************************************************************************ *************** 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 Jan 22 13:39:52 2020 Host name : nazare089.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ-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-pVQZ 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 3.200 ******************************************************************* *********** 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-pVQZ" 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-pVQZ" 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 1.17402422 Isotope 1 5 : 0.00000000 0.00000000 -2.02597578 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-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- B 1 5.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 14.0000 166 140 ---------------------------------------------------------------------- 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 -2.0259757793 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1740242207 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 : 1.693367 0.000000 Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.693367 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 19.986944 0.000000 1.000000 0.000000 IC 19.986944 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 25285.46 MHz ( 0.843432 cm-1) @ Nuclear repulsion energy : 14.062500000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B s 4 5 B s 5 6 B pz 8 7 B pz 11 8 B pz 14 9 B pz 17 10 B dxx 18 11 B dyy 21 12 B dzz 23 13 B dxx 24 14 B dyy 27 15 B dzz 29 16 B dxx 30 17 B dyy 33 18 B dzz 35 19 B fxxz 38 20 B fyyz 43 21 B fzzz 45 22 B fxxz 48 23 B fyyz 53 24 B fzzz 55 25 B g500 56 26 B g500 59 27 B g500 61 28 B g500 66 29 B g500 68 30 B g500 70 31 F s 71 32 F s 72 33 F s 73 34 F s 74 35 F s 75 36 F pz 78 37 F pz 81 38 F pz 84 39 F pz 87 40 F dxx 88 41 F dyy 91 42 F dzz 93 43 F dxx 94 44 F dyy 97 45 F dzz 99 46 F dxx 100 47 F dyy 103 48 F dzz 105 49 F fxxz 108 50 F fyyz 113 51 F fzzz 115 52 F fxxz 118 53 F fyyz 123 54 F fzzz 125 55 F g500 126 56 F g500 129 57 F g500 131 58 F g500 136 59 F g500 138 60 F g500 140 Symmetry B1 ( 2) 61 B px 6 62 B px 9 63 B px 12 64 B px 15 65 B dxz 20 66 B dxz 26 67 B dxz 32 68 B fxxx 36 69 B fxyy 39 70 B fxzz 41 71 B fxxx 46 72 B fxyy 49 73 B fxzz 51 74 B g500 58 75 B g500 63 76 B g500 65 77 F px 76 78 F px 79 79 F px 82 80 F px 85 81 F dxz 90 82 F dxz 96 83 F dxz 102 84 F fxxx 106 85 F fxyy 109 86 F fxzz 111 87 F fxxx 116 88 F fxyy 119 89 F fxzz 121 90 F g500 128 91 F g500 133 92 F g500 135 Symmetry B2 ( 3) 93 B py 7 94 B py 10 95 B py 13 96 B py 16 97 B dyz 22 98 B dyz 28 99 B dyz 34 100 B fxxy 37 101 B fyyy 42 102 B fyzz 44 103 B fxxy 47 104 B fyyy 52 105 B fyzz 54 106 B g500 60 107 B g500 67 108 B g500 69 109 F py 77 110 F py 80 111 F py 83 112 F py 86 113 F dyz 92 114 F dyz 98 115 F dyz 104 116 F fxxy 107 117 F fyyy 112 118 F fyzz 114 119 F fxxy 117 120 F fyyy 122 121 F fyzz 124 122 F g500 130 123 F g500 137 124 F g500 139 Symmetry A2 ( 4) 125 B dxy 19 126 B dxy 25 127 B dxy 31 128 B fxyz 40 129 B fxyz 50 130 B g500 57 131 B g500 62 132 B g500 64 133 F dxy 89 134 F dxy 95 135 F dxy 101 136 F fxyz 110 137 F fxyz 120 138 F g500 127 139 F g500 132 140 F g500 134 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 0.43633909 1.10906327 3.69943686 Time used in DERHAM is 0.14 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.62 seconds Total CPU time used in HERMIT: 4.95 seconds Total wall time used in HERMIT: 1.25 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 -26.383310 -7.696494 -1.645536 -0.792599 -0.432654 -0.234507 Huckel EWMO eigenvalues for symmetry : 2 -0.744883 -0.295017 Huckel EWMO eigenvalues for symmetry : 3 -0.744883 -0.295017 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 13:39:53 2020 Host name : nazare089.