147588082 2.39D-03 -1.17D-05 5 1 1 0 Virial theorem: -V/T = 1.998199 @ MULPOP B 0.02; F -0.02; ----------------------------------------------------------------------------- @ 7 -124.147588435 2.11D-04 -3.53D-07 5 1 1 0 Virial theorem: -V/T = 1.998220 @ MULPOP B 0.02; F -0.02; ----------------------------------------------------------------------------- @ 8 -124.147588441 3.73D-05 -5.88D-09 5 1 1 0 Virial theorem: -V/T = 1.998219 @ MULPOP B 0.02; F -0.02; ----------------------------------------------------------------------------- @ 9 -124.147588441 4.93D-06 -2.36D-10 5 1 1 0 Virial theorem: -V/T = 1.998219 @ MULPOP B 0.02; F -0.02; ----------------------------------------------------------------------------- @ 10 -124.147588441 7.76D-07 -4.66D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -124.147588441126 7.76D-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 -26.40227515 -7.68385892 -1.75550604 -0.89640011 -0.39204170 0.16677275 0.22837031 0.53662856 0.54107561 0.75686448 0.85114867 1.00484527 1.22274562 1.75437848 1.91276558 2.04061804 2.09315826 2.37735835 2.62416011 3.22293763 3.36071240 3.63448758 4.72598339 6.27790495 7.42313372 2 B1 -0.78513172 0.10369344 0.32153628 0.67615112 0.97070930 1.19523093 1.91393521 1.96763697 2.21826306 2.46166720 3.30968913 4.43284429 7.28758351 7.55466933 9.06505043 9.65187404 3 B2 -0.78513172 0.10369344 0.32153628 0.67615112 0.97070930 1.19523093 1.91393521 1.96763697 2.21826306 2.46166720 3.30968913 4.43284429 7.28758351 7.55466933 9.06505043 9.65187404 4 A2 0.54107561 1.75437848 2.04061804 2.62416011 7.42313372 8.90823794 E(LUMO) : 0.10369344 au (symmetry 2) - E(HOMO) : -0.39204170 au (symmetry 1) ------------------------------------------ gap : 0.49573515 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.385 0.078 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.147588441126 @ Nuclear repulsion: 20.454545454545 @ Electronic energy: -144.602133895672 @ Final gradient norm: 0.000000776065 Date and time (Linux) : Wed Oct 9 15:41:42 2019 Host name : nazare078.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 0.0013 0.9989 -0.0323 0.0264 0.0020 0.0033 -0.0489 2 B :s 0.0049 0.0014 0.2212 -0.3932 0.7565 -0.0654 0.1794 3 B :s -0.0000 0.0047 -0.0064 -0.0045 -0.0258 -0.6165 0.8526 4 B :s -0.0024 -0.0055 -0.0702 0.1601 0.2344 2.9235 -3.5700 5 B :pz -0.0003 0.0182 0.2794 -0.4312 -0.5810 0.3653 -0.0372 6 B :pz 0.0042 -0.0096 -0.0896 0.1302 0.0624 -0.5489 -0.9012 7 B :pz 0.0003 -0.0061 -0.0965 0.1687 0.1120 0.9744 0.9989 8 B :dxx -0.0001 -0.0007 -0.0112 0.0121 0.0067 -0.0767 0.1324 9 B :dyy -0.0001 -0.0007 -0.0112 0.0121 0.0067 -0.0767 0.1324 10 B :dzz 0.0001 0.0025 0.0178 -0.0208 -0.0162 -0.1028 0.0696 11 B :dxx 0.0001 0.0011 -0.0112 0.0091 -0.0042 -0.4651 0.6797 12 B :dyy 0.0001 0.0011 -0.0112 0.0091 -0.0042 -0.4651 0.6797 13 B :dzz 0.0010 0.0019 0.0055 -0.0109 -0.0292 -0.4272 0.6465 14 B :fxxz -0.0002 -0.0002 -0.0014 -0.0004 0.0014 0.0445 0.0613 15 B :fyyz -0.0002 -0.0002 -0.0014 -0.0004 0.0014 0.0445 0.0613 16 B :fzzz -0.0001 0.0008 0.0060 -0.0067 -0.0016 0.0435 0.0427 17 F :s 0.9945 0.0000 -0.0063 0.0012 -0.0048 -0.0207 -0.0021 18 F :s -0.0184 0.0046 0.9225 0.2489 -0.1192 -0.2707 -0.0797 19 F :s 0.0072 -0.0017 0.0018 -0.0009 0.0005 0.0868 0.0365 20 F :s -0.0053 -0.0030 -0.1170 0.2020 0.0007 -0.7344 -0.0786 21 F :pz -0.0023 -0.0063 -0.1371 0.8927 0.1757 -0.0671 0.1136 22 F :pz 0.0011 0.0098 0.0106 -0.0243 -0.0062 0.0627 -0.1150 23 F :pz 0.0025 0.0024 0.0468 -0.0929 -0.0099 -0.0891 -0.1308 27 F :dxx 0.0031 -0.0008 0.0021 0.0012 0.0019 0.0642 0.0238 28 F :dyy 0.0031 -0.0008 0.0021 0.0012 0.0019 0.0642 0.0238 29 F :dzz 0.0029 -0.0017 0.0113 -0.0155 -0.0009 0.0782 0.0459 Orbital 8 9 10 11 12 13 14 1 B :s 0.1687 -0.0000 -0.1042 0.4245 -0.1449 -0.1034 -0.0000 2 B :s 0.6916 -0.0000 -1.0216 2.3371 -0.9608 -0.7830 -0.0000 3 B :s -0.3764 0.0000 1.9204 -0.0052 0.7198 0.0609 0.0000 4 B :s 1.1098 0.0000 -3.9584 -0.7149 -1.4003 -0.2576 -0.0000 5 B :pz 0.1088 -0.0000 -0.0102 0.5336 2.0328 -2.6532 -0.0000 6 B :pz -1.1899 0.0000 3.1240 0.8131 -4.2211 2.9912 0.0000 7 B :pz 0.7465 -0.0000 -0.1753 -0.9516 -0.4151 0.1064 0.0000 8 B :dxx -0.0564 0.0247 0.2542 0.0139 0.0719 -0.0713 0.1288 9 B :dyy -0.0564 -0.0247 0.2542 0.0139 0.0719 -0.0713 -0.1288 10 B :dzz -0.0464 -0.0000 0.3577 -0.0175 0.0036 0.2325 -0.0000 11 B :dxx -0.5868 -0.5108 1.1131 -0.2748 0.7311 0.2345 -0.1246 12 B :dyy -0.5868 0.5108 1.1131 -0.2748 0.7311 0.2345 0.1246 13 B :dzz 0.3036 -0.0000 2.3650 -0.2575 -0.1718 -0.4196 0.0000 14 B :fxxz 0.0813 -0.0150 -0.1292 0.0033 0.3318 -0.2688 0.3787 15 B :fyyz 0.0813 0.0150 -0.1292 0.0033 0.3318 -0.2688 -0.3787 16 B :fzzz 0.1360 -0.0000 -0.0408 -0.0230 0.2346 -0.2166 -0.0000 17 F :s 0.0056 0.0000 0.0505 0.0240 0.0399 0.0049 0.0000 18 F :s 0.1171 0.0000 -0.0810 -0.2991 0.2401 0.0644 0.0000 19 F :s 0.0414 -0.0000 -0.0245 -0.3663 0.2511 -0.4010 -0.0000 20 F :s -1.0675 0.0000 -3.5279 1.0536 0.0095 2.6753 -0.0000 21 F :pz -0.3231 0.0000 -0.1112 0.1414 0.0226 -0.6383 -0.0000 22 F :pz -0.0290 -0.0000 0.1599 -0.5090 -1.2103 -0.1727 -0.0000 23 F :pz 0.1685 -0.0000 1.1909 1.4038 1.2098 0.5354 0.0000 24 F :dxx 0.0031 -0.0034 -0.0074 -0.0417 0.0142 -0.0345 0.0039 25 F :dyy 0.0031 0.0034 -0.0074 -0.0417 0.0142 -0.0345 -0.0039 26 F :dzz 0.0019 -0.0000 -0.0058 -0.0248 0.0222 -0.0329 -0.0000 27 F :dxx 0.0274 -0.0096 0.0217 -0.2646 0.1716 -0.2448 0.1929 28 F :dyy 0.0274 0.0096 0.0217 -0.2646 0.1716 -0.2448 -0.1929 29 F :dzz 0.0571 -0.0000 -0.0992 -0.2639 0.3014 -0.4778 0.0000 30 F :fxxz 0.0086 0.0005 -0.0117 0.0326 0.0844 0.0007 0.0011 31 F :fyyz 0.0086 -0.0005 -0.0117 0.0326 0.0844 0.0007 -0.0011 32 F :fzzz -0.0001 -0.0000 0.0012 0.0368 0.0672 0.0200 -0.0000 Orbital 15 1 B :s 0.2555 2 B :s 0.3982 3 B :s -3.7667 4 B :s 3.0939 5 B :pz 2.2144 6 B :pz -8.4157 7 B :pz -0.6668 8 B :dxx -0.4507 9 B :dyy -0.4507 10 B :dzz -0.8175 11 B :dxx -1.1332 12 B :dyy -1.1332 13 B :dzz -2.7840 14 B :fxxz 0.2275 15 B :fyyz 0.2275 16 B :fzzz 0.1295 17 F :s -0.3768 18 F :s -1.5935 19 F :s -0.9470 20 F :s 13.3547 21 F :pz 0.1680 22 F :pz -0.4930 23 F :pz -3.4101 24 F :dxx -0.0433 25 F :dyy -0.0433 26 F :dzz -0.0660 27 F :dxx -0.7721 28 F :dyy -0.7721 29 F :dzz -0.6343 30 F :fxxz 0.0406 31 F :fyyz 0.0406 32 F :fzzz 0.0158 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.2892 -0.6668 0.3023 -0.0918 -0.7688 4.6053 0.0000 2 B :px 0.0876 0.4268 1.8264 -0.4583 0.7303 -7.2561 -0.0000 3 B :px 0.0791 -0.7117 -1.2738 -0.0259 -0.3599 -0.7477 0.0000 4 B :dxz -0.0389 0.0078 0.0231 0.0545 -0.1300 -0.0065 -0.0000 5 B :dxz -0.0204 -0.0075 -0.0891 -1.4100 -0.7887 -0.4379 -0.0000 6 B :fxxx -0.0007 -0.0339 -0.1146 0.0213 -0.0745 0.4913 -0.2040 7 B :fxyy -0.0007 -0.0339 -0.1146 0.0213 -0.0745 0.4913 0.6121 8 B :fxzz -0.0137 -0.0312 -0.1220 -0.0309 -0.1917 0.4666 0.0000 9 F :px -0.9170 0.3199 -0.1534 0.2996 -0.2060 -0.0866 0.0000 10 F :px -0.0093 -0.0591 0.0043 0.1753 -1.1691 -0.2964 -0.0000 11 F :px 0.0173 0.1613 -0.0890 0.5902 2.2344 0.9312 0.0000 12 F :dxz 0.0055 0.0025 -0.0068 0.0123 0.0216 0.0054 -0.0000 13 F :dxz 0.0204 0.0041 -0.0269 -0.0334 -0.0198 -0.0592 -0.0000 14 F :fxxx 0.0006 0.0048 -0.0002 -0.0120 0.0791 0.0153 -0.0015 15 F :fxyy 0.0006 0.0048 -0.0002 -0.0120 0.0791 0.0153 0.0044 16 F :fxzz -0.0026 0.0048 0.0001 -0.0116 0.0832 0.0272 -0.0000 Orbital 8 9 10 11 1 B :px 0.3658 -0.4503 -0.2960 0.5069 2 B :px -0.3482 0.6443 5.5998 -0.1674 3 B :px 0.0224 0.2139 -0.6096 0.0342 4 B :dxz -0.9479 -0.1900 -0.0208 0.8853 5 B :dxz 0.8485 0.6565 0.2088 0.5661 6 B :fxxx 0.0666 -0.1755 -0.8691 -0.0068 7 B :fxyy 0.0666 -0.1755 -0.8691 -0.0068 8 B :fxzz 0.0867 0.7961 -0.7504 0.6819 9 F :px 0.3483 0.0333 0.0877 -1.2099 10 F :px 0.0698 -0.7740 0.0188 1.5051 11 F :px -0.8289 -0.5939 -0.3830 -1.1011 12 F :dxz 0.0142 -0.0328 0.0008 -0.0071 13 F :dxz 0.3870 0.0108 0.0639 1.3916 14 F :fxxx -0.0006 0.0479 0.0029 -0.1218 15 F :fxyy -0.0006 0.0479 0.0029 -0.1218 16 F :fxzz 0.0040 0.0193 0.0047 -0.1285 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.2892 -0.6668 0.3023 -0.0918 -0.7688 4.6053 0.0000 2 B :py 0.0876 0.4268 1.8264 -0.4583 0.7303 -7.2561 -0.0000 3 B :py 0.0791 -0.7117 -1.2738 -0.0259 -0.3599 -0.7477 -0.0000 4 B :dyz -0.0389 0.0078 0.0231 0.0545 -0.1300 -0.0065 0.0000 5 B :dyz -0.0204 -0.0075 -0.0891 -1.4100 -0.7887 -0.4379 -0.0000 6 B :fxxy -0.0007 -0.0339 -0.1146 0.0213 -0.0745 0.4913 0.6121 7 B :fyyy -0.0007 -0.0339 -0.1146 0.0213 -0.0745 0.4913 -0.2040 8 B :fyzz -0.0137 -0.0312 -0.1220 -0.0309 -0.1917 0.4666 0.0000 9 F :py -0.9170 0.3199 -0.1534 0.2996 -0.2060 -0.0866 0.0000 10 F :py -0.0093 -0.0591 0.0043 0.1753 -1.1691 -0.2964 -0.0000 11 F :py 0.0173 0.1613 -0.0890 0.5902 2.2344 0.9312 0.0000 12 F :dyz 0.0055 0.0025 -0.0068 0.0123 0.0216 0.0054 -0.0000 13 F :dyz 0.0204 0.0041 -0.0269 -0.0334 -0.0198 -0.0592 -0.0000 14 F :fxxy 0.0006 0.0048 -0.0002 -0.0120 0.0791 0.0153 0.0044 15 F :fyyy 0.0006 0.0048 -0.0002 -0.0120 0.0791 0.0153 -0.0015 16 F :fyzz -0.0026 0.0048 0.0001 -0.0116 0.0832 0.0272 0.0000 Orbital 8 9 10 11 1 B :py 0.3658 -0.4503 -0.2960 0.5069 2 B :py -0.3482 0.6443 5.5998 -0.1674 3 B :py 0.0224 0.2139 -0.6096 0.0342 4 B :dyz -0.9479 -0.1900 -0.0208 0.8853 5 B :dyz 0.8485 0.6565 0.2088 0.5661 6 B :fxxy 0.0666 -0.1755 -0.8691 -0.0068 7 B :fyyy 0.0666 -0.1755 -0.8691 -0.0068 8 B :fyzz 0.0867 0.7961 -0.7504 0.6819 9 F :py 0.3483 0.0333 0.0877 -1.2099 10 F :py 0.0698 -0.7740 0.0188 1.5051 11 F :py -0.8289 -0.5939 -0.3830 -1.1011 12 F :dyz 0.0142 -0.0328 0.0008 -0.0071 13 F :dyz 0.3870 0.0108 0.0639 1.3916 14 F :fxxy -0.0006 0.0479 0.0029 -0.1218 15 F :fyyy -0.0006 0.0479 0.0029 -0.1218 16 F :fyzz 0.0040 0.0193 0.0047 -0.1285 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :dxy 0.0495 -0.2575 1.1503 -0.2179 0.1207 0.0483 2 B :dxy -1.0216 0.2492 -0.5925 -0.0927 -0.0188 0.0691 3 B :fxyz -0.0300 -0.7575 -0.2774 -0.7268 0.1787 0.1619 4 F :dxy -0.0067 -0.0078 -0.0020 -0.0075 -0.1290 1.1666 5 F :dxy -0.0192 -0.3858 0.0317 1.0401 -0.0234 -0.6737 6 F :fxyz 0.0010 -0.0023 -0.0134 0.0058 1.0110 0.1420 Total CPU time used in SIRIUS : 0.43 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 15:41:42 2019 Host name : nazare078.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster MP2 energy : -124.4967023348081341 Iter. 1: Coupled cluster CC2 energy : -124.4965220095631651 Iter. 2: Coupled cluster CC2 energy : -124.5001605345038627 Iter. 3: Coupled cluster CC2 energy : -124.5012250832886735 Iter. 4: Coupled cluster CC2 energy : -124.5011160218153066 Iter. 5: Coupled cluster CC2 energy : -124.5011142949152259 Iter. 6: Coupled cluster CC2 energy : -124.5011225692000210 Iter. 7: Coupled cluster CC2 energy : -124.5011229956770649 Iter. 8: Coupled cluster CC2 energy : -124.5011228496479845 Iter. 9: Coupled cluster CC2 energy : -124.5011228610980254 Iter. 10: Coupled cluster CC2 energy : -124.5011228756230537 Iter. 11: Coupled cluster CC2 energy : -124.5011228776926089 CC2 energy converged to within 0.10D-07 is -124.501122877693 Final 2-norm of the CC vector function: 1.40452165D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1475884411 Total MP2 energy: -124.4967023348 Total CC2 energy: -124.5011228777 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27462 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.136 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3458138288 9.4100729619 2 0.4096927605 11.1483071141 3 0.5015309132 13.6473503735 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.155309048843151 @@ 1 2 -124.091430117187514 @@ 1 3 -123.999591964447234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3165 % Double Excitation Contribution : 2.6835 % ||T1||/||T2|| : 6.0221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.959851 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.070624 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.059909 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.037697 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.042052 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.036419 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.036419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.197298 Printed all double excitations greater than 0.032763 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6484 % Double Excitation Contribution : 2.3516 % ||T1||/||T2|| : 6.4439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.960976 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.041609 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.080070 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.050220 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.050222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.197634 Printed all double excitations greater than 0.030670 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0610 % Double Excitation Contribution : 4.9390 % ||T1||/||T2|| : 4.3871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.639506 | | 2 2 | 2 1 | 137 | | -0.246948 | | 3 3 | 1 1 | 151 | | -0.639493 | | 3 3 | 2 1 | 152 | | 0.246961 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.066105 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.055296 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.066100 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.055299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.194998 Printed all double excitations greater than 0.044448 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.136 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3089038571 8.4057015383 2 0.3554450424 9.6721516136 3 0.4702026802 12.7948657870 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.192219020634695 @@ 1 2 -124.145677835317898 @@ 1 3 -124.030920197511307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4379 % Double Excitation Contribution (+/-): 0.1324 % / 0.4297 % ||T1||/||T2|| : 13.3000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.959047 | | 1 1 | 3 5 | 111 | | -0.247488 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.027784 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.025918 