************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 16:22:20 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-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.200 ******************************************************************* *********** 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: 0.18 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.385446 -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 16:22:21 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 -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.22 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 : 0.388 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 16:22:21 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 : 0.44 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 16:22:21 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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4023 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6839 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster MP2 energy : -124.4682160277223062 Iter. 1: Coupled cluster CC2 energy : -124.4680346686439378 Iter. 2: Coupled cluster CC2 energy : -124.4715759536628497 Iter. 3: Coupled cluster CC2 energy : -124.4726154961588946 Iter. 4: Coupled cluster CC2 energy : -124.4725163159539534 Iter. 5: Coupled cluster CC2 energy : -124.4725158563581715 Iter. 6: Coupled cluster CC2 energy : -124.4725230056476306 Iter. 7: Coupled cluster CC2 energy : -124.4725233309873573 Iter. 8: Coupled cluster CC2 energy : -124.4725232165994555 Iter. 9: Coupled cluster CC2 energy : -124.4725232279529763 Iter. 10: Coupled cluster CC2 energy : -124.4725232432813868 Iter. 11: Coupled cluster CC2 energy : -124.4725232452417885 CC2 energy converged to within 0.10D-07 is -124.472523245242 Final 2-norm of the CC vector function: 1.26903197D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1475884411 Total MP2 energy: -124.4682160277 Total CC2 energy: -124.4725232452 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13665 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3456672041 9.4060831008 2 0.4095621400 11.1447527492 3 0.5017463397 13.6532124264 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.126856041096360 @@ 1 2 -124.062961105248746 @@ 1 3 -123.970776905509894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3230 % Double Excitation Contribution : 2.6770 % ||T1||/||T2|| : 6.0296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.959574 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.070616 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.059861 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.037629 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.042044 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.036369 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.036369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.197305 Printed all double excitations greater than 0.032723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6531 % Double Excitation Contribution : 2.3469 % ||T1||/||T2|| : 6.4505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.960682 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.041727 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.080043 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.050241 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.050243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.197639 Printed all double excitations greater than 0.030639 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0696 % Double Excitation Contribution : 4.9304 % ||T1||/||T2|| : 4.3912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.639998 | | 2 2 | 2 1 | 83 | | -0.245829 | | 3 3 | 1 1 | 97 | | -0.639988 | | 3 3 | 2 1 | 98 | | 0.245842 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.066154 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.055156 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.066150 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.055160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.195007 Printed all double excitations greater than 0.044409 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3086165116 8.3978824711 2 0.3551453633 9.6639969314 3 0.4704537704 12.8016982986 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.163906733626533 @@ 1 2 -124.117377881932214 @@ 1 3 -124.002069474870694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4401 % Double Excitation Contribution (+/-): 0.1318 % / 0.4281 % ||T1||/||T2|| : 13.3262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.958993 | | 1 1 | 3 3 | 57 | | -0.247518 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.027767 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.025897 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.015921 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.015921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199439 Printed all double excitations greater than 0.014966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6736 % Double Excitation Contribution (+/-): 0.0539 % / 0.2724 % ||T1||/||T2|| : 17.4759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.982016 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.023252 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.013231 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.016609 | | 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.011960 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.011535 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.011533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.199673 Printed all double excitations greater than 0.011426 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4778 % Double Excitation Contribution (+/-): 0.7255 % / 0.7967 % ||T1||/||T2|| : 8.0433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.637819 | | 2 2 | 2 1 | 83 | | -0.261918 | | 3 3 | 1 1 | 97 | | 0.638052 | | 3 3 | 2 1 | 98 | | -0.262001 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.047279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198472 Printed all double excitations greater than 0.024675 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2512503260 6.8368691546 2 0.4314692527 11.7408756108 3 0.5992526263 16.3064934541 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.221272919207138 @@ 2 2 -124.041053992512417 @@ 2 3 -123.873270618905536 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1928 % Double Excitation Contribution : 2.8072 % ||T1||/||T2|| : 5.8841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.947934 | | 2 1 | 2 3 | 32 | | -0.241945 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.056526 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.033912 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.062546 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.045152 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.036963 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.045152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197173 Printed all double excitations greater than 0.033509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9403 % Double Excitation Contribution : 3.0597 % ||T1||/||T2|| : 5.6288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.247535 | | 2 1 | 2 3 | 32 | | 0.942473 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.062683 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.106320 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.037228 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.043062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196917 Printed all double excitations greater than 0.034984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1328 % Double Excitation Contribution : 5.8672 % ||T1||/||T2|| : 4.0055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.248252 | | 2 1 | 1 2 | 16 | | -0.874388 | | 2 1 | 2 2 | 17 | | 0.307875 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.086654 | | 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | 0.049215 | | 1 1 2 1 | 17 22 1 1 | 62 22 | 1700 | 0.054338 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.077409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.194044 Printed all double excitations greater than 0.048445 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1410992212 3.8395051206 2 0.4100992179 11.1593673833 3 0.5772732868 15.7084052009 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.331424024014098 @@ 2 2 -124.062424027312375 @@ 2 3 -123.895249958454414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7056 % Double Excitation Contribution (+/-): 0.0618 % / 0.2326 % ||T1||/||T2|| : 18.4034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.897464 | | 2 1 | 2 3 | 32 | | -0.431872 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.014209 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.015495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199705 Printed all double excitations greater than 0.010852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4921 % Double Excitation Contribution (+/-): 0.0839 % / 0.4240 % ||T1||/||T2|| : 13.9964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.427605 | | 2 1 | 2 3 | 32 | | 0.893969 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.015293 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.016648 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.024429 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.025092 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | -0.018815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199491 Printed all double excitations greater than 0.014253 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0305 % Double Excitation Contribution (+/-): 0.6277 % / 1.3417 % ||T1||/||T2|| : 7.0551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.902812 | | 2 1 | 2 2 | 17 | | 0.377912 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.037215 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.034868 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.039263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198021 Printed all double excitations greater than 0.028068 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 52 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2512503260 6.8368691546 2 0.4314692527 11.7408756108 3 0.5992526263 16.3064934541 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.221272919207138 @@ 3 2 -124.041053992512431 @@ 3 3 -123.873270618905536 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1928 % Double Excitation Contribution : 2.8072 % ||T1||/||T2|| : 5.8841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.947934 | | 3 1 | 2 3 | 32 | | -0.241945 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.056526 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.033912 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.062546 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.045152 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.036963 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.045152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197173 Printed all double excitations greater than 0.033509 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9403 % Double Excitation Contribution : 3.0597 % ||T1||/||T2|| : 5.6288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.247535 | | 3 1 | 2 3 | 32 | | 0.942473 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.062683 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.106320 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.037228 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.043062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196917 Printed all double excitations greater than 0.034984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1328 % Double Excitation Contribution : 5.8672 % ||T1||/||T2|| : 4.0055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.248252 | | 3 1 | 1 2 | 16 | | -0.874388 | | 3 1 | 2 2 | 17 | | 0.307875 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.077409 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.086654 | | 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | 0.049215 | | 1 1 3 1 | 11 22 1 1 | 62 22 | 1700 | 0.054338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.194044 Printed all double excitations greater than 0.048445 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 52 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1410992212 3.8395051206 2 0.4100992179 11.1593673833 3 0.5772732868 15.7084052009 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.331424024014098 @@ 3 2 -124.062424027312375 @@ 3 3 -123.895249958454428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7056 % Double Excitation Contribution (+/-): 0.0618 % / 0.2326 % ||T1||/||T2|| : 18.4034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.897464 | | 3 1 | 2 3 | 32 | | -0.431872 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.014209 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.015495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199705 Printed all double excitations greater than 0.010852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4921 % Double Excitation Contribution (+/-): 0.0839 % / 0.4240 % ||T1||/||T2|| : 13.9964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.427605 | | 3 1 | 2 3 | 32 | | 0.893969 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.015293 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.016648 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.024429 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.025092 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | -0.018815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199491 Printed all double excitations greater than 0.014253 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0305 % Double Excitation Contribution (+/-): 0.6277 % / 1.3417 % ||T1||/||T2|| : 7.0551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.902812 | | 3 1 | 2 2 | 17 | | 0.377912 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.039263 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.037215 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.034868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198021 Printed all double excitations greater than 0.028068 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5008245452 13.6281291199 2 0.5017459597 13.6532020851 3 0.6225939185 16.9416423237 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.971698700089746 @@ 4 2 -123.970777285545779 @@ 4 3 -123.849929326720925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6598 % Double Excitation Contribution : 5.3402 % ||T1||/||T2|| : 4.2102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.637724 | | 2 3 | 2 1 | 35 | | 0.246480 | | 3 2 | 1 1 | 19 | | 0.637724 | | 3 2 | 2 1 | 20 | | -0.246480 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.060149 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.060149 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.060149 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.060149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.194587 Printed all double excitations greater than 0.046218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0794 % Double Excitation Contribution : 5.9206 % ||T1||/||T2|| : 3.9862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.636657 | | 2 3 | 2 1 | 35 | | -0.244540 | | 3 2 | 1 1 | 19 | | 0.636657 | | 3 2 | 2 1 | 20 | | -0.244540 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.069071 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.062535 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.069071 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.062535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.193989 Printed all double excitations greater than 0.048665 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7621 % Double Excitation Contribution : 6.2379 % ||T1||/||T2|| : 3.8770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.966380 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.184684 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.059914 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.059914 | | 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.060549 | | 2 1 3 1 | 12 2 1 2 | 45 29 | 7473 | 0.067749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.193662 Printed all double excitations greater than 0.049952 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4860346968 13.2256768753 2 0.4999971811 13.6056153976 3 0.6072891807 16.5251792233 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.986488548394874 @@ 4 2 -123.972526064185558 @@ 4 3 -123.865234064515491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3403 % Double Excitation Contribution (+/-): 0.4469 % / 1.2127 % ||T1||/||T2|| : 7.6976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.641556 | | 2 3 | 2 1 | 35 | | -0.254948 | | 3 2 | 1 1 | 19 | | 0.641556 | | 3 2 | 2 1 | 20 | | -0.254948 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.028626 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.028626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198333 Printed all double excitations greater than 0.025765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0938 % Double Excitation Contribution (+/-): 0.4791 % / 1.4271 % ||T1||/||T2|| : 7.1735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.649565 | | 2 3 | 2 1 | 35 | | -0.249789 | | 3 2 | 1 1 | 19 | | -0.649565 | | 3 2 | 2 1 | 20 | | 0.249789 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.033940 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.033940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198085 Printed all double excitations greater than 0.027613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5842 % Double Excitation Contribution (+/-): 0.0652 % / 0.3506 % ||T1||/||T2|| : 15.4756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 13 | | 0.990065 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.021338 | | 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.020570 | | 2 1 3 1 | 12 2 1 2 | 45 29 | (-) 7473 | -0.019582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199584 Printed all double excitations greater than 0.012897 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -124.4725232452417885 Iter. 1: Coupled cluster CCSD energy : -124.4719077617581746 Iter. 2: Coupled cluster CCSD energy : -124.4798369194493830 Iter. 3: Coupled cluster CCSD energy : -124.4806344675509564 Iter. 4: Coupled cluster CCSD energy : -124.4802999359925906 Iter. 5: Coupled cluster CCSD energy : -124.4803474696411314 Iter. 6: Coupled cluster CCSD energy : -124.4803282754375715 Iter. 7: Coupled cluster CCSD energy : -124.4803281892918534 Iter. 8: Coupled cluster CCSD energy : -124.4803283318102558 Iter. 9: Coupled cluster CCSD energy : -124.4803283635058051 Iter. 10: Coupled cluster CCSD energy : -124.4803282783889529 Iter. 11: Coupled cluster CCSD energy : -124.4803282918737608 Iter. 12: Coupled cluster CCSD energy : -124.4803282893402212 CCSD energy converged to within 0.10D-07 is -124.480328289340 Final 2-norm of the CC vector function: 1.80441897D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1475884411 Total RSTAR energy: -124.4725232452 Total CCSD energy: -124.4803282893 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13665 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3476235499 9.4593179774 2 0.4046524129 11.0111522794 3 0.4534595368 12.3392616805 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.132704739416909 @@ 1 2 -124.075675876421769 @@ 1 3 -124.026868752506019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4141 % Double Excitation Contribution : 4.5859 % ||T1||/||T2|| : 4.5614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.951518 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.086960 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.074098 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.077532 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.052646 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.049336 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.049336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.195360 Printed all double excitations greater than 0.042829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7735 % Double Excitation Contribution : 7.2265 % ||T1||/||T2|| : 3.5830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.934871 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.062856 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.108152 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.122991 | | 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.058698 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.122991 | | 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.058698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.192638 Printed all double excitations greater than 0.053764 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.6984 % Double Excitation Contribution : 65.3016 % ||T1||/||T2|| : 0.7289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 58 | | -0.375300 | | 2 2 | 1 1 | 82 | | -0.292290 | | 2 2 | 2 1 | 83 | | 0.120720 | | 3 3 | 1 1 | 97 | | 0.292290 | | 3 3 | 2 1 | 98 | | -0.120720 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.392673 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.389474 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.392673 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.389474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.117811 Printed all double excitations greater than 0.161619 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3132581862 8.5241888618 2 0.3609975856 9.8232440015 3 0.4717989666 12.8383029498 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.167070103132801 @@ 1 2 -124.119330703706922 @@ 1 3 -124.008529322746824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0369 % Double Excitation Contribution (+/-): 0.1552 % / 0.8079 % ||T1||/||T2|| : 10.1408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.959731 | | 1 1 | 3 3 | 57 | | -0.242197 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.036203 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.038037 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.022415 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.022415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199035 Printed all double excitations greater than 0.019627 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3184 % Double Excitation Contribution (+/-): 0.0554 % / 0.6262 % ||T1||/||T2|| : 12.0714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.981953 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.034423 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.025908 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.021856 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.025853 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.025853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.016512 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3049 % Double Excitation Contribution (+/-): 0.6608 % / 1.0343 % ||T1||/||T2|| : 7.6154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.632769 | | 2 2 | 2 1 | 83 | | -0.268531 | | 3 3 | 1 1 | 97 | | 0.632931 | | 3 3 | 2 1 | 98 | | -0.268599 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.036634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198298 Printed all double excitations greater than 0.026039 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2509185627 6.8278414163 2 0.4280985756 11.6491548194 3 0.6045598446 16.4509102093 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.229409726593389 @@ 2 2 -124.052229713775574 @@ 2 3 -123.875768444741226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8741 % Double Excitation Contribution : 5.1259 % ||T1||/||T2|| : 4.3022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.935441 | | 2 1 | 2 3 | 32 | | -0.243555 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.086497 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.101207 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.060843 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.047885 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.060843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.194807 Printed all double excitations greater than 0.045281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7614 % Double Excitation Contribution : 8.2386 % ||T1||/||T2|| : 3.3374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.236849 | | 2 1 | 2 3 | 32 | | 0.916660 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.078448 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.209455 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.063275 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.071132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.191584 Printed all double excitations greater than 0.057406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.7102 % Double Excitation Contribution : 22.2898 % ||T1||/||T2|| : 1.8672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.603587 | | 2 1 | 1 2 | 16 | | -0.583896 | | 2 1 | 2 2 | 17 | | 0.221292 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.323757 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.233818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.176307 Printed all double excitations greater than 0.094424 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1466604692 3.9908343762 2 0.4128953399 11.2354537320 3 0.5863388461 15.9550916172 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.333667820127587 @@ 2 2 -124.067432949458862 @@ 2 3 -123.893989443285761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4931 % Double Excitation Contribution (+/-): 0.0659 % / 0.4411 % ||T1||/||T2|| : 14.0097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.896740 | | 2 1 | 2 3 | 32 | | -0.431018 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024254 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.021215 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.021398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199492 Printed all double excitations greater than 0.014240 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9660 % Double Excitation Contribution (+/-): 0.0993 % / 0.9346 % ||T1||/||T2|| : 9.7834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.424581 | | 2 1 | 2 3 | 32 | | 0.892865 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.021821 | | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.026864 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.042458 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.038881 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | -0.035144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198963 Printed all double excitations greater than 0.020337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9548 % Double Excitation Contribution (+/-): 0.5082 % / 1.5370 % ||T1||/||T2|| : 6.9206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.893234 | | 2 1 | 2 2 | 17 | | 0.391747 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.029644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197944 Printed all double excitations greater than 0.028602 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2509185627 6.8278414163 2 0.4280985756 11.6491548194 3 0.6045598446 16.4509102093 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.229409726593403 @@ 3 2 -124.052229713775574 @@ 3 3 -123.875768444741226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8741 % Double Excitation Contribution : 5.1259 % ||T1||/||T2|| : 4.3022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.935441 | | 3 1 | 2 3 | 32 | | -0.243555 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.086497 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.101207 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.060843 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.047885 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.060843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.194807 Printed all double excitations greater than 0.045281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7614 % Double Excitation Contribution : 8.2386 % ||T1||/||T2|| : 3.3374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.236849 | | 3 1 | 2 3 | 32 | | 0.916660 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.078448 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.209455 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.063275 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.071132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.191584 Printed all double excitations greater than 0.057406 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.7102 % Double Excitation Contribution : 22.2898 % ||T1||/||T2|| : 1.8672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.603587 | | 3 1 | 1 2 | 16 | | -0.583896 | | 3 1 | 2 2 | 17 | | 0.221292 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.323757 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.233818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.176307 Printed all double excitations greater than 0.094424 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1466604692 3.9908343762 2 0.4128953399 11.2354537320 3 0.5863388461 15.9550916172 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.333667820127587 @@ 3 2 -124.067432949458862 @@ 3 3 -123.893989443285776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4931 % Double Excitation Contribution (+/-): 0.0659 % / 0.4411 % ||T1||/||T2|| : 14.0097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.896740 | | 3 1 | 2 3 | 32 | | -0.431018 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024254 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.021215 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.021398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199492 Printed all double excitations greater than 0.014240 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9660 % Double Excitation Contribution (+/-): 0.0993 % / 0.9346 % ||T1||/||T2|| : 9.7834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.424581 | | 3 1 | 2 3 | 32 | | 0.892865 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.021821 | | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.026864 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.042458 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.038881 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | -0.035144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198963 Printed all double excitations greater than 0.020337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9548 % Double Excitation Contribution (+/-): 0.5082 % / 1.5370 % ||T1||/||T2|| : 6.9206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.893234 | | 3 1 | 2 2 | 17 | | 0.391747 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.029644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197944 Printed all double excitations greater than 0.028602 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4534602221 12.3392803286 2 0.5054216243 13.7532220072 3 0.5181438864 14.0994123686 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.026868067200581 @@ 4 2 -123.974906665026197 @@ 4 3 -123.962184402949973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.3409 % Double Excitation Contribution : 73.6591 % ||T1||/||T2|| : 0.5980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.254656 | | 2 3 | 2 1 | 35 | | 0.105198 | | 3 2 | 1 1 | 19 | | -0.254656 | | 3 2 | 2 1 | 20 | | 0.105198 | | 4 1 | 1 3 | 13 | | -0.326999 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.684236 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.339348 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.339348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.102647 Printed all double excitations greater than 0.171650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0195 % Double Excitation Contribution : 5.9805 % ||T1||/||T2|| : 3.9650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.631182 | | 2 3 | 2 1 | 35 | | 0.253734 | | 3 2 | 1 1 | 19 | | 0.631182 | | 3 2 | 2 1 | 20 | | -0.253734 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.051039 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.051039 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.051039 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.051039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.193927 Printed all double excitations greater than 0.048910 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.5540 % Double Excitation Contribution : 20.4460 % ||T1||/||T2|| : 1.9725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.563214 | | 2 3 | 2 1 | 35 | | -0.224053 | | 3 2 | 1 1 | 19 | | 0.563214 | | 3 2 | 2 1 | 20 | | -0.224053 | | 4 1 | 1 3 | 13 | | -0.223010 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.318210 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.151630 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.151630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.178386 Printed all double excitations greater than 0.090435 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4494409502 12.2299103754 2 0.4892424902 13.3129653720 3 0.5172129759 14.0740810058 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.030887339146432 @@ 4 2 -123.991085799165148 @@ 4 3 -123.963115313431970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.8937 % Double Excitation Contribution (+/-): 0.6844 % / 55.4219 % ||T1||/||T2|| : 0.8845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.431367 | | 2 3 | 2 1 | 35 | | -0.175437 | | 3 2 | 1 1 | 19 | | -0.431367 | | 3 2 | 2 1 | 20 | | 0.175437 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.587583 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.298214 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.298214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.132505 Printed all double excitations greater than 0.149808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1926 % Double Excitation Contribution (+/-): 0.4225 % / 1.3848 % ||T1||/||T2|| : 7.3709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.636856 | | 2 3 | 2 1 | 35 | | -0.262721 | | 3 2 | 1 1 | 19 | | 0.636856 | | 3 2 | 2 1 | 20 | | -0.262721 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.009258 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.009258 | | 4 2 2 1 | 2 1 1 3 | 47 31 | (-) 2387 | -0.005780 | | 4 2 2 1 | 3 1 1 3 | 48 31 | (-) 2388 | 0.009861 | | 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | -0.014275 | | 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | 0.007502 | | 4 2 2 1 | 4 2 1 3 | 49 32 | (-) 2467 | 0.008666 | | 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | 0.005838 | | 1 2 3 1 | 25 1 1 1 | 76 1 | (-) 76 | -0.005620 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (+) 2413 | 0.005615 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | 0.014828 | | 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | -0.008725 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (+) 3541 | 0.005615 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | -0.014828 | | 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | 0.008725 | | 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | -0.005838 | | 3 1 1 2 | 1 4 1 1 | 1 49 | (-) 3745 | 0.005620 | | 3 1 1 2 | 1 8 3 1 | 31 53 | (-) 4087 | 0.005780 | | 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | -0.007502 | | 3 1 1 2 | 1 9 3 1 | 31 54 | (-) 4165 | -0.009861 | | 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.014275 | | 3 1 1 2 | 2 10 3 1 | 32 55 | (-) 4244 | 0.008666 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.008035 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.010839 | | 4 1 1 1 | 4 16 3 2 | 16 43 | (-) 8116 | 0.005899 | | 4 1 1 1 | 5 16 3 2 | 17 43 | (+) 8117 | -0.010453 | | 4 1 1 1 | 5 16 3 2 | 17 43 | (-) 8117 | 0.012487 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.024742 | | 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | -0.012429 | | 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.015510 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | -0.011809 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | 0.014617 | | 4 1 1 1 | 5 19 1 2 | 5 46 | (+) 8249 | 0.005472 | | 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.011711 | | 4 1 1 1 | 6 19 1 2 | 6 46 | (+) 8250 | 0.009564 | | 4 1 1 1 | 6 19 1 2 | 6 46 | (-) 8250 | -0.006815 | | 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | -0.006010 | | 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | 0.008809 | | 4 1 1 1 | 4 23 3 3 | 16 77 | (-) 9748 | 0.005587 | | 4 1 1 1 | 1 24 1 3 | 1 78 | (-) 9781 | 0.005899 | | 4 1 1 1 | 2 24 1 3 | 2 78 | (+) 9782 | -0.010453 | | 4 1 1 1 | 2 24 1 3 | 2 78 | (-) 9782 | 0.012487 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.019617 | | 4 1 1 1 | 2 25 1 3 | 2 79 | (-) 9830 | -0.010640 | | 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.012560 | | 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.012309 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.024742 | | 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | -0.012429 | | 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.015510 | | 4 1 1 1 | 5 26 3 3 | 17 80 | (-) 9893 | -0.006856 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | -0.008489 | | 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | 0.007286 | | 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | -0.005410 | | 3 1 2 1 | 4 3 1 2 | 22 30 | (-) 7498 | 0.006619 | | 3 1 2 1 | 13 15 1 2 | 31 42 | (-) 8083 | 0.005587 | | 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.016783 | | 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | -0.005475 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.019617 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (-) 8180 | -0.010640 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.009448 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.012560 | | 3 1 2 1 | 14 18 1 2 | 32 45 | (-) 8228 | -0.006856 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | -0.009931 | | 3 1 2 1 | 14 19 1 2 | 32 46 | (-) 8276 | 0.006703 | | 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | -0.006269 | | 3 1 2 1 | 3 23 1 3 | 21 77 | (-) 9753 | 0.008695 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.018291 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.018336 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | -0.018558 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | 0.012830 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | -0.010657 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | -0.006746 | | 3 1 2 1 | 9 24 1 3 | 27 78 | (+) 9807 | 0.007368 | | 3 1 2 1 | 9 24 1 3 | 27 78 | (-) 9807 | -0.007673 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | -0.005671 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.007872 | | 3 1 2 1 | 11 24 1 3 | 29 78 | (+) 9809 | -0.006787 | | 3 1 2 1 | 11 24 1 3 | 29 78 | (-) 9809 | 0.006341 | | 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.016783 | | 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | -0.005475 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | -0.009931 | | 3 1 2 1 | 14 27 1 3 | 32 81 | (-) 9956 | 0.006703 | | 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | -0.006269 | | 2 1 3 1 | 4 3 1 2 | 37 30 | (-) 7513 | 0.006619 | | 2 1 3 1 | 3 15 1 2 | 36 42 | (-) 8088 | 0.008695 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.018291 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.018336 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | -0.018558 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | 0.012830 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.010657 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | -0.006746 | | 2 1 3 1 | 9 16 1 2 | 42 43 | (+) 8142 | 0.007368 | | 2 1 3 1 | 9 16 1 2 | 42 43 | (-) 8142 | -0.007673 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.005671 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.007872 | | 2 1 3 1 | 11 16 1 2 | 44 43 | (+) 8144 | -0.006787 | | 2 1 3 1 | 11 16 1 2 | 44 43 | (-) 8144 | 0.006341 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.010287 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.012309 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | -0.008489 | | 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | 0.007286 | | 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | -0.005410 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.008035 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.010839 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | -0.011809 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | 0.014617 | | 2 1 3 1 | 5 26 1 3 | 38 80 | (+) 9914 | 0.005472 | | 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.011711 | | 2 1 3 1 | 6 26 1 3 | 39 80 | (+) 9915 | 0.009564 | | 2 1 3 1 | 6 26 1 3 | 39 80 | (-) 9915 | -0.006815 | | 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | 0.006010 | | 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | 0.008809 | | 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.009448 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.010287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198184 Printed all double excitations greater than 0.005378 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2411 % Double Excitation Contribution (+/-): 0.4204 % / 7.3385 % ||T1||/||T2|| : 3.4480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.624662 | | 2 3 | 2 1 | 35 | | -0.250864 | | 3 2 | 1 1 | 19 | | -0.624662 | | 3 2 | 2 1 | 20 | | 0.250864 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.193584 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.094891 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.094891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.192084 Printed all double excitations greater than 0.055709 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -124.4803282893402212 Iter. 1: Coupled cluster CC3 energy : -124.4912831446986132 Iter. 2: Coupled cluster CC3 energy : -124.4909925888352973 Iter. 3: Coupled cluster CC3 energy : -124.4914602131506314 Iter. 4: Coupled cluster CC3 energy : -124.4915785501290060 Iter. 5: Coupled cluster CC3 energy : -124.4915639175943056 Iter. 6: Coupled cluster CC3 energy : -124.4915635733892572 Iter. 7: Coupled cluster CC3 energy : -124.4915642424860067 Iter. 8: Coupled cluster CC3 energy : -124.4915640339498282 Iter. 9: Coupled cluster CC3 energy : -124.4915640450937389 Iter. 10: Coupled cluster CC3 energy : -124.4915640388579874 CC3 energy converged to within 0.10D-07 is -124.491564038858 Final 2-norm of the CC vector function: 3.18510525D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1475884411 Total RSTAR energy: -124.4803282893 Total CC3 energy: -124.4915640389 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 13665 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.453460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3416716786 9.2973593206 2 0.4011134707 10.9148527620 3 0.4268254122 11.6145102817 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.149892360237445 @@ 1 2 -124.090450568196189 @@ 1 3 -124.064738626668543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4781 % Double Excitation Contribution : 5.5219 % ||T1||/||T2|| : 4.1364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.948104 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.095406 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.076665 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.079168 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.055571 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.060625 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.060625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.194400 Printed all double excitations greater than 0.046997 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7586 % Double Excitation Contribution : 9.2414 % ||T1||/||T2|| : 3.1338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.927540 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.063790 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.110924 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.145749 | | 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.061997 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.145749 | | 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.061997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.190535 Printed all double excitations greater than 0.060799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.3052 % Double Excitation Contribution : 76.6948 % ||T1||/||T2|| : 0.5512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 58 | | -0.346836 | | 2 2 | 1 1 | 82 | | -0.213778 | | 3 3 | 1 1 | 97 | | 0.213778 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.431560 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.420252 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.431560 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.420252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.096551 Printed all double excitations greater than 0.175151 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= 0.426825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341778 9.300260 2 0.401170 10.916390 3 0.427084 11.621551 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= 0.427084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341777 9.300238 2 0.401170 10.916378 3 0.427082 11.621495 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 -124.064481938676380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4886 % Double Excitation Contribution : 5.5114 % ||T1||/||T2|| : 4.1405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.948136 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.095298 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.076624 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.079162 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.055543 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.060511 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.060511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.194410 Printed all double excitations greater than 0.046953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7704 % Double Excitation Contribution : 9.2296 % ||T1||/||T2|| : 3.1360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.927548 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.063763 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.110878 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.145655 | | 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.061984 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.145655 | | 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.061984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.190547 Printed all double excitations greater than 0.060761 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.3559 % Double Excitation Contribution : 76.6441 % ||T1||/||T2|| : 0.5520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 4 3 | 58 | | -0.347212 | | 2 2 | 1 1 | 82 | | -0.214011 | | 3 3 | 1 1 | 97 | | 0.214011 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.431323 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.420215 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.431323 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.420215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.096656 Printed all double excitations greater than 0.175093 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= 0.401170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341878 9.302964 2 0.401224 10.917847 Converged root to diff. -0.000054 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.090340525368831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4988 % Double Excitation Contribution : 5.5012 % ||T1||/||T2|| : 4.1446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.948166 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.095209 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.076587 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.079154 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.055519 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.060391 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.060391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.194421 Printed all double excitations greater than 0.046909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7956 % Double Excitation Contribution : 9.2044 % ||T1||/||T2|| : 3.1408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.927635 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.063757 | | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.110853 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.145404 | | 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.061956 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.145404 | | 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.061956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.190573 Printed all double excitations greater than 0.060678 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.341878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342096 9.308913 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.342096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342096 9.308896 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 -124.149468385888071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5208 % Double Excitation Contribution : 5.4792 % ||T1||/||T2|| : 4.1534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.948256 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.095031 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.076526 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.079136 | | 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.055471 | | 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.060125 | | 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.060125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.194444 Printed all double excitations greater than 0.046816 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.471799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3077812733 8.3751544793 2 0.3595724942 9.7844652900 3 0.4703681374 12.7993681069 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.183782765598806 @@ 1 2 -124.131991544695083 @@ 1 3 -124.021195901460047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8106 % Double Excitation Contribution (+/-): 0.2024 % / 0.9870 % ||T1||/||T2|| : 9.1147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.960577 | | 1 1 | 3 3 | 57 | | -0.236325 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.038065 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.039537 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.027509 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.027509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198807 Printed all double excitations greater than 0.021812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2032 % Double Excitation Contribution (+/-): 0.0715 % / 0.7253 % ||T1||/||T2|| : 11.1581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.982550 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.036160 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.026217 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.022560 