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 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** 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 1.20 seconds WALL time used in FORMSUP is 0.61 seconds @ 1 -123.970464537 1.66D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.988643 @ MULPOP B 0.67; F -0.67; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.056311165 7.54D-01 -8.58D-02 5 1 1 0 Virial theorem: -V/T = 2.013227 @ MULPOP B 0.44; F -0.44; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -124.076802884 1.67D-01 -2.05D-02 5 1 1 0 Virial theorem: -V/T = 2.001473 @ MULPOP B 0.49; F -0.49; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -124.079126490 4.99D-02 -2.32D-03 5 1 1 0 Virial theorem: -V/T = 2.003269 @ MULPOP B 0.48; F -0.48; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -124.079670470 2.13D-02 -5.44D-04 5 1 1 0 Virial theorem: -V/T = 2.003246 @ MULPOP B 0.48; F -0.48; ----------------------------------------------------------------------------- @ 6 -124.079792163 4.38D-03 -1.22D-04 5 1 1 0 Virial theorem: -V/T = 2.003231 @ MULPOP B 0.47; F -0.47; ----------------------------------------------------------------------------- @ 7 -124.079796171 6.73D-04 -4.01D-06 5 1 1 0 Virial theorem: -V/T = 2.003241 @ MULPOP B 0.47; F -0.47; ----------------------------------------------------------------------------- @ 8 -124.079796244 9.16D-05 -7.32D-08 5 1 1 0 Virial theorem: -V/T = 2.003241 @ MULPOP B 0.47; F -0.47; ----------------------------------------------------------------------------- @ 9 -124.079796245 1.15D-05 -8.68D-10 5 1 1 0 Virial theorem: -V/T = 2.003240 @ MULPOP B 0.47; F -0.47; ----------------------------------------------------------------------------- @ 10 -124.079796245 2.53D-06 -1.22D-11 5 1 1 0 Virial theorem: -V/T = 2.003240 @ MULPOP B 0.47; F -0.47; ----------------------------------------------------------------------------- @ 11 -124.079796245 6.76D-07 -7.39D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -124.079796244741 6.76D-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 -26.26673426 -7.80220311 -1.51779535 -0.68722516 -0.45893535 0.11612351 0.12047855 0.28328610 0.36021053 0.41423792 0.48628929 0.64003841 0.70765550 1.04560638 1.05883205 1.12629104 1.16834012 1.22481153 1.53387872 1.74595642 1.77746767 2.12960726 2.30212972 2.37462723 2.46154085 2 B1 -0.60740829 0.03028248 0.19799757 0.41911561 0.64197077 0.73967981 1.07558254 1.18846306 1.34515293 1.49569297 2.19284869 2.32119854 2.42943195 3.35365013 3.67718920 3.88237921 4.00004089 4.05696942 4.59809527 4.88454700 5.34767799 3 B2 -0.60740829 0.03028248 0.19799757 0.41911561 0.64197077 0.73967981 1.07558254 1.18846306 1.34515293 1.49569297 2.19284869 2.32119854 2.42943195 3.35365013 3.67718920 3.88237921 4.00004089 4.05696942 4.59809527 4.88454700 5.34767799 4 A2 0.36021053 1.05883205 1.16834012 1.77746767 2.37462723 3.34763683 3.37358352 3.91946615 4.83019165 4.99550856 5.46368858 12.01340454 12.03074064 15.03582463 15.36653599 31.45830389 E(LUMO) : 0.03028248 au (symmetry 2) - E(HOMO) : -0.45893535 au (symmetry 1) ------------------------------------------ gap : 0.48921783 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.589 0.962 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.079796244741 @ Nuclear repulsion: 14.062500000000 @ Electronic energy: -138.142296244741 @ Final gradient norm: 0.000000675754 Date and time (Linux) : Wed Jan 22 13:39:54 2020 Host name : nazare089.