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.015943 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.015942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199437 Printed all double excitations greater than 0.014995 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6718 % Double Excitation Contribution (+/-): 0.0543 % / 0.2740 % ||T1||/||T2|| : 17.4256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.982047 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.023241 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.013257 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.016624 | | 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.011965 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.011542 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.011541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199671 Printed all double excitations greater than 0.011458 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4750 % Double Excitation Contribution (+/-): 0.7268 % / 0.7982 % ||T1||/||T2|| : 8.0358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.637382 | | 2 2 | 2 1 | 137 | | -0.262954 | | 3 3 | 1 1 | 151 | | 0.637628 | | 3 3 | 2 1 | 152 | | -0.263042 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.047246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198469 Printed all double excitations greater than 0.024698 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 76 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2505597883 6.8180786658 2 0.4308300907 11.7234831272 3 0.5984723794 16.2852618549 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.250563089437492 @@ 2 2 -124.070292786995623 @@ 2 3 -123.902650498292175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1930 % Double Excitation Contribution : 2.8070 % ||T1||/||T2|| : 5.8844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.946791 | | 2 1 | 2 5 | 62 | | -0.246484 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.056252 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.062456 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.036893 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.045109 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.045109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197173 Printed all double excitations greater than 0.033508 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9332 % Double Excitation Contribution : 3.0668 % ||T1||/||T2|| : 5.6220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.251912 | | 2 1 | 2 5 | 62 | | 0.941358 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.062933 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.106389 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.037187 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.042970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196909 Printed all double excitations greater than 0.035025 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1227 % Double Excitation Contribution : 5.8773 % ||T1||/||T2|| : 4.0018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.224936 | | 2 1 | 1 4 | 46 | | -0.879150 | | 2 1 | 2 4 | 47 | | 0.312406 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | 0.049494 | | 2 1 1 1 | 2 16 5 3 | 62 70 | 7514 | 0.054662 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.087181 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.077800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194034 Printed all double excitations greater than 0.048486 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 76 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1408381313 3.8324005017 2 0.4099784729 11.1560817447 3 0.5766677421 15.6919274907 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.360284746412574 @@ 2 2 -124.091144404761806 @@ 2 3 -123.924455135630652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7027 % Double Excitation Contribution (+/-): 0.0631 % / 0.2342 % ||T1||/||T2|| : 18.3131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.896782 | | 2 1 | 2 5 | 62 | | -0.433202 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.014188 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.015467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199702 Printed all double excitations greater than 0.010905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4895 % Double Excitation Contribution (+/-): 0.0848 % / 0.4257 % ||T1||/||T2|| : 13.9599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.429034 | | 2 1 | 2 5 | 62 | | 0.893207 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.015323 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.024415 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.025083 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.018820 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.016668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199489 Printed all double excitations greater than 0.014290 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0269 % Double Excitation Contribution (+/-): 0.6293 % / 1.3438 % ||T1||/||T2|| : 7.0486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.902297 | | 2 1 | 2 4 | 47 | | 0.379474 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.037184 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.034841 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.039234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198017 Printed all double excitations greater than 0.028093 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2505597883 6.8180786658 2 0.4308300907 11.7234831272 3 0.5984723794 16.2852618549 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.250563089437492 @@ 3 2 -124.070292786995594 @@ 3 3 -123.902650498292175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1930 % Double Excitation Contribution : 2.8070 % ||T1||/||T2|| : 5.8844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.946791 | | 3 1 | 2 5 | 62 | | -0.246484 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.056252 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.062456 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.036893 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.045109 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.045109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197173 Printed all double excitations greater than 0.033508 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9332 % Double Excitation Contribution : 3.0668 % ||T1||/||T2|| : 5.6220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.251912 | | 3 1 | 2 5 | 62 | | 0.941358 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.062933 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.106389 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.037187 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.042970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196909 Printed all double excitations greater than 0.035025 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1227 % Double Excitation Contribution : 5.8773 % ||T1||/||T2|| : 4.0018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.224936 | | 3 1 | 1 4 | 46 | | -0.879150 | | 3 1 | 2 4 | 47 | | 0.312406 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | 0.049494 | | 3 1 1 1 | 2 16 5 3 | 62 70 | 7514 | 0.054662 | | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.077800 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.087181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.194034 Printed all double excitations greater than 0.048486 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1408381313 3.8324005017 2 0.4099784729 11.1560817447 3 0.5766677421 15.6919274907 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.360284746412574 @@ 3 2 -124.091144404761764 @@ 3 3 -123.924455135630637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7027 % Double Excitation Contribution (+/-): 0.0631 % / 0.2342 % ||T1||/||T2|| : 18.3131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.896782 | | 3 1 | 2 5 | 62 | | -0.433202 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.014188 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.015467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199702 Printed all double excitations greater than 0.010905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4895 % Double Excitation Contribution (+/-): 0.0848 % / 0.4257 % ||T1||/||T2|| : 13.9599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.429034 | | 3 1 | 2 5 | 62 | | 0.893207 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.015323 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.016668 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.024415 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.025083 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.018820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199489 Printed all double excitations greater than 0.014290 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0269 % Double Excitation Contribution (+/-): 0.6293 % / 1.3438 % ||T1||/||T2|| : 7.0486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.902297 | | 3 1 | 2 4 | 47 | | 0.379474 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.039234 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.037184 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.034841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198017 Printed all double excitations greater than 0.028093 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5006024248 13.6220849174 2 0.5015304060 13.6473365701 3 0.6226966913 16.9444389135 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.000520452904382 @@ 4 2 -123.999592471713825 @@ 4 3 -123.878426186384573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6529 % Double Excitation Contribution : 5.3471 % ||T1||/||T2|| : 4.2074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.637245 | | 2 3 | 2 1 | 47 | | 0.247587 | | 3 2 | 1 1 | 31 | | 0.637245 | | 3 2 | 2 1 | 32 | | -0.247587 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.060104 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.060104 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.060104 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.060104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.194579 Printed all double excitations greater than 0.046247 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0715 % Double Excitation Contribution : 5.9285 % ||T1||/||T2|| : 3.9834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.636169 | | 2 3 | 2 1 | 47 | | -0.245654 | | 3 2 | 1 1 | 31 | | 0.636169 | | 3 2 | 2 1 | 32 | | -0.245654 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.062490 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.062490 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.069019 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.069019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.193981 Printed all double excitations greater than 0.048697 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7564 % Double Excitation Contribution : 6.2436 % ||T1||/||T2|| : 3.8751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.966337 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.184677 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.059936 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.059936 | | 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.060549 | | 2 1 3 1 | 6 14 1 3 | 51 68 | 15735 | 0.067774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.193656 Printed all double excitations greater than 0.049974 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4858138246 13.2196666351 2 0.4997563258 13.5990613928 3 0.6073803166 16.5276591552 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.015309053114535 @@ 4 2 -124.001366551889816 @@ 4 3 -123.893742561141551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3373 % Double Excitation Contribution (+/-): 0.4480 % / 1.2146 % ||T1||/||T2|| : 7.6906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.641145 | | 2 3 | 2 1 | 47 | | -0.256036 | | 3 2 | 1 1 | 31 | | 0.641145 | | 3 2 | 2 1 | 32 | | -0.256036 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.028607 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.028607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198330 Printed all double excitations greater than 0.025789 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0909 % Double Excitation Contribution (+/-): 0.4802 % / 1.4289 % ||T1||/||T2|| : 7.1681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.649087 | | 2 3 | 2 1 | 47 | | -0.250931 | | 3 2 | 1 1 | 31 | | -0.649087 | | 3 2 | 2 1 | 32 | | 0.250931 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.033914 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.033914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.198082 Printed all double excitations greater than 0.027634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5826 % Double Excitation Contribution (+/-): 0.0657 % / 0.3517 % ||T1||/||T2|| : 15.4459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 25 | | 0.990135 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.021338 | | 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.020572 | | 2 1 3 1 | 6 14 1 3 | 51 68 | (-) 15735 | -0.019598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199582 Printed all double excitations greater than 0.012921 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -124.5011228776926089 Iter. 1: Coupled cluster CCSD energy : -124.5006971201523669 Iter. 2: Coupled cluster CCSD energy : -124.5085799869333982 Iter. 3: Coupled cluster CCSD energy : -124.5094047826929540 Iter. 4: Coupled cluster CCSD energy : -124.5090465714028625 Iter. 5: Coupled cluster CCSD energy : -124.5090919040396784 Iter. 6: Coupled cluster CCSD energy : -124.5090742310697038 Iter. 7: Coupled cluster CCSD energy : -124.5090740752315810 Iter. 8: Coupled cluster CCSD energy : -124.5090741270146850 Iter. 9: Coupled cluster CCSD energy : -124.5090741753839865 Iter. 10: Coupled cluster CCSD energy : -124.5090740869382557 Iter. 11: Coupled cluster CCSD energy : -124.5090740997074761 Iter. 12: Coupled cluster CCSD energy : -124.5090740965332117 CCSD energy converged to within 0.10D-07 is -124.509074096533 Final 2-norm of the CC vector function: 1.86310753D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1475884411 Total RSTAR energy: -124.5011228777 Total CCSD energy: -124.5090740965 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27462 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3477521622 9.4628176961 2 0.4049597351 11.0195149408 3 0.4549164720 12.3789069031 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.161321934311260 @@ 1 2 -124.104114361455473 @@ 1 3 -124.054157624530447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4575 % Double Excitation Contribution : 4.5425 % ||T1||/||T2|| : 4.5841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.952035 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.086334 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.073781 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.076867 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.052308 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.049215 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.049215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.195405 Printed all double excitations greater than 0.042626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9438 % Double Excitation Contribution : 7.0562 % ||T1||/||T2|| : 3.6293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.936173 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.062166 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.107700 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.120933 | | 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.058029 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.120933 | | 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.058029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.192815 Printed all double excitations greater than 0.053127 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.4985 % Double Excitation Contribution : 64.5015 % ||T1||/||T2|| : 0.7419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 112 | | -0.375116 | | 2 2 | 1 1 | 136 | | -0.297970 | | 2 2 | 2 1 | 137 | | 0.123499 | | 3 3 | 1 1 | 151 | | 0.297970 | | 3 3 | 2 1 | 152 | | -0.123499 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.389996 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.386950 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.389996 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.386950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.119161 Printed all double excitations greater than 0.160626 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3134107265 8.5283396935 2 0.3611248054 9.8267058278 3 0.4716507284 12.8342691838 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.195663370064693 @@ 1 2 -124.147949291123297 @@ 1 3 -124.037423368118851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0440 % Double Excitation Contribution (+/-): 0.1556 % / 0.8004 % ||T1||/||T2|| : 10.1783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.959741 | | 1 1 | 3 5 | 111 | | -0.242323 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.035948 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.037759 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.022353 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.022353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199042 Printed all double excitations greater than 0.019555 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3253 % Double Excitation Contribution (+/-): 0.0556 % / 0.6191 % ||T1||/||T2|| : 12.1333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.981958 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.034127 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.025657 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.021734 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.025646 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.025646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199324 Printed all double excitations greater than 0.016428 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3171 % Double Excitation Contribution (+/-): 0.6570 % / 1.0259 % ||T1||/||T2|| : 7.6433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.632361 | | 2 2 | 2 1 | 137 | | -0.269552 | | 3 3 | 1 1 | 151 | | 0.632531 | | 3 3 | 2 1 | 152 | | -0.269624 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.036516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198310 Printed all double excitations greater than 0.025946 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2502453946 6.8095235780 2 0.4275617032 11.6345457796 3 0.6049153457 16.4605838853 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.258828701978786 @@ 2 2 -124.081512393318832 @@ 2 3 -123.904158750872654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9380 % Double Excitation Contribution : 5.0620 % ||T1||/||T2|| : 4.3307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.934630 | | 2 1 | 2 5 | 62 | | -0.248041 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.085366 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.100246 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.047743 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.060613 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.060613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.194872 Printed all double excitations greater than 0.044998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9017 % Double Excitation Contribution : 8.0983 % ||T1||/||T2|| : 3.3687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.241316 | | 2 1 | 2 5 | 62 | | 0.916347 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.078510 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.207359 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.070306 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.062794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.191731 Printed all double excitations greater than 0.056915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0843 % Double Excitation Contribution : 19.9157 % ||T1||/||T2|| : 2.0053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.572723 | | 2 1 | 1 4 | 46 | | -0.627385 | | 2 1 | 2 4 | 47 | | 0.238780 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.298596 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.215976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.178980 Printed all double excitations greater than 0.089254 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1461427710 3.9767470905 2 0.4126637319 11.2291513588 3 0.5859488084 15.9444781518 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.362931325558947 @@ 2 2 -124.096410364614187 @@ 2 3 -123.923125288167228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4970 % Double Excitation Contribution (+/-): 0.0669 % / 0.4361 % ||T1||/||T2|| : 14.0648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.896022 | | 2 1 | 2 5 | 62 | | -0.432485 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.023961 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.020896 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.021159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199496 Printed all double excitations greater than 0.014184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9772 % Double Excitation Contribution (+/-): 0.1001 % / 0.9226 % ||T1||/||T2|| : 9.8373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.426226 | | 2 1 | 2 5 | 62 | | 0.892064 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.021672 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.041998 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.038368 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.034845 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.026742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198975 Printed all double excitations greater than 0.020227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9769 % Double Excitation Contribution (+/-): 0.5043 % / 1.5188 % ||T1||/||T2|| : 6.9591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.892863 | | 2 1 | 2 4 | 47 | | 0.393200 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.029567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197967 Printed all double excitations greater than 0.028447 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2502453946 6.8095235780 2 0.4275617032 11.6345457796 3 0.6049153457 16.4605838853 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.258828701978786 @@ 3 2 -124.081512393318832 @@ 3 3 -123.904158750872639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9380 % Double Excitation Contribution : 5.0620 % ||T1||/||T2|| : 4.3307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.934630 | | 3 1 | 2 5 | 62 | | -0.248041 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.085366 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.100246 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.047743 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.060613 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.060613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.194872 Printed all double excitations greater than 0.044998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9017 % Double Excitation Contribution : 8.0983 % ||T1||/||T2|| : 3.3687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.241316 | | 3 1 | 2 5 | 62 | | 0.916347 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.078510 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.207359 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.070306 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.062794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.191731 Printed all double excitations greater than 0.056915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0843 % Double Excitation Contribution : 19.9157 % ||T1||/||T2|| : 2.0053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.572723 | | 3 1 | 1 4 | 46 | | -0.627385 | | 3 1 | 2 4 | 47 | | 0.238780 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.298596 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.215976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.178980 Printed all double excitations greater than 0.089254 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1461427710 3.9767470905 2 0.4126637319 11.2291513588 3 0.5859488084 15.9444781518 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.362931325558947 @@ 3 2 -124.096410364614187 @@ 3 3 -123.923125288167213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4970 % Double Excitation Contribution (+/-): 0.0669 % / 0.4361 % ||T1||/||T2|| : 14.0648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.896022 | | 3 1 | 2 5 | 62 | | -0.432485 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.023961 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.020896 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.021159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199496 Printed all double excitations greater than 0.014184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9772 % Double Excitation Contribution (+/-): 0.1001 % / 0.9226 % ||T1||/||T2|| : 9.8373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.426226 | | 3 1 | 2 5 | 62 | | 0.892064 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.021672 | | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.026742 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.041998 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.038368 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.034845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198975 Printed all double excitations greater than 0.020227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9769 % Double Excitation Contribution (+/-): 0.5043 % / 1.5188 % ||T1||/||T2|| : 6.9591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.892863 | | 3 1 | 2 4 | 47 | | 0.393200 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.029567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.197967 Printed all double excitations greater than 0.028447 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4549172495 12.3789280599 2 0.5053448369 13.7511325161 3 0.5183175174 14.1041371099 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.054156847032743 @@ 4 2 -124.003729259608647 @@ 4 3 -123.990756579088256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.0345 % Double Excitation Contribution : 72.9655 % ||T1||/||T2|| : 0.6087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.260019 | | 2 3 | 2 1 | 47 | | 0.107792 | | 3 2 | 1 1 | 31 | | -0.260019 | | 3 2 | 2 1 | 32 | | 0.107792 | | 4 1 | 1 5 | 25 | | -0.327362 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.680660 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.337688 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.337688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.103989 Printed all double excitations greater than 0.170840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0577 % Double Excitation Contribution : 5.9423 % ||T1||/||T2|| : 3.9785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.630864 | | 2 3 | 2 1 | 47 | | 0.254809 | | 3 2 | 1 1 | 31 | | 0.630864 | | 3 2 | 2 1 | 32 | | -0.254809 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.050902 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.050902 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.050902 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.050902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.193967 Printed all double excitations greater than 0.048754 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.0671 % Double Excitation