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.028070 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.028070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199202 Printed all double excitations greater than 0.017853 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5430 % Double Excitation Contribution (+/-): 1.0644 % / 1.3926 % ||T1||/||T2|| : 6.3007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.629325 | | 2 2 | 2 1 | 83 | | -0.269924 | | 3 3 | 1 1 | 97 | | 0.629444 | | 3 3 | 2 1 | 98 | | -0.269975 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.052578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197528 Printed all double excitations greater than 0.031350 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= 0.470368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.307785 8.375253 2 0.359574 9.784500 3 0.470363 12.799231 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 -124.021200939716365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8106 % Double Excitation Contribution (+/-): 0.2024 % / 0.9870 % ||T1||/||T2|| : 9.1147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.960577 | | 1 1 | 3 3 | 57 | | -0.236325 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.038065 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.039537 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.027509 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.027509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198807 Printed all double excitations greater than 0.021812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2032 % Double Excitation Contribution (+/-): 0.0715 % / 0.7253 % ||T1||/||T2|| : 11.1581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.982549 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.036160 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.026217 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.022560 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.028070 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.028070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199202 Printed all double excitations greater than 0.017853 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5430 % Double Excitation Contribution (+/-): 1.0644 % / 1.3926 % ||T1||/||T2|| : 6.3007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.629325 | | 2 2 | 2 1 | 83 | | -0.269924 | | 3 3 | 1 1 | 97 | | 0.629444 | | 3 3 | 2 1 | 98 | | -0.269975 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.052578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.197528 Printed all double excitations greater than 0.031350 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= 0.359574 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308177 8.385913 2 0.359727 9.788682 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= 0.359727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308176 8.385903 2 0.359727 9.788679 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 -124.131836706869237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8207 % Double Excitation Contribution (+/-): 0.2003 % / 0.9790 % ||T1||/||T2|| : 9.1542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.960537 | | 1 1 | 3 3 | 57 | | -0.236603 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.037966 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.039496 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.027286 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.027286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198817 Printed all double excitations greater than 0.021719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2076 % Double Excitation Contribution (+/-): 0.0709 % / 0.7215 % ||T1||/||T2|| : 11.1894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.982519 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.036090 | | 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.026208 | | 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.022529 | | 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.028018 | | 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.028018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199206 Printed all double excitations greater than 0.017803 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.308176 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308342 8.390417 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.308342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308342 8.390407 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 -124.183222258234920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8242 % Double Excitation Contribution (+/-): 0.1995 % / 0.9763 % ||T1||/||T2|| : 9.1679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.960543 | | 1 1 | 3 3 | 57 | | -0.236640 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.037925 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.039466 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.027219 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.027219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198821 Printed all double excitations greater than 0.021687 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.604560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2480979823 6.7510895180 2 0.4246393890 11.5550255641 3 0.5863845705 15.9563358427 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.243466056559171 @@ 2 2 -124.066924649880633 @@ 2 3 -123.905179468356579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1642 % Double Excitation Contribution : 5.8358 % ||T1||/||T2|| : 4.0169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.934128 | | 2 1 | 2 3 | 32 | | -0.234987 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.095509 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.105826 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.062330 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.048654 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.062330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.194076 Printed all double excitations greater than 0.048315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2480 % Double Excitation Contribution : 9.7520 % ||T1||/||T2|| : 3.0421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.226425 | | 2 1 | 2 3 | 32 | | 0.911150 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.088102 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.228816 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.066032 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.066087 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.073674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.189998 Printed all double excitations greater than 0.062456 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.3954 % Double Excitation Contribution : 67.6046 % ||T1||/||T2|| : 0.6922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.420117 | | 2 1 | 1 2 | 16 | | -0.306134 | | 2 1 | 2 2 | 17 | | 0.126929 | | 2 1 | 3 3 | 33 | | 0.167569 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.627893 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.426162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.113834 Printed all double excitations greater than 0.164444 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= 0.586385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248148 6.752445 2 0.424686 11.556284 3 0.586596 15.962082 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= 0.586596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248147 6.752431 2 0.424685 11.556272 3 0.586594 15.962033 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.904970084158322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1687 % Double Excitation Contribution : 5.8313 % ||T1||/||T2|| : 4.0186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.934133 | | 2 1 | 2 3 | 32 | | -0.235041 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.095440 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.105807 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.062318 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.048645 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.062318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.194081 Printed all double excitations greater than 0.048296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2560 % Double Excitation Contribution : 9.7440 % ||T1||/||T2|| : 3.0435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.226495 | | 2 1 | 2 3 | 32 | | 0.911177 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.088012 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.228735 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.066021 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.066086 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.073660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.190006 Printed all double excitations greater than 0.062431 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.7164 % Double Excitation Contribution : 67.2836 % ||T1||/||T2|| : 0.6973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.422157 | | 2 1 | 1 2 | 16 | | -0.308332 | | 2 1 | 2 2 | 17 | | 0.127767 | | 2 1 | 3 3 | 33 | | 0.167227 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.626161 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.425262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.114396 Printed all double excitations greater than 0.164053 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= 0.424685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248561 6.763676 2 0.425067 11.566669 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= 0.425067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248560 6.763653 2 0.425067 11.566649 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 -124.066497509104138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2123 % Double Excitation Contribution : 5.7877 % ||T1||/||T2|| : 4.0346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.934219 | | 2 1 | 2 3 | 32 | | -0.235572 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094900 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.105612 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.062224 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.048570 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.062224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.194126 Printed all double excitations greater than 0.048115 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3511 % Double Excitation Contribution : 9.6489 % ||T1||/||T2|| : 3.0600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.227148 | | 2 1 | 2 3 | 32 | | 0.911514 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.087278 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.227610 | | 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.065896 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.065617 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.073559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.190106 Printed all double excitations greater than 0.062125 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.248560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248953 6.774353 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.248953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248952 6.774333 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 -124.242611888081584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2532 % Double Excitation Contribution : 5.7468 % ||T1||/||T2|| : 4.0498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.934330 | | 2 1 | 2 3 | 32 | | -0.235948 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094395 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.105433 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.062133 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.048467 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.062133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.194168 Printed all double excitations greater than 0.047945 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.586339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1463488590 3.9823550323 2 0.4096907208 11.1482516113 3 0.5792079736 15.7610507078 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.345215179808136 @@ 2 2 -124.081873318043293 @@ 2 3 -123.912356065233610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3970 % Double Excitation Contribution (+/-): 0.0802 % / 0.5229 % ||T1||/||T2|| : 12.8386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.899124 | | 2 1 | 2 3 | 32 | | -0.425237 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027176 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.021884 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.022737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199396 