Contribution : 20.9329 % ||T1||/||T2|| : 1.9435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.560352 | | 2 3 | 2 1 | 47 | | -0.223970 | | 3 2 | 1 1 | 31 | | 0.560352 | | 3 2 | 2 1 | 32 | | -0.223970 | | 4 1 | 1 5 | 25 | | -0.226675 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.323889 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.154532 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.154532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.177839 Printed all double excitations greater than 0.091505 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4509367200 12.2706123436 2 0.4891346463 13.3100307919 3 0.5173840227 14.0787354261 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.058137376486187 @@ 4 2 -124.019939450193917 @@ 4 3 -123.991690073820550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.1709 % Double Excitation Contribution (+/-): 0.6701 % / 54.1590 % ||T1||/||T2|| : 0.9077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.437322 | | 2 3 | 2 1 | 47 | | -0.178537 | | 3 2 | 1 1 | 31 | | -0.437322 | | 3 2 | 2 1 | 32 | | 0.178537 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.580461 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.294865 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.294865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.134419 Printed all double excitations greater than 0.148093 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2050 % Double Excitation Contribution (+/-): 0.4197 % / 1.3752 % ||T1||/||T2|| : 7.3967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.636458 | | 2 3 | 2 1 | 47 | | -0.263777 | | 3 2 | 1 1 | 31 | | 0.636458 | | 3 2 | 2 1 | 32 | | -0.263777 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.009003 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.009003 | | 4 2 2 1 | 2 1 1 5 | 77 61 | (-) 6557 | -0.005704 | | 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | 0.009802 | | 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | -0.014195 | | 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | 0.007417 | | 4 2 2 1 | 4 2 1 5 | 79 62 | (-) 6667 | 0.008610 | | 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | 0.005819 | | 1 2 3 1 | 25 1 1 3 | 106 31 | (-) 3346 | -0.005601 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (+) 6583 | 0.005584 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | 0.014752 | | 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | -0.008676 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (+) 8161 | 0.005584 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | -0.014752 | | 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | 0.008676 | | 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | -0.005819 | | 3 1 1 2 | 1 4 3 1 | 31 79 | (-) 8455 | 0.005601 | | 3 1 1 2 | 1 8 5 1 | 61 83 | (-) 8917 | 0.005704 | | 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | -0.007417 | | 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | -0.009802 | | 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.014195 | | 3 1 1 2 | 2 10 5 1 | 62 85 | (-) 9134 | 0.008610 | | 4 1 1 1 | 4 15 3 3 | 16 69 | (-) 15760 | 0.006588 | | 4 1 1 1 | 1 3 5 4 | 25 84 | (-) 16669 | 0.005582 | | 4 1 1 1 | 6 3 5 4 | 30 84 | (-) 16674 | 0.008687 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.018131 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.018133 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | -0.018406 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | 0.012699 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.010606 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | -0.006675 | | 4 1 1 1 | 6 4 4 4 | 24 85 | (+) 16728 | 0.007278 | | 4 1 1 1 | 6 4 4 4 | 24 85 | (-) 16728 | -0.007590 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | -0.005642 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.007843 | | 4 1 1 1 | 2 4 5 4 | 26 85 | (+) 16730 | -0.006698 | | 4 1 1 1 | 2 4 5 4 | 26 85 | (-) 16730 | 0.006265 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.019557 | | 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | -0.010627 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.009424 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.012529 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.010250 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.012266 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | -0.011744 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | 0.014502 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (+) 16889 | 0.005487 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.011660 | | 4 1 1 1 | 6 7 1 4 | 6 88 | (+) 16890 | 0.009512 | | 4 1 1 1 | 6 7 1 4 | 6 88 | (-) 16890 | -0.006781 | | 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | -0.005993 | | 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | 0.008766 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.008023 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.010823 | | 4 1 1 1 | 1 18 3 5 | 13 126 | (-) 19177 | 0.005869 | | 4 1 1 1 | 2 18 3 5 | 14 126 | (+) 19178 | -0.010461 | | 4 1 1 1 | 2 18 3 5 | 14 126 | (-) 19178 | 0.012492 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.019557 | | 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | -0.010627 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.012529 | | 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.012266 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.024671 | | 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | -0.012412 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.015478 | | 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.016739 | | 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | -0.005471 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | -0.011744 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | 0.014502 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (+) 19364 | 0.005487 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.011660 | | 4 1 1 1 | 3 21 4 5 | 21 129 | (+) 19365 | 0.009512 | | 4 1 1 1 | 3 21 4 5 | 21 129 | (-) 19365 | -0.006781 | | 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | 0.005993 | | 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | 0.008766 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | -0.009945 | | 4 1 1 1 | 2 22 1 5 | 2 130 | (-) 19406 | 0.006713 | | 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | -0.006282 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.010250 | | 3 1 2 1 | 1 15 1 3 | 31 69 | (-) 15775 | 0.006588 | | 3 1 2 1 | 14 6 1 4 | 44 87 | (-) 16868 | -0.006876 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | -0.009945 | | 3 1 2 1 | 2 7 1 4 | 32 88 | (-) 16916 | 0.006713 | | 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | -0.006282 | | 3 1 2 1 | 10 17 1 5 | 40 125 | (-) 19144 | 0.005582 | | 3 1 2 1 | 15 17 1 5 | 45 125 | (-) 19149 | 0.008687 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.018131 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.018133 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | -0.018406 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | 0.012699 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | -0.010606 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | -0.006675 | | 3 1 2 1 | 9 18 1 5 | 39 126 | (+) 19203 | 0.007278 | | 3 1 2 1 | 9 18 1 5 | 39 126 | (-) 19203 | -0.007590 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.005642 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.007843 | | 3 1 2 1 | 11 18 1 5 | 41 126 | (+) 19205 | -0.006698 | | 3 1 2 1 | 11 18 1 5 | 41 126 | (-) 19205 | 0.006265 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.009424 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.008023 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.010823 | | 2 1 3 1 | 13 3 1 4 | 58 84 | (-) 16702 | 0.005869 | | 2 1 3 1 | 14 3 1 4 | 59 84 | (+) 16703 | -0.010461 | | 2 1 3 1 | 14 3 1 4 | 59 84 | (-) 16703 | 0.012492 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.024671 | | 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | -0.012412 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.015478 | | 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.016739 | | 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | -0.005471 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | -0.008499 | | 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | 0.007295 | | 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | -0.005419 | | 2 1 3 1 | 14 20 1 5 | 59 128 | (-) 19343 | -0.006876 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | -0.008499 | | 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | 0.007295 | | 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | -0.005419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198197 Printed all double excitations greater than 0.005359 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0037 % Double Excitation Contribution (+/-): 0.4178 % / 7.5785 % ||T1||/||T2|| : 3.3920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.623401 | | 2 3 | 2 1 | 47 | | -0.251564 | | 3 2 | 1 1 | 31 | | -0.623401 | | 3 2 | 2 1 | 32 | | 0.251564 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.197677 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.097099 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.097099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.191837 Printed all double excitations greater than 0.056555 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -124.5090740965332117 Iter. 1: Coupled cluster CC3 energy : -124.5203363236051075 Iter. 2: Coupled cluster CC3 energy : -124.5200499347416780 Iter. 3: Coupled cluster CC3 energy : -124.5205461748573867 Iter. 4: Coupled cluster CC3 energy : -124.5206718254871845 Iter. 5: Coupled cluster CC3 energy : -124.5206557931253712 Iter. 6: Coupled cluster CC3 energy : -124.5206555724416404 Iter. 7: Coupled cluster CC3 energy : -124.5206562914212611 Iter. 8: Coupled cluster CC3 energy : -124.5206560923129473 Iter. 9: Coupled cluster CC3 energy : -124.5206561128759404 Iter. 10: Coupled cluster CC3 energy : -124.5206561071531155 CC3 energy converged to within 0.10D-07 is -124.520656107153 Final 2-norm of the CC vector function: 3.30900494D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1475884411 Total RSTAR energy: -124.5090740965 Total CC3 energy: -124.5206561072 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27462 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.454916 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3416528583 9.2968471932 2 0.4011860628 10.9168280934 3 0.4258564216 11.5881427070 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.179003248870458 @@ 1 2 -124.119470044396579 @@ 1 3 -124.094799685533744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4958 % Double Excitation Contribution : 5.5042 % ||T1||/||T2|| : 4.1434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.948514 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.095036 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.076611 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.078732 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.055380 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.060688 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.060688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.194418 Printed all double excitations greater than 0.046922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7423 % Double Excitation Contribution : 9.2577 % ||T1||/||T2|| : 3.1308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.927782 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.063295 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.110813 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.146100 | | 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.061870 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.146100 | | 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.061870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.190517 Printed all double excitations greater than 0.060853 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.9123 % Double Excitation Contribution : 77.0877 % ||T1||/||T2|| : 0.5452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 112 | | -0.344867 | | 2 2 | 1 1 | 136 | | -0.211093 | | 3 3 | 1 1 | 151 | | 0.211093 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.432104 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.422087 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.432104 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.422087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.095734 Printed all double excitations greater than 0.175599 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= 0.425856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341770 9.300037 2 0.401249 10.918537 3 0.426143 11.595939 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= 0.426143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341769 9.300013 2 0.401248 10.918523 3 0.426141 11.595876 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 -124.094515492892782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5072 % Double Excitation Contribution : 5.4928 % ||T1||/||T2|| : 4.1480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.948550 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.094919 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.076566 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.078724 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.055349 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.060563 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.060563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.194430 Printed all double excitations greater than 0.046874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7556 % Double Excitation Contribution : 9.2444 % ||T1||/||T2|| : 3.1333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.927793 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.063266 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.110762 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.145994 | | 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.061856 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.145994 | | 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.061856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.190531 Printed all double excitations greater than 0.060809 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.9746 % Double Excitation Contribution : 77.0254 % ||T1||/||T2|| : 0.5461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 5 | 112 | | -0.345306 | | 2 2 | 1 1 | 136 | | -0.211410 | | 3 3 | 1 1 | 151 | | 0.211410 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.431845 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.422010 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.431845 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.422010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.095864 Printed all double excitations greater than 0.175528 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= 0.401248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341866 9.302650 2 0.401301 10.919946 Converged root to diff. -0.000052 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.119355451392735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5171 % Double Excitation Contribution : 5.4829 % ||T1||/||T2|| : 4.1519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.948579 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.094834 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.076531 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.078717 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.055326 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.060446 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.060446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.194440 Printed all double excitations greater than 0.046831 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7858 % Double Excitation Contribution : 9.2142 % ||T1||/||T2|| : 3.1389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.927914 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.063270 | | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.110744 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.145676 | | 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.061829 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.145676 | | 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.061829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.190563 Printed all double excitations greater than 0.060710 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.341866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342087 9.308659 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.342087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342086 9.308642 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 -124.178569803923907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5391 % Double Excitation Contribution : 5.4609 % ||T1||/||T2|| : 4.1608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.948670 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.094655 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.076470 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.078698 | | 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.055278 | | 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.060179 | | 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.060179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.194462 Printed all double excitations greater than 0.046737 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.471651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3078656180 8.3774496170 2 0.3596736246 9.7872171878 3 0.4701465299 12.7933378607 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.212790489134065 @@ 1 2 -124.160982482602464 @@ 1 3 -124.050509577231523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8119 % Double Excitation Contribution (+/-): 0.2038 % / 0.9843 % ||T1||/||T2|| : 9.1196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.960624 | | 1 1 | 3 5 | 111 | | -0.236217 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.037946 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.039347 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.027538 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.027538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198808 Printed all double excitations greater than 0.021800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2050 % Double Excitation Contribution (+/-): 0.0719 % / 0.7232 % ||T1||/||T2|| : 11.1706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.982563 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.035987 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.026039 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.022497 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.028101 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.028101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199203 Printed all double excitations greater than 0.017833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5492 % Double Excitation Contribution (+/-): 1.0634 % / 1.3873 % ||T1||/||T2|| : 6.3090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.628875 | | 2 2 | 2 1 | 137 | | -0.270975 | | 3 3 | 1 1 | 151 | | 0.629001 | | 3 3 | 2 1 | 152 | | -0.271029 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.052546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197534 Printed all double excitations greater than 0.031310 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= 0.470147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307869 8.377554 2 0.359675 9.787254 3 0.470141 12.793193 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.050514884561906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8119 % Double Excitation Contribution (+/-): 0.2038 % / 0.9843 % ||T1||/||T2|| : 9.1196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.960624 | | 1 1 | 3 5 | 111 | | -0.236217 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.037946 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.039347 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.027538 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.027538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198808 Printed all double excitations greater than 0.021800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2050 % Double Excitation Contribution (+/-): 0.0719 % / 0.7232 % ||T1||/||T2|| : 11.1706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.982562 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.035988 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.026039 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.022497 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.028100 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.028100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199203 Printed all double excitations greater than 0.017833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5492 % Double Excitation Contribution (+/-): 1.0634 % / 1.3873 % ||T1||/||T2|| : 6.3090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 136 | | 0.628875 | | 2 2 | 2 1 | 137 | | -0.270975 | | 3 3 | 1 1 | 151 | | 0.629001 | | 3 3 | 2 1 | 152 | | -0.271029 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.052546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197534 Printed all double excitations greater than 0.031310 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= 0.359675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308263 8.388264 2 0.359830 9.791486 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= 0.359830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308263 8.388254 2 0.359830 9.791482 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 -124.160825741349925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8220 % Double Excitation Contribution (+/-): 0.2016 % / 0.9763 % ||T1||/||T2|| : 9.1592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.960585 | | 1 1 | 3 5 | 111 | | -0.236494 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.037848 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.039307 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.027314 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.027314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198819 Printed all double excitations greater than 0.021707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2095 % Double Excitation Contribution (+/-): 0.0712 % / 0.7194 % ||T1||/||T2|| : 11.2025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | 0.982535 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.035919 | | 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.026036 | | 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.022467 | | 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.028033 | | 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.028033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199208 Printed all double excitations greater than 0.017782 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.308263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308430 8.392809 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.308430 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308430 8.392799 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 -124.212226413715001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8255 % Double Excitation Contribution (+/-): 0.2009 % / 0.9736 % ||T1||/||T2|| : 9.1731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.960591 | | 1 1 | 3 5 | 111 | | -0.236533 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.037806 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.039275 | | 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.027247 | | 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.027247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198822 Printed all double excitations greater than 0.021675 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.604915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2473108731 6.7296711870 2 0.4238979228 11.5348492418 3 0.5859739359 15.9451619074 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.273345234061651 @@ 2 2 -124.096758184402049 @@ 2 3 -123.934682171232183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2011 % Double Excitation Contribution : 5.7989 % ||T1||/||T2|| : 4.0305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.933246 | | 2 1 | 2 5 | 62 | | -0.239348 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094794 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.105212 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.048689 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.062242 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.062242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.194114 Printed all double excitations greater than 0.048162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2857 % Double Excitation Contribution : 9.7143 % ||T1||/||T2|| : 3.0486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.230561 | | 2 1 | 2 5 | 62 | | 0.910395 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.088493 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.228426 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.065887 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.073052 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.065907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.190038 Printed all double excitations greater than 0.062336 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.5098 % Double Excitation Contribution : 68.4902 % ||T1||/||T2|| : 0.6783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.411084 | | 2 1 | 1 4 | 46 | | -0.303894 | | 2 1 | 2 4 | 47 | | 0.126769 | | 2 1 | 3 5 | 63 | | 0.168056 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.631959 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.430035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.112267 Printed all double excitations greater than 0.165518 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= 0.585974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247363 6.731095 2 0.423947 11.536180 3 0.586200 15.951309 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= 0.586200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247363 6.731080 2 0.423946 11.536166 3 0.586197 15.951240 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.934458810928390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2058 % Double Excitation Contribution : 5.7942 % ||T1||/||T2|| : 4.0322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.933252 | | 2 1 | 2 5 | 62 | | -0.239406 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094721 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.105193 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.048679 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.062229 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.062229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.194119 Printed all double excitations greater than 0.048142 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2940 % Double Excitation Contribution : 9.7060 % ||T1||/||T2|| : 3.0501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.230636 | | 2 1 | 2 5 | 62 | | 0.910422 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.088398 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.228339 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.065885 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.073039 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.065896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.190046 Printed all double excitations greater than 0.062309 