Printed all double excitations greater than 0.015531 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 : 98.7633 % Double Excitation Contribution (+/-): 0.1336 % / 1.1031 % ||T1||/||T2|| : 8.9364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.417412 | | 2 1 | 2 3 | 32 | | 0.895267 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.034529 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.045785 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.039664 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | -0.036129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198759 Printed all double excitations greater than 0.022242 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3452 % Double Excitation Contribution (+/-): 0.7373 % / 7.9175 % ||T1||/||T2|| : 3.2487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.222587 | | 2 1 | 1 2 | 16 | | -0.835280 | | 2 1 | 2 2 | 17 | | 0.376506 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.188288 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.115377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.191149 Printed all double excitations greater than 0.058838 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= 0.579208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146357 3.982577 2 0.409702 11.148552 3 0.579235 15.761798 Converged root to diff. -0.000027 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.912328590239170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3970 % Double Excitation Contribution (+/-): 0.0802 % / 0.5229 % ||T1||/||T2|| : 12.8387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.899117 | | 2 1 | 2 3 | 32 | | -0.425251 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027176 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.021884 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.022737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199396 Printed all double excitations greater than 0.015531 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7633 % Double Excitation Contribution (+/-): 0.1336 % / 1.1032 % ||T1||/||T2|| : 8.9364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.417428 | | 2 1 | 2 3 | 32 | | 0.895259 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.034529 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.045786 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.039664 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | -0.036129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198759 Printed all double excitations greater than 0.022242 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3516 % Double Excitation Contribution (+/-): 0.7363 % / 7.9121 % ||T1||/||T2|| : 3.2501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.222589 | | 2 1 | 1 2 | 16 | | -0.835318 | | 2 1 | 2 2 | 17 | | 0.376515 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.188236 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.115355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.191156 Printed all double excitations greater than 0.058816 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= 0.409702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146610 3.989461 2 0.410109 11.159634 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= 0.410109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146610 3.989450 2 0.410108 11.159619 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 -124.081455579270013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4024 % Double Excitation Contribution (+/-): 0.0793 % / 0.5182 % ||T1||/||T2|| : 12.8975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.898951 | | 2 1 | 2 3 | 32 | | -0.425643 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027034 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.021829 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.022697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199402 Printed all double excitations greater than 0.015460 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7778 % Double Excitation Contribution (+/-): 0.1310 % / 1.0912 % ||T1||/||T2|| : 8.9901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.418039 | | 2 1 | 2 3 | 32 | | 0.895046 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.034004 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.045618 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.039615 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | -0.036096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198774 Printed all double excitations greater than 0.022110 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.146610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146939 3.998427 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.146939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146939 3.998420 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 -124.344624808775961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4097 % Double Excitation Contribution (+/-): 0.0783 % / 0.5120 % ||T1||/||T2|| : 12.9769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.898747 | | 2 1 | 2 3 | 32 | | -0.426130 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026845 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.021767 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.022633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199409 Printed all double excitations greater than 0.015366 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.604560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2480979823 6.7510895180 2 0.4246393890 11.5550255641 3 0.5863845705 15.9563358427 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.243466056559157 @@ 3 2 -124.066924649880633 @@ 3 3 -123.905179468356565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1642 % Double Excitation Contribution : 5.8358 % ||T1||/||T2|| : 4.0169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.934128 | | 3 1 | 2 3 | 32 | | -0.234987 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.095509 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.105826 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.062330 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.048654 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.062330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.194076 Printed all double excitations greater than 0.048315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2480 % Double Excitation Contribution : 9.7520 % ||T1||/||T2|| : 3.0421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.226425 | | 3 1 | 2 3 | 32 | | 0.911150 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.088102 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.228816 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.066032 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.066087 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.073674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.189998 Printed all double excitations greater than 0.062456 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.3954 % Double Excitation Contribution : 67.6046 % ||T1||/||T2|| : 0.6922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.420117 | | 3 1 | 1 2 | 16 | | -0.306134 | | 3 1 | 2 2 | 17 | | 0.126929 | | 3 1 | 3 3 | 33 | | 0.167569 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.627893 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.426162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.113834 Printed all double excitations greater than 0.164444 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= 0.586385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248148 6.752445 2 0.424686 11.556284 3 0.586596 15.962082 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= 0.586596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248147 6.752431 2 0.424685 11.556272 3 0.586594 15.962033 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.904970084158322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1687 % Double Excitation Contribution : 5.8313 % ||T1||/||T2|| : 4.0186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.934133 | | 3 1 | 2 3 | 32 | | -0.235041 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.095440 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.105807 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.062318 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.048645 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.062318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.194081 Printed all double excitations greater than 0.048296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2560 % Double Excitation Contribution : 9.7440 % ||T1||/||T2|| : 3.0435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.226495 | | 3 1 | 2 3 | 32 | | 0.911177 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.088012 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.228735 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.066021 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.066086 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.073660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.190006 Printed all double excitations greater than 0.062431 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.7164 % Double Excitation Contribution : 67.2836 % ||T1||/||T2|| : 0.6973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | -0.422157 | | 3 1 | 1 2 | 16 | | -0.308332 | | 3 1 | 2 2 | 17 | | 0.127767 | | 3 1 | 3 3 | 33 | | 0.167227 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.626161 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.425262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.114396 Printed all double excitations greater than 0.164053 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= 0.424685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248561 6.763676 2 0.425067 11.566669 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= 0.425067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248560 6.763653 2 0.425067 11.566649 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 -124.066497509104138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2123 % Double Excitation Contribution : 5.7877 % ||T1||/||T2|| : 4.0346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.934219 | | 3 1 | 2 3 | 32 | | -0.235572 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094900 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.105612 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.062224 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.048570 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.062224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.194126 Printed all double excitations greater than 0.048115 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3511 % Double Excitation Contribution : 9.6489 % ||T1||/||T2|| : 3.0600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.227148 | | 3 1 | 2 3 | 32 | | 0.911514 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.087278 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.227610 | | 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.065896 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.065617 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.073559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.190106 Printed all double excitations greater than 0.062125 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.248560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248953 6.774353 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.248953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248952 6.774333 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 -124.242611888081584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2532 % Double Excitation Contribution : 5.7468 % ||T1||/||T2|| : 4.0498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.934330 | | 3 1 | 2 3 | 32 | | -0.235948 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094395 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.105433 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.062133 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.048467 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.062133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.194168 Printed all double excitations greater than 0.047945 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.586339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1463488590 3.9823550323 2 0.4096907208 11.1482516113 3 0.5792079736 15.7610507078 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.345215179808136 @@ 3 2 -124.081873318043307 @@ 3 3 -123.912356065233610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3970 % Double Excitation Contribution (+/-): 0.0802 % / 0.5229 % ||T1||/||T2|| : 12.8386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.899124 | | 3 1 | 2 3 | 32 | | -0.425237 