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.8583 % Double Excitation Contribution : 68.1417 % ||T1||/||T2|| : 0.6838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 76 | | -0.413007 | | 2 1 | 1 4 | 46 | | -0.306680 | | 2 1 | 2 4 | 47 | | 0.127832 | | 2 1 | 3 5 | 63 | | 0.167714 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.630105 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.429049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.112886 Printed all double excitations greater than 0.165096 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= 0.423946 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247780 6.742432 2 0.424334 11.546715 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= 0.424334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247779 6.742409 2 0.424333 11.546694 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 -124.096322899704774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2495 % Double Excitation Contribution : 5.7505 % ||T1||/||T2|| : 4.0484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.933334 | | 2 1 | 2 5 | 62 | | -0.239945 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094179 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.104992 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.048602 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.062133 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.062133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.194164 Printed all double excitations greater than 0.047960 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3907 % Double Excitation Contribution : 9.6093 % ||T1||/||T2|| : 3.0670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.231302 | | 2 1 | 2 5 | 62 | | 0.910762 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.087657 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.227192 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.065394 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.072934 | | 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.065767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.190148 Printed all double excitations greater than 0.061998 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.247779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248175 6.753193 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.248175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248175 6.753172 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 -124.272481576837393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2906 % Double Excitation Contribution : 5.7094 % ||T1||/||T2|| : 4.0639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.933426 | | 2 1 | 2 5 | 62 | | -0.240384 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093666 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.104812 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.048494 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.062045 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.062045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.194207 Printed all double excitations greater than 0.047789 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.585949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1458499826 3.9687799128 2 0.4093668349 11.1394382260 3 0.5787711805 15.7491649618 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.374806124579052 @@ 2 2 -124.111289272299999 @@ 2 3 -123.941884926667797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3983 % Double Excitation Contribution (+/-): 0.0814 % / 0.5204 % ||T1||/||T2|| : 12.8526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.898430 | | 2 1 | 2 5 | 62 | | -0.426639 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027003 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.021653 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199397 Printed all double excitations greater than 0.015514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7670 % Double Excitation Contribution (+/-): 0.1348 % / 1.0982 % ||T1||/||T2|| : 8.9499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.418902 | | 2 1 | 2 5 | 62 | | 0.894508 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045611 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.039324 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.035977 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.034540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198763 Printed all double excitations greater than 0.022208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5163 % Double Excitation Contribution (+/-): 0.7819 % / 6.7018 % ||T1||/||T2|| : 3.5160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.849416 | | 2 1 | 2 4 | 47 | | 0.383637 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.163803 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.100492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.192371 Printed all double excitations greater than 0.054713 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= 0.578771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145859 3.969012 2 0.409378 11.139745 3 0.578795 15.749818 Converged root to diff. -0.000024 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.941860910446820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3983 % Double Excitation Contribution (+/-): 0.0814 % / 0.5203 % ||T1||/||T2|| : 12.8529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.898424 | | 2 1 | 2 5 | 62 | | -0.426653 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027001 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.021653 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199397 Printed all double excitations greater than 0.015514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7670 % Double Excitation Contribution (+/-): 0.1348 % / 1.0982 % ||T1||/||T2|| : 8.9499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.418919 | | 2 1 | 2 5 | 62 | | 0.894500 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045612 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.039324 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.035977 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.034540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198763 Printed all double excitations greater than 0.022208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5256 % Double Excitation Contribution (+/-): 0.7806 % / 6.6938 % ||T1||/||T2|| : 3.5184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.849466 | | 2 1 | 2 4 | 47 | | 0.383646 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.163713 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.100453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.192380 Printed all double excitations greater than 0.054679 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= 0.409378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146113 3.975938 2 0.409789 11.150930 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= 0.409789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146113 3.975927 2 0.409789 11.150915 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.110867495906831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4037 % Double Excitation Contribution (+/-): 0.0805 % / 0.5157 % ||T1||/||T2|| : 12.9118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.898256 | | 2 1 | 2 5 | 62 | | -0.427047 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026860 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.021597 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199403 Printed all double excitations greater than 0.015444 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7816 % Double Excitation Contribution (+/-): 0.1323 % / 1.0862 % ||T1||/||T2|| : 9.0041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.419535 | | 2 1 | 2 5 | 62 | | 0.894284 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045441 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.039275 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.035943 | | 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.034012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198778 Printed all double excitations greater than 0.022076 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.146113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146446 3.984986 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.146446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146445 3.984978 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 -124.374210844155286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4110 % Double Excitation Contribution (+/-): 0.0795 % / 0.5095 % ||T1||/||T2|| : 12.9917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.898050 | | 2 1 | 2 5 | 62 | | -0.427537 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026670 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.021535 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 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: 24408 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.604915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2473108731 6.7296711870 2 0.4238979228 11.5348492418 3 0.5859739359 15.9451619074 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.273345234061651 @@ 3 2 -124.096758184402049 @@ 3 3 -123.934682171232197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2011 % Double Excitation Contribution : 5.7989 % ||T1||/||T2|| : 4.0305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.933246 | | 3 1 | 2 5 | 62 | | -0.239348 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094794 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.105212 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.048689 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.062242 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.062242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.194114 Printed all double excitations greater than 0.048162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2857 % Double Excitation Contribution : 9.7143 % ||T1||/||T2|| : 3.0486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.230561 | | 3 1 | 2 5 | 62 | | 0.910395 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.088493 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.228426 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.065887 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.073052 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.065907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.190038 Printed all double excitations greater than 0.062336 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.5098 % Double Excitation Contribution : 68.4902 % ||T1||/||T2|| : 0.6783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.411084 | | 3 1 | 1 4 | 46 | | -0.303894 | | 3 1 | 2 4 | 47 | | 0.126769 | | 3 1 | 3 5 | 63 | | 0.168056 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.631959 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.430035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.112267 Printed all double excitations greater than 0.165518 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= 0.585974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247363 6.731095 2 0.423947 11.536180 3 0.586200 15.951309 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= 0.586200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247363 6.731080 2 0.423946 11.536166 3 0.586197 15.951240 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.934458810928405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2058 % Double Excitation Contribution : 5.7942 % ||T1||/||T2|| : 4.0322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.933252 | | 3 1 | 2 5 | 62 | | -0.239406 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094721 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.105193 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.048679 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.062229 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.062229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.194119 Printed all double excitations greater than 0.048142 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2940 % Double Excitation Contribution : 9.7060 % ||T1||/||T2|| : 3.0501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.230636 | | 3 1 | 2 5 | 62 | | 0.910422 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.088398 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.228339 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.065885 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.073039 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.065896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.190046 Printed all double excitations greater than 0.062309 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.8583 % Double Excitation Contribution : 68.1417 % ||T1||/||T2|| : 0.6838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 82 | | -0.413007 | | 3 1 | 1 4 | 46 | | -0.306680 | | 3 1 | 2 4 | 47 | | 0.127832 | | 3 1 | 3 5 | 63 | | 0.167714 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.630105 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.429049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.112886 Printed all double excitations greater than 0.165096 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= 0.423946 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247780 6.742432 2 0.424334 11.546715 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= 0.424334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247779 6.742409 2 0.424333 11.546694 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 -124.096322899704774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2495 % Double Excitation Contribution : 5.7505 % ||T1||/||T2|| : 4.0484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.933334 | | 3 1 | 2 5 | 62 | | -0.239945 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094179 