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027176 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.021884 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.022737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199396 Printed all double excitations greater than 0.015531 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 : 98.7633 % Double Excitation Contribution (+/-): 0.1336 % / 1.1031 % ||T1||/||T2|| : 8.9364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.417412 | | 3 1 | 2 3 | 32 | | 0.895267 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.034529 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.045785 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.039664 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | -0.036129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198759 Printed all double excitations greater than 0.022242 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3452 % Double Excitation Contribution (+/-): 0.7373 % / 7.9175 % ||T1||/||T2|| : 3.2487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.222587 | | 3 1 | 1 2 | 16 | | -0.835280 | | 3 1 | 2 2 | 17 | | 0.376506 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.188288 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.115377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.191149 Printed all double excitations greater than 0.058838 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= 0.579208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146357 3.982577 2 0.409702 11.148552 3 0.579235 15.761798 Converged root to diff. -0.000027 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.912328590239170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3970 % Double Excitation Contribution (+/-): 0.0802 % / 0.5229 % ||T1||/||T2|| : 12.8387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.899117 | | 3 1 | 2 3 | 32 | | -0.425251 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027176 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.021884 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.022737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199396 Printed all double excitations greater than 0.015531 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7633 % Double Excitation Contribution (+/-): 0.1336 % / 1.1032 % ||T1||/||T2|| : 8.9364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.417428 | | 3 1 | 2 3 | 32 | | 0.895259 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.034529 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.045786 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.039664 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | -0.036129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198759 Printed all double excitations greater than 0.022242 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3516 % Double Excitation Contribution (+/-): 0.7363 % / 7.9121 % ||T1||/||T2|| : 3.2501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 52 | | 0.222589 | | 3 1 | 1 2 | 16 | | -0.835318 | | 3 1 | 2 2 | 17 | | 0.376515 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.188236 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.115355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.191156 Printed all double excitations greater than 0.058816 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= 0.409702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146610 3.989461 2 0.410109 11.159634 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= 0.410109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146610 3.989450 2 0.410108 11.159619 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 -124.081455579270013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4024 % Double Excitation Contribution (+/-): 0.0793 % / 0.5182 % ||T1||/||T2|| : 12.8975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.898951 | | 3 1 | 2 3 | 32 | | -0.425643 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027034 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.021829 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.022697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199402 Printed all double excitations greater than 0.015460 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7778 % Double Excitation Contribution (+/-): 0.1310 % / 1.0912 % ||T1||/||T2|| : 8.9901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.418039 | | 3 1 | 2 3 | 32 | | 0.895046 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.034004 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.045618 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.039615 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | -0.036096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198774 Printed all double excitations greater than 0.022110 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.146610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146939 3.998427 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.146939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146939 3.998420 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 -124.344624808775947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4097 % Double Excitation Contribution (+/-): 0.0783 % / 0.5120 % ||T1||/||T2|| : 12.9769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.898747 | | 3 1 | 2 3 | 32 | | -0.426130 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026845 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.021767 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.022633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199409 Printed all double excitations greater than 0.015366 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.518144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4261806245 11.5969647166 2 0.5009236641 13.6308262842 3 0.5100201219 13.8783534921 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.065383414340076 @@ 4 2 -123.990640374740806 @@ 4 3 -123.981543916947402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.7222 % Double Excitation Contribution : 83.2778 % ||T1||/||T2|| : 0.4481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.180856 | | 3 2 | 1 1 | 19 | | -0.180856 | | 4 1 | 1 3 | 13 | | -0.294081 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.734803 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.357492 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.357492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.081786 Printed all double excitations greater than 0.182513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2567 % Double Excitation Contribution : 8.7433 % ||T1||/||T2|| : 3.2307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.619987 | | 2 3 | 2 1 | 35 | | 0.254748 | | 3 2 | 1 1 | 19 | | 0.619987 | | 3 2 | 2 1 | 20 | | -0.254748 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.068658 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.068658 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.068658 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.068658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.191057 Printed all double excitations greater than 0.059138 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9523 % Double Excitation Contribution : 16.0477 % ||T1||/||T2|| : 2.2872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.588500 | | 2 3 | 2 1 | 35 | | -0.240613 | | 3 2 | 1 1 | 19 | | 0.588500 | | 3 2 | 2 1 | 20 | | -0.240613 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.227342 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.104201 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.104201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.183251 Printed all double excitations greater than 0.080119 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= 0.510020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.426264 11.599232 2 0.500945 13.631398 3 0.510042 13.878958 Converged root to diff. -0.000022 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.981521696849512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.7354 % Double Excitation Contribution : 83.2646 % ||T1||/||T2|| : 0.4483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.180966 | | 3 2 | 1 1 | 19 | | -0.180966 | | 4 1 | 1 3 | 13 | | -0.294146 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.734733 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.357478 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.357478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.081818 Printed all double excitations greater than 0.182499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2658 % Double Excitation Contribution : 8.7342 % ||T1||/||T2|| : 3.2325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.620023 | | 2 3 | 2 1 | 35 | | 0.254752 | | 3 2 | 1 1 | 19 | | 0.620023 | | 3 2 | 2 1 | 20 | | -0.254752 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.068593 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.068593 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.068593 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.068593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.191066 Printed all double excitations greater than 0.059107 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9511 % Double Excitation Contribution : 16.0489 % ||T1||/||T2|| : 2.2871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.588491 | | 2 3 | 2 1 | 35 | | -0.240605 | | 3 2 | 1 1 | 19 | | 0.588491 | | 3 2 | 2 1 | 20 | | -0.240605 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.227489 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.104281 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.104281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.183250 Printed all double excitations greater than 0.080122 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= 0.500945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.426356 11.601732 2 0.500964 13.631926 Converged root to diff. -0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.990599956837585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.7524 % Double Excitation Contribution : 83.2476 % ||T1||/||T2|| : 0.4486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.181034 | | 3 2 | 1 1 | 19 | | -0.181034 | | 4 1 | 1 3 | 13 | | -0.294335 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.734633 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.357476 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.357476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.081859 Printed all double excitations greater than 0.182480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2774 % Double Excitation Contribution : 8.7226 % ||T1||/||T2|| : 3.2349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.620067 | | 2 3 | 2 1 | 35 | | 0.254757 | | 3 2 | 1 1 | 19 | | 0.620067 | | 3 2 | 2 1 | 20 | | -0.254757 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.068510 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.068510 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.068510 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.068510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.191078 Printed all double excitations greater than 0.059068 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.426356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427088 11.621667 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.427088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427082 11.621480 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 -124.064482493992614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9082 % Double Excitation Contribution : 83.0918 % ||T1||/||T2|| : 0.4511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | -0.182145 | | 3 2 | 1 1 | 19 | | -0.182145 | | 4 1 | 1 3 | 13 | | -0.295340 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.733680 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.357400 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.357400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.082239 Printed all double excitations greater than 0.182309 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.517213 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4170962222 11.3497655550 2 0.4863875010 13.2352771645 3 0.5079873784 13.8230397288 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.074467816650952 @@ 4 2 -124.005176537861402 @@ 4 3 -123.983576660409867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.9874 % Double Excitation Contribution (+/-): 1.1329 % / 75.8798 % ||T1||/||T2|| : 0.5463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.311825 | | 2 3 | 2 1 | 35 | | -0.127912 | | 3 2 | 1 1 | 19 | | -0.311825 | | 3 2 | 2 1 | 20 | | 0.127912 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.690974 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.346678 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.346678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.095890 Printed all double excitations greater than 0.175514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3412 % Double Excitation Contribution (+/-): 0.6060 % / 2.0528 % ||T1||/||T2|| : 6.0507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.632308 | | 2 3 | 2 1 | 35 | | -0.264846 | | 3 2 | 1 1 | 19 | | 0.632308 | | 3 2 | 2 1 | 20 | | -0.264846 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.033789 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.033789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.197323 Printed all double excitations greater than 0.032612 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8155 % Double Excitation Contribution (+/-): 0.6194 % / 4.5651 % ||T1||/||T2|| : 4.2765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.631639 | | 2 3 | 2 1 | 35 | | -0.259199 | | 3 2 | 1 1 | 19 | | -0.631639 | | 3 2 | 2 1 | 20 | | 0.259199 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.118241 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.056649 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.056649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.194746 Printed all double excitations greater than 0.045539 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= 0.507987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417206 11.352743 2 0.486400 13.235609 3 0.508010 13.823653 Converged root to diff. -0.000023 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.983554116389769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.0243 % Double Excitation Contribution (+/-): 1.1320 % / 75.8437 % ||T1||/||T2|| : 0.5469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.312072 | | 2 3 | 2 1 | 35 | | -0.128024 | | 3 2 | 1 1 | 19 | | -0.312072 | | 3 2 | 2 1 | 20 | | 0.128024 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.690793 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.346618 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.346618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.095967 Printed all double excitations greater than 0.175472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3443 % Double Excitation Contribution (+/-): 0.6055 % / 2.0502 % ||T1||/||T2|| : 6.0543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.632323 | | 2 3 | 2 1 | 35 | | -0.264845 | | 3 2 | 1 1 | 19 | | 0.632323 | | 3 2 | 2 1 | 20 | | -0.264845 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.033748 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.033748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.197326 Printed all double excitations greater than 0.032593 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8145 % Double Excitation Contribution (+/-): 0.6188 % / 4.5667 % ||T1||/||T2|| : 4.2760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.631640 | | 2 3 | 2 1 | 35 | | -0.259195 | | 3 2 | 1 1 | 19 | | -0.631640 | | 3 2 | 2 1 | 20 | | 0.259195 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.118361 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.056712 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.056712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.194745 Printed all double excitations greater than 0.045543 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= 0.486400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417452 11.359443 2 0.486427 13.236342 Converged root to diff. -0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.005137410507018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.0999 % Double Excitation Contribution (+/-): 1.1266 % / 75.7735 % ||T1||/||T2|| : 0.5481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.312578 | | 2 3 | 2 1 | 35 | | -0.128250 | | 3 2 | 1 1 | 19 | | -0.312578 | | 3 2 | 2 1 | 20 | | 0.128250 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.690426 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.346540 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.346540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.096125 Printed all double excitations greater than 0.175385 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3532 % Double Excitation Contribution (+/-): 0.6039 % / 2.0430 % ||T1||/||T2|| : 6.0647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.632358 | | 2 3 | 2 1 | 35 | | -0.264840 | | 3 2 | 1 1 | 19 | | 0.632358 | | 3 2 | 2 1 | 20 | | -0.264840 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.033643 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.033643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.197335 Printed all double excitations greater than 0.032538 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.417452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418233 11.380709 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.418233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418227 11.380536 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.073337020592405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.4027 % Double Excitation Contribution (+/-): 1.1140 % / 75.4833 % ||T1||/||T2|| : 0.5527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.314606 | | 2 3 | 2 1 | 35 | | -0.129125 | | 3 2 | 1 1 | 19 | | -0.314606 | | 3 2 | 2 1 | 20 | | 0.129125 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.688957 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.346081 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.346081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.096753 Printed all double excitations greater than 0.175040 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.1475884411 Total MP2 energy: -124.4682160277 Total CC2 energy: -124.4725232452 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3456672 | 9.40608 | 75865.182 | 97.32 | | ^1A1 | 2 | 0.4095621 | 11.14475 | 89888.499 | 97.65 | | ^1A1 | 3 | 0.5017463 | 13.65321 | 110120.592 | 95.07 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3086165 | 8.39788 | 67733.494 | 99.44 | | ^3A1 | 2 | 0.3551454 | 9.66400 | 77945.397 | 99.67 | | ^3A1 | 3 | 0.4704538 | 12.80170 | 103252.667 | 98.48 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2512503 | 6.83687 | 55143.072 | 97.19 | | ^1B1 | 2 | 0.4314693 | 11.74088 | 94696.554 | 96.94 | | ^1B1 | 3 | 0.5992526 | 16.30649 | 131520.748 | 94.13 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1410992 | 3.83951 | 30967.699 | 99.71 | | ^3B1 | 2 | 0.4100992 | 11.15937 | 90006.374 | 99.49 | | ^3B1 | 3 | 0.5772733 | 15.70841 | 126696.841 | 98.03 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2512503 | 6.83687 | 55143.072 | 97.19 | | ^1B2 | 2 | 0.4314693 | 11.74088 | 94696.554 | 96.94 | | ^1B2 | 3 | 0.5992526 | 16.30649 | 131520.748 | 94.13 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1410992 | 3.83951 | 30967.699 | 99.71 | | ^3B2 | 2 | 0.4100992 | 11.15937 | 90006.374 | 99.49 | | ^3B2 | 3 | 0.5772733 | 15.70841 | 126696.841 | 98.03 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.5008245 | 13.62813 | 109918.281 | 94.66 | | ^1A2 | 2 | 0.5017460 | 13.65320 | 110120.509 | 94.08 | | ^1A2 | 3 | 0.6225939 | 16.94164 | 136643.569 | 93.76 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4860347 | 13.22568 | 106672.285 | 98.34 | | ^3A2 | 2 | 0.4999972 | 13.60562 | 109736.696 | 98.09 | | ^3A2 | 3 | 0.6072892 | 16.52518 | 133284.568 | 99.58 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1268560411 2 ^1A1 -124.0629611052 3 ^1A1 -123.9707769055 1 ^3A1 -124.1639067336 2 ^3A1 -124.1173778819 3 ^3A1 -124.0020694749 1 ^1B1 -124.2212729192 2 ^1B1 -124.0410539925 3 ^1B1 -123.8732706189 1 ^3B1 -124.3314240240 2 ^3B1 -124.0624240273 3 ^3B1 -123.8952499585 1 ^1B2 -124.2212729192 2 ^1B2 -124.0410539925 3 ^1B2 -123.8732706189 1 ^3B2 -124.3314240240 2 ^3B2 -124.0624240273 3 ^3B2 -123.8952499585 1 ^1A2 -123.9716987001 2 ^1A2 -123.9707772855 3 ^1A2 -123.8499293267 1 ^3A2 -123.9864885484 2 ^3A2 -123.9725260642 3 ^3A2 -123.8652340645 Total SCF energy: -124.1475884411 Total RSTAR energy: -124.4725232452 Total CCSD energy: -124.4803282893 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3476235 | 9.45932 | 76294.550 | 95.41 | | ^1A1 | 2 | 0.4046524 | 11.01115 | 88810.938 | 92.77 | | ^1A1 | 3 | 0.4534595 | 12.33926 | 99522.864 | 34.70 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3132582 | 8.52419 | 68752.224 | 99.04 | | ^3A1 | 2 | 0.3609976 | 9.82324 | 79229.811 | 99.32 | | ^3A1 | 3 | 0.4717990 | 12.83830 | 103547.903 | 98.30 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2509186 | 6.82784 | 55070.259 | 94.87 | | ^1B1 | 2 | 0.4280986 | 11.64915 | 93956.776 | 91.76 | | ^1B1 | 3 | 0.6045598 | 16.45091 | 132685.548 | 77.71 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1466605 | 3.99083 | 32188.252 | 99.49 | | ^3B1 | 2 | 0.4128953 | 11.23545 | 90620.052 | 98.97 | | ^3B1 | 3 | 0.5863388 | 15.95509 | 128686.501 | 97.95 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2509186 | 6.82784 | 55070.259 | 94.87 | | ^1B2 | 2 | 0.4280986 | 11.64915 | 93956.776 | 91.76 | | ^1B2 | 3 | 0.6045598 | 16.45091 | 132685.548 | 77.71 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1466605 | 3.99083 | 32188.252 | 99.49 | | ^3B2 | 2 | 0.4128953 | 11.23545 | 90620.052 | 98.97 | | ^3B2 | 3 | 0.5863388 | 15.95509 | 128686.501 | 97.95 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4534602 | 12.33928 | 99523.014 | 26.34 | | ^1A2 | 2 | 0.5054216 | 13.75322 | 110927.224 | 94.02 | | ^1A2 | 3 | 0.5181439 | 14.09941 | 113719.437 | 79.55 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4494410 | 12.22991 | 98640.886 | 43.89 | | ^3A2 | 2 | 0.4892425 | 13.31297 | 107376.314 | 98.19 | | ^3A2 | 3 | 0.5172130 | 14.07408 | 113515.126 | 92.24 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1327047394 2 ^1A1 -124.0756758764 3 ^1A1 -124.0268687525 1 ^3A1 -124.1670701031 2 ^3A1 -124.1193307037 3 ^3A1 -124.0085293227 1 ^1B1 -124.2294097266 2 ^1B1 -124.0522297138 3 ^1B1 -123.8757684447 1 ^3B1 -124.3336678201 2 ^3B1 -124.0674329495 3 ^3B1 -123.8939894433 1 ^1B2 -124.2294097266 2 ^1B2 -124.0522297138 3 ^1B2 -123.8757684447 1 ^3B2 -124.3336678201 2 ^3B2 -124.0674329495 3 ^3B2 -123.8939894433 1 ^1A2 -124.0268680672 2 ^1A2 -123.9749066650 3 ^1A2 -123.9621844029 1 ^3A2 -124.0308873391 2 ^3A2 -123.9910857992 3 ^3A2 -123.9631153134 Total SCF energy: -124.1475884411 Total RSTAR energy: -124.4803282893 Total CC3 energy: -124.4915640389 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3420957 | 9.30890 | 75081.317 | 94.52 | | ^1A1 | 2 | 0.4012235 | 10.91785 | 88058.382 | 90.80 | | ^1A1 | 3 | 0.4270821 | 11.62150 | 93733.686 | 23.36 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3083418 | 8.39041 | 67673.198 | 98.82 | | ^3A1 | 2 | 0.3597273 | 9.78868 | 78951.023 | 99.21 | | ^3A1 | 3 | 0.4703631 | 12.79923 | 103232.767 | 97.54 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2489522 | 6.77433 | 54638.681 | 94.25 | | ^1B1 | 2 | 0.4250665 | 11.56665 | 93291.319 | 90.35 | | ^1B1 | 3 | 0.5865940 | 15.96203 | 128742.491 | 32.72 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1469392 | 3.99842 | 32249.433 | 99.41 | | ^3B1 | 2 | 0.4101085 | 11.15962 | 90008.402 | 98.78 | | ^3B1 | 3 | 0.5792354 | 15.76180 | 127127.485 | 91.35 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2489522 | 6.77433 | 54638.681 | 94.25 | | ^1B2 | 2 | 0.4250665 | 11.56665 | 93291.319 | 90.35 | | ^1B2 | 3 | 0.5865940 | 15.96203 | 128742.491 | 32.72 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1469392 | 3.99842 | 32249.433 | 99.41 | | ^3B2 | 2 | 0.4101085 | 11.15962 | 90008.402 | 98.78 | | ^3B2 | 3 | 0.5792354 | 15.76180 | 127127.485 | 91.35 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4270815 | 11.62148 | 93733.564 | 16.91 | | ^1A2 | 2 | 0.5009641 | 13.63193 | 109948.906 | 91.28 | | ^1A2 | 3 | 0.5100423 | 13.87896 | 111941.354 | 83.95 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4182270 | 11.38054 | 91790.220 | 23.40 | | ^3A2 | 2 | 0.4864266 | 13.23634 | 106758.304 | 97.35 | | ^3A2 | 3 | 0.5080099 | 13.82365 | 111495.289 | 94.81 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1494683859 2 ^1A1 -124.0903405254 3 ^1A1 -124.0644819387 1 ^3A1 -124.1832222582 2 ^3A1 -124.1318367069 3 ^3A1 -124.0212009397 1 ^1B1 -124.2426118881 2 ^1B1 -124.0664975091 3 ^1B1 -123.9049700842 1 ^3B1 -124.3446248088 2 ^3B1 -124.0814555793 3 ^3B1 -123.9123285902 1 ^1B2 -124.2426118881 2 ^1B2 -124.0664975091 3 ^1B2 -123.9049700842 1 ^3B2 -124.3446248088 2 ^3B2 -124.0814555793 3 ^3B2 -123.9123285902 1 ^1A2 -124.0644824940 2 ^1A2 -123.9905999568 3 ^1A2 -123.9815216968 1 ^3A2 -124.0733370206 2 ^3A2 -124.0051374105 3 ^3A2 -123.9835541164 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 12711.440 1311.381 Date and time (Linux) : Wed Oct 9 16:44:12 2019 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 31 minutes 53 seconds Total wall time used in DALTON: 21 minutes 52 seconds Date and time (Linux) : Wed Oct 9 16:44:12 2019 Host name : nazare078.cluster