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.104992 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.048602 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.062133 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.062133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.194164 Printed all double excitations greater than 0.047960 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3907 % Double Excitation Contribution : 9.6093 % ||T1||/||T2|| : 3.0670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.231302 | | 3 1 | 2 5 | 62 | | 0.910762 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.087657 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.227192 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.065394 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.072934 | | 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.065767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.190148 Printed all double excitations greater than 0.061998 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.247779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248175 6.753193 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.248175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248175 6.753172 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 -124.272481576837407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2906 % Double Excitation Contribution : 5.7094 % ||T1||/||T2|| : 4.0639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.933426 | | 3 1 | 2 5 | 62 | | -0.240384 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093666 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.104812 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.048494 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.062045 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.062045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.194207 Printed all double excitations greater than 0.047789 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.585949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1458499826 3.9687799128 2 0.4093668349 11.1394382260 3 0.5787711805 15.7491649618 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.374806124579067 @@ 3 2 -124.111289272299999 @@ 3 3 -123.941884926667811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3983 % Double Excitation Contribution (+/-): 0.0814 % / 0.5204 % ||T1||/||T2|| : 12.8526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.898430 | | 3 1 | 2 5 | 62 | | -0.426639 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027003 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.021653 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199397 Printed all double excitations greater than 0.015514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7670 % Double Excitation Contribution (+/-): 0.1348 % / 1.0982 % ||T1||/||T2|| : 8.9499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.418902 | | 3 1 | 2 5 | 62 | | 0.894508 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.034540 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045611 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.039324 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.035977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198763 Printed all double excitations greater than 0.022208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5163 % Double Excitation Contribution (+/-): 0.7819 % / 6.7018 % ||T1||/||T2|| : 3.5160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.849416 | | 3 1 | 2 4 | 47 | | 0.383637 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.163803 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.100492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.192371 Printed all double excitations greater than 0.054713 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= 0.578771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145859 3.969012 2 0.409378 11.139745 3 0.578795 15.749818 Converged root to diff. -0.000024 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.941860910446835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3983 % Double Excitation Contribution (+/-): 0.0814 % / 0.5203 % ||T1||/||T2|| : 12.8529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.898424 | | 3 1 | 2 5 | 62 | | -0.426653 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027001 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.021653 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199397 Printed all double excitations greater than 0.015514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7670 % Double Excitation Contribution (+/-): 0.1348 % / 1.0982 % ||T1||/||T2|| : 8.9499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.418919 | | 3 1 | 2 5 | 62 | | 0.894500 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.034540 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045612 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.039324 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.035977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198763 Printed all double excitations greater than 0.022208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5256 % Double Excitation Contribution (+/-): 0.7806 % / 6.6938 % ||T1||/||T2|| : 3.5184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.849466 | | 3 1 | 2 4 | 47 | | 0.383646 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.163713 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.100453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.192380 Printed all double excitations greater than 0.054679 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= 0.409378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146113 3.975938 2 0.409789 11.150930 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= 0.409789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146113 3.975927 2 0.409789 11.150915 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.110867495906831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4037 % Double Excitation Contribution (+/-): 0.0805 % / 0.5157 % ||T1||/||T2|| : 12.9118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.898256 | | 3 1 | 2 5 | 62 | | -0.427047 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026860 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.021597 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199403 Printed all double excitations greater than 0.015444 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7816 % Double Excitation Contribution (+/-): 0.1323 % / 1.0862 % ||T1||/||T2|| : 9.0041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.419535 | | 3 1 | 2 5 | 62 | | 0.894284 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.034012 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045441 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.039275 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.035943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198778 Printed all double excitations greater than 0.022076 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.146113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146446 3.984986 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.146446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146445 3.984978 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 -124.374210844155300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4110 % Double Excitation Contribution (+/-): 0.0795 % / 0.5095 % ||T1||/||T2|| : 12.9917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.898050 | | 3 1 | 2 5 | 62 | | -0.427537 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026670 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.021535 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 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: 21624 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.518318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4252097229 11.5705451386 2 0.5007356167 13.6257092532 3 0.5097385353 13.8706911297 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.095446384293069 @@ 4 2 -124.019920490470412 @@ 4 3 -124.010917571890275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.4283 % Double Excitation Contribution : 83.5717 % ||T1||/||T2|| : 0.4434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.178512 | | 3 2 | 1 1 | 31 | | -0.178512 | | 4 1 | 1 5 | 25 | | -0.292322 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.735458 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.358897 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.358897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.081064 Printed all double excitations greater than 0.182835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2675 % Double Excitation Contribution : 8.7325 % ||T1||/||T2|| : 3.2329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.619530 | | 2 3 | 2 1 | 47 | | 0.255877 | | 3 2 | 1 1 | 31 | | 0.619530 | | 3 2 | 2 1 | 32 | | -0.255877 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.068659 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.068659 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.068659 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.068659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.191068 Printed all double excitations greater than 0.059102 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1013 % Double Excitation Contribution : 15.8987 % ||T1||/||T2|| : 2.3000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.588844 | | 2 3 | 2 1 | 47 | | -0.242013 | | 3 2 | 1 1 | 31 | | 0.588844 | | 3 2 | 2 1 | 32 | | -0.242013 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.224793 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.103382 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.103382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.183413 Printed all double excitations greater than 0.079746 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= 0.509739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425299 11.572979 2 0.500758 13.626314 3 0.509763 13.871351 Converged root to diff. -0.000024 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.010893306824329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.4426 % Double Excitation Contribution : 83.5574 % ||T1||/||T2|| : 0.4436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.178640 | | 3 2 | 1 1 | 31 | | -0.178640 | | 4 1 | 1 5 | 25 | | -0.292382 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.735375 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.358886 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.358886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.081099 Printed all double excitations greater than 0.182819 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2769 % Double Excitation Contribution : 8.7231 % ||T1||/||T2|| : 3.2348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.619567 | | 2 3 | 2 1 | 47 | | 0.255882 | | 3 2 | 1 1 | 31 | | 0.619567 | | 3 2 | 2 1 | 32 | | -0.255882 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.068593 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.068593 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.068593 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.068593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.191078 Printed all double excitations greater than 0.059070 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1002 % Double Excitation Contribution : 15.8998 % ||T1||/||T2|| : 2.2999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.588835 | | 2 3 | 2 1 | 47 | | -0.242004 | | 3 2 | 1 1 | 31 | | 0.588835 | | 3 2 | 2 1 | 32 | | -0.242004 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.224944 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.103467 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.103467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.183412 Printed all double excitations greater than 0.079749 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= 0.500758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.425392 11.575502 2 0.500777 13.626846 Converged root to diff. -0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.019878716974475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.4590 % Double Excitation Contribution : 83.5410 % ||T1||/||T2|| : 0.4439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.178707 | | 3 2 | 1 1 | 31 | | -0.178707 | | 4 1 | 1 5 | 25 | | -0.292564 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.735270 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.358890 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.358890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.081139 Printed all double excitations greater than 0.182802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2886 % Double Excitation Contribution : 8.7114 % ||T1||/||T2|| : 3.2372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.619611 | | 2 3 | 2 1 | 47 | | 0.255887 | | 3 2 | 1 1 | 31 | | 0.619611 | | 3 2 | 2 1 | 32 | | -0.255887 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.068509 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.068509 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.068509 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.068509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.191090 Printed all double excitations greater than 0.059030 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.425392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.426149 11.596094 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.426149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.426141 11.595896 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.094514762235619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.6162 % Double Excitation Contribution : 83.3838 % ||T1||/||T2|| : 0.4464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.179837 | | 3 2 | 1 1 | 31 | | -0.179837 | | 4 1 | 1 5 | 25 | | -0.293590 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.734313 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.358808 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.358808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.081526 Printed all double excitations greater than 0.182629 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.517384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4157818501 11.3139996708 2 0.4861921100 13.2299603038 3 0.5076542318 13.8139743481 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.104874257044983 @@ 4 2 -124.034463997199751 @@ 4 3 -124.013001875324591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.3815 % Double Excitation Contribution (+/-): 1.1141 % / 76.5044 % ||T1||/||T2|| : 0.5370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.307438 | | 2 3 | 2 1 | 47 | | -0.126792 | | 3 2 | 1 1 | 31 | | -0.307438 | | 3 2 | 2 1 | 32 | | 0.126792 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.692836 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.349139 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.349139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.094618 Printed all double excitations greater than 0.176203 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3468 % Double Excitation Contribution (+/-): 0.6040 % / 2.0492 % ||T1||/||T2|| : 6.0572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.631866 | | 2 3 | 2 1 | 47 | | -0.265944 | | 3 2 | 1 1 | 31 | | 0.631866 | | 3 2 | 2 1 | 32 | | -0.265944 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.033787 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.033787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.197329 Printed all double excitations greater than 0.032577 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8979 % Double Excitation Contribution (+/-): 0.6166 % / 4.4856 % ||T1||/||T2|| : 4.3127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.631444 | | 2 3 | 2 1 | 47 | | -0.260378 | | 3 2 | 1 1 | 31 | | -0.631444 | | 3 2 | 2 1 | 32 | | 0.260378 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.116018 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.055931 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.055931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.194831 Printed all double excitations greater than 0.045176 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= 0.507654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415899 11.317193 2 0.486208 13.230393 3 0.507678 13.814633 Converged root to diff. -0.000024 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.012977654945331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.4217 % Double Excitation Contribution (+/-): 1.1131 % / 76.4652 % ||T1||/||T2|| : 0.5376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.307712 | | 2 3 | 2 1 | 47 | | -0.126912 | | 3 2 | 1 1 | 31 | | -0.307712 | | 3 2 | 2 1 | 32 | | 0.126912 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.692641 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.349071 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.349071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.094703 Printed all double excitations greater than 0.176157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3500 % Double Excitation Contribution (+/-): 0.6034 % / 2.0466 % ||T1||/||T2|| : 6.0610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.631881 | | 2 3 | 2 1 | 47 | | -0.265945 | | 3 2 | 1 1 | 31 | | 0.631881 | | 3 2 | 2 1 | 32 | | -0.265945 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.033747 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.033747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.197332 Printed all double excitations greater than 0.032558 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8970 % Double Excitation Contribution (+/-): 0.6159 % / 4.4871 % ||T1||/||T2|| : 4.3123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.631445 | | 2 3 | 2 1 | 47 | | -0.260375 | | 3 2 | 1 1 | 31 | | -0.631445 | | 3 2 | 2 1 | 32 | | 0.260375 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.116144 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.055995 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.055995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.194830 Printed all double excitations greater than 0.045180 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= 0.486208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.416149 11.323991 2 0.486234 13.231106 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 -124.034421898261314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.4950 % Double Excitation Contribution (+/-): 1.1078 % / 76.3972 % ||T1||/||T2|| : 0.5387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.308211 | | 2 3 | 2 1 | 47 | | -0.127129 | | 3 2 | 1 1 | 31 | | -0.308211 | | 3 2 | 2 1 | 32 | | 0.127129 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.692287 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.348996 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.348996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.094858 Printed all double excitations greater than 0.176074 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3588 % Double Excitation Contribution (+/-): 0.6018 % / 2.0395 % ||T1||/||T2|| : 6.0713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.631917 | | 2 3 | 2 1 | 47 | | -0.265938 | | 3 2 | 1 1 | 31 | | 0.631917 | | 3 2 | 2 1 | 32 | | -0.265938 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.033643 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.033643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.197341 Printed all double excitations greater than 0.032504 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.416149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.416958 11.346006 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.416958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.416951 11.345822 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.103704814138737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.7998 % Double Excitation Contribution (+/-): 1.0952 % / 76.1049 % ||T1||/||T2|| : 0.5434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.310278 | | 2 3 | 2 1 | 47 | | -0.128026 | | 3 2 | 1 1 | 31 | | -0.310278 | | 3 2 | 2 1 | 32 | | 0.128026 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.690816 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.348530 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.348530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.095498 Printed all double excitations greater than 0.175727 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.1475884411 Total MP2 energy: -124.4967023348 Total CC2 energy: -124.5011228777 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3458138 | 9.41007 | 75897.362 | 97.32 | | ^1A1 | 2 | 0.4096928 | 11.14831 | 89917.167 | 97.65 | | ^1A1 | 3 | 0.5015309 | 13.64735 | 110073.311 | 95.06 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3089039 | 8.40570 | 67796.560 | 99.44 | | ^3A1 | 2 | 0.3554450 | 9.67215 | 78011.169 | 99.67 | | ^3A1 | 3 | 0.4702027 | 12.79487 | 103197.559 | 98.47 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2505598 | 6.81808 | 54991.517 | 97.19 | | ^1B1 | 2 | 0.4308301 | 11.72348 | 94556.274 | 96.93 | | ^1B1 | 3 | 0.5984724 | 16.28526 | 131349.504 | 94.12 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1408381 | 3.83240 | 30910.397 | 99.70 | | ^3B1 | 2 | 0.4099785 | 11.15608 | 89979.873 | 99.49 | | ^3B1 | 3 | 0.5766677 | 15.69193 | 126563.939 | 98.03 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2505598 | 6.81808 | 54991.517 | 97.19 | | ^1B2 | 2 | 0.4308301 | 11.72348 | 94556.274 | 96.93 | | ^1B2 | 3 | 0.5984724 | 16.28526 | 131349.504 | 94.12 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1408381 | 3.83240 | 30910.397 | 99.70 | | ^3B2 | 2 | 0.4099785 | 11.15608 | 89979.873 | 99.49 | | ^3B2 | 3 | 0.5766677 | 15.69193 | 126563.939 | 98.03 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5006024 | 13.62208 | 109869.532 | 94.65 | | ^1A2 | 2 | 0.5015304 | 13.64734 | 110073.200 | 94.07 | | ^1A2 | 3 | 0.6226967 | 16.94444 | 136666.126 | 93.76 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4858138 | 13.21967 | 106623.809 | 98.34 | | ^3A2 | 2 | 0.4997563 | 13.59906 | 109683.834 | 98.09 | | ^3A2 | 3 | 0.6073803 | 16.52766 | 133304.570 | 99.58 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1553090488 2 ^1A1 -124.0914301172 3 ^1A1 -123.9995919644 1 ^3A1 -124.1922190206 2 ^3A1 -124.1456778353 3 ^3A1 -124.0309201975 1 ^1B1 -124.2505630894 2 ^1B1 -124.0702927870 3 ^1B1 -123.9026504983 1 ^3B1 -124.3602847464 2 ^3B1 -124.0911444048 3 ^3B1 -123.9244551356 1 ^1B2 -124.2505630894 2 ^1B2 -124.0702927870 3 ^1B2 -123.9026504983 1 ^3B2 -124.3602847464 2 ^3B2 -124.0911444048 3 ^3B2 -123.9244551356 1 ^1A2 -124.0005204529 2 ^1A2 -123.9995924717 3 ^1A2 -123.8784261864 1 ^3A2 -124.0153090531 2 ^3A2 -124.0013665519 3 ^3A2 -123.8937425611 Total SCF energy: -124.1475884411 Total RSTAR energy: -124.5011228777 Total CCSD energy: -124.5090740965 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3477522 | 9.46282 | 76322.777 | 95.46 | | ^1A1 | 2 | 0.4049597 | 11.01951 | 88878.388 | 92.94 | | ^1A1 | 3 | 0.4549165 | 12.37891 | 99842.624 | 35.50 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3134107 | 8.52834 | 68785.703 | 99.04 | | ^3A1 | 2 | 0.3611248 | 9.82671 | 79257.733 | 99.33 | | ^3A1 | 3 | 0.4716507 | 12.83427 | 103515.369 | 98.32 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2502454 | 6.80952 | 54922.515 | 94.94 | | ^1B1 | 2 | 0.4275617 | 11.63455 | 93838.946 | 91.90 | | ^1B1 | 3 | 0.6049153 | 16.46058 | 132763.571 | 80.08 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1461428 | 3.97675 | 32074.630 | 99.50 | | ^3B1 | 2 | 0.4126637 | 11.22915 | 90569.220 | 98.98 | | ^3B1 | 3 | 0.5859488 | 15.94448 | 128600.898 | 97.98 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2502454 | 6.80952 | 54922.515 | 94.94 | | ^1B2 | 2 | 0.4275617 | 11.63455 | 93838.946 | 91.90 | | ^1B2 | 3 | 0.6049153 | 16.46058 | 132763.571 | 80.08 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1461428 | 3.97675 | 32074.630 | 99.50 | | ^3B2 | 2 | 0.4126637 | 11.22915 | 90569.220 | 98.98 | | ^3B2 | 3 | 0.5859488 | 15.94448 | 128600.898 | 97.98 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4549172 | 12.37893 | 99842.795 | 27.03 | | ^1A2 | 2 | 0.5053448 | 13.75113 | 110910.371 | 94.06 | | ^1A2 | 3 | 0.5183175 | 14.10414 | 113757.545 | 79.07 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4509367 | 12.27061 | 98969.169 | 45.17 | | ^3A2 | 2 | 0.4891346 | 13.31003 | 107352.645 | 98.21 | | ^3A2 | 3 | 0.5173840 | 14.07874 | 113552.667 | 92.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1613219343 2 ^1A1 -124.1041143615 3 ^1A1 -124.0541576245 1 ^3A1 -124.1956633701 2 ^3A1 -124.1479492911 3 ^3A1 -124.0374233681 1 ^1B1 -124.2588287020 2 ^1B1 -124.0815123933 3 ^1B1 -123.9041587509 1 ^3B1 -124.3629313256 2 ^3B1 -124.0964103646 3 ^3B1 -123.9231252882 1 ^1B2 -124.2588287020 2 ^1B2 -124.0815123933 3 ^1B2 -123.9041587509 1 ^3B2 -124.3629313256 2 ^3B2 -124.0964103646 3 ^3B2 -123.9231252882 1 ^1A2 -124.0541568470 2 ^1A2 -124.0037292596 3 ^1A2 -123.9907565791 1 ^3A2 -124.0581373765 2 ^3A2 -124.0199394502 3 ^3A2 -123.9916900738 Total SCF energy: -124.1475884411 Total RSTAR energy: -124.5090740965 Total CC3 energy: -124.5206561072 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3420863 | 9.30864 | 75079.265 | 94.54 | | ^1A1 | 2 | 0.4013007 | 10.91995 | 88075.313 | 90.79 | | ^1A1 | 3 | 0.4261406 | 11.59588 | 93527.053 | 22.97 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3084297 | 8.39280 | 67692.493 | 98.83 | | ^3A1 | 2 | 0.3598304 | 9.79148 | 78973.636 | 99.21 | | ^3A1 | 3 | 0.4701412 | 12.79319 | 103184.071 | 97.55 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2481745 | 6.75317 | 54468.013 | 94.29 | | ^1B1 | 2 | 0.4243332 | 11.54669 | 93130.373 | 90.39 | | ^1B1 | 3 | 0.5861973 | 15.95124 | 128655.434 | 31.86 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1464453 | 3.98498 | 32141.020 | 99.41 | | ^3B1 | 2 | 0.4097886 | 11.15092 | 89938.204 | 98.78 | | ^3B1 | 3 | 0.5787952 | 15.74982 | 127030.861 | 92.53 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2481745 | 6.75317 | 54468.013 | 94.29 | | ^1B2 | 2 | 0.4243332 | 11.54669 | 93130.373 | 90.39 | | ^1B2 | 3 | 0.5861973 | 15.95124 | 128655.434 | 31.86 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1464453 | 3.98498 | 32141.020 | 99.41 | | ^3B2 | 2 | 0.4097886 | 11.15092 | 89938.204 | 98.78 | | ^3B2 | 3 | 0.5787952 | 15.74982 | 127030.861 | 92.53 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4261413 | 11.59590 | 93527.214 | 16.62 | | ^1A2 | 2 | 0.5007774 | 13.62685 | 109907.932 | 91.29 | | ^1A2 | 3 | 0.5097628 | 13.87135 | 111880.002 | 84.10 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4169513 | 11.34582 | 91510.230 | 22.80 | | ^3A2 | 2 | 0.4862342 | 13.23111 | 106716.073 | 97.36 | | ^3A2 | 3 | 0.5076785 | 13.81463 | 111422.540 | 94.90 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1785698039 2 ^1A1 -124.1193554514 3 ^1A1 -124.0945154929 1 ^3A1 -124.2122264137 2 ^3A1 -124.1608257413 3 ^3A1 -124.0505148846 1 ^1B1 -124.2724815768 2 ^1B1 -124.0963228997 3 ^1B1 -123.9344588109 1 ^3B1 -124.3742108442 2 ^3B1 -124.1108674959 3 ^3B1 -123.9418609104 1 ^1B2 -124.2724815768 2 ^1B2 -124.0963228997 3 ^1B2 -123.9344588109 1 ^3B2 -124.3742108442 2 ^3B2 -124.1108674959 3 ^3B2 -123.9418609104 1 ^1A2 -124.0945147622 2 ^1A2 -124.0198787170 3 ^1A2 -124.0108933068 1 ^3A2 -124.1037048141 2 ^3A2 -124.0344218983 3 ^3A2 -124.0129776549 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 27127.782 2753.554 Date and time (Linux) : Wed Oct 9 16:27:35 2019 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 7 hours 32 minutes 9 seconds Total wall time used in DALTON: 45 minutes 54 seconds Date and time (Linux) : Wed Oct 9 16:27:35 2019 Host name : nazare078.cluster