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 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 -0.0000 0.9983 -0.0043 0.0015 -0.0050 0.1346 -0.0806 2 B :s -0.0001 -0.0102 0.0840 -0.5795 -0.8285 0.9905 -0.3492 3 B :s -0.0000 -0.0099 -0.0038 -0.0675 0.0259 3.9883 -2.4889 4 B :s 0.0000 0.0204 -0.0111 0.1278 -0.0752 -4.6757 2.6436 5 B :s 0.0001 0.0028 -0.0087 0.1542 -0.0668 -6.8530 4.8431 6 B :pz 0.0001 0.0322 0.0761 -0.1870 0.4520 0.0951 0.4454 7 B :pz -0.0001 -0.0180 0.0002 -0.0170 -0.0129 0.3449 0.4445 8 B :pz 0.0002 -0.0205 -0.0310 0.1000 -0.0203 -1.5733 -2.2230 9 B :pz -0.0000 -0.0080 -0.0138 0.0583 -0.0747 0.9179 1.0725 10 B :dxx -0.0000 0.0011 -0.0007 0.0035 -0.0028 -0.1683 0.1095 11 B :dyy -0.0000 0.0011 -0.0007 0.0035 -0.0028 -0.1683 0.1095 12 B :dzz 0.0000 0.0012 0.0035 -0.0016 0.0025 -0.1784 0.0956 13 B :dxx 0.0000 -0.0034 -0.0040 -0.0104 0.0057 1.3462 -0.8488 14 B :dyy 0.0000 -0.0034 -0.0040 -0.0104 0.0057 1.3462 -0.8488 15 B :dzz -0.0001 -0.0045 0.0003 -0.0373 0.0305 1.3785 -0.8032 16 B :dxx -0.0000 -0.0005 -0.0035 -0.0125 0.0079 1.3483 -0.8611 17 B :dyy -0.0000 -0.0005 -0.0035 -0.0125 0.0079 1.3483 -0.8611 18 B :dzz 0.0000 -0.0006 0.0016 -0.0068 0.0177 1.3728 -1.0644 19 B :fxxz 0.0000 0.0009 -0.0001 0.0001 -0.0002 0.0093 0.0101 20 B :fyyz 0.0000 0.0009 -0.0001 0.0001 -0.0002 0.0093 0.0101 21 B :fzzz -0.0000 0.0009 0.0014 -0.0021 0.0011 0.0077 0.0110 22 B :fxxz -0.0000 0.0009 0.0006 -0.0048 -0.0022 0.1610 0.2209 23 B :fyyz -0.0000 0.0009 0.0006 -0.0048 -0.0022 0.1610 0.2209 24 B :fzzz -0.0000 0.0007 0.0026 -0.0074 -0.0009 0.1696 0.1954 25 B :g500 -0.0000 0.0002 0.0001 0.0005 -0.0004 -0.0553 0.0358 26 B :g500 -0.0000 0.0004 0.0001 0.0009 -0.0008 -0.1106 0.0717 27 B :g500 0.0000 0.0005 0.0003 0.0017 -0.0010 -0.1141 0.0669 28 B :g500 -0.0000 0.0002 0.0001 0.0005 -0.0004 -0.0553 0.0358 29 B :g500 0.0000 0.0005 0.0003 0.0017 -0.0010 -0.1141 0.0669 30 B :g500 0.0000 0.0003 0.0007 0.0010 -0.0006 -0.0580 0.0300 31 F :s 1.0017 0.0001 -0.0078 0.0003 0.0000 -0.0042 -0.0103 32 F :s 0.0065 0.0006 0.9382 0.1579 0.0414 -0.0690 -0.2169 33 F :s -0.0001 0.0000 0.0069 0.0070 -0.0019 0.0340 0.0825 34 F :s -0.0023 -0.0004 -0.0075 -0.0020 0.0026 0.0533 -0.0613 35 F :s -0.0028 0.0013 -0.0025 0.0391 0.0196 -0.4077 -0.2633 36 F :pz -0.0040 -0.0009 -0.0333 0.7497 -0.4279 0.1492 0.1423 37 F :pz 0.0021 0.0010 0.0051 -0.0068 0.0030 0.0054 -0.0555 38 F :pz 0.0020 -0.0027 -0.0234 -0.0088 0.0050 -0.0243 0.2617 39 F :pz 0.0009 -0.0002 0.0048 0.0147 -0.0375 0.1209 -0.2398 46 F :dxx 0.0002 -0.0001 0.0044 0.0040 -0.0022 0.0381 0.0507 47 F :dyy 0.0002 -0.0001 0.0044 0.0040 -0.0022 0.0381 0.0507 48 F :dzz 0.0002 0.0005 0.0090 -0.0106 0.0040 0.0242 0.0570 52 F :fxxz -0.0001 0.0003 0.0021 0.0007 -0.0009 0.0046 -0.0250 53 F :fyyz -0.0001 0.0003 0.0021 0.0007 -0.0009 0.0046 -0.0250 54 F :fzzz -0.0001 0.0002 0.0012 0.0031 -0.0019 0.0034 -0.0268 Orbital 8 9 10 11 12 13 14 1 B :s -0.0215 -0.0000 0.1501 0.3021 -0.0104 -0.0184 -0.2269 2 B :s -0.3750 -0.0000 0.3091 0.8525 -0.0303 -0.2609 -1.2993 3 B :s -0.6203 0.0000 5.7032 9.7853 0.0431 -1.3397 -7.9389 4 B :s 0.2085 -0.0000 -10.3386 -14.3758 0.0424 4.4823 17.4153 5 B :s 1.8012 -0.0000 -4.2481 -9.9871 0.0585 -1.8907 2.1907 6 B :pz -0.7551 0.0000 -0.3055 0.3046 -1.0971 -0.7076 -0.1565 7 B :pz 0.9412 0.0000 0.4803 -0.3396 -2.8077 -1.1072 -1.3909 8 B :pz -4.6111 -0.0000 -3.0276 2.1640 12.1650 6.0373 8.5353 9 B :pz 1.7888 0.0000 0.1007 0.0284 -0.8679 -1.0941 0.1217 10 B :dxx 0.0115 -0.1299 -0.1955 -0.4373 -0.0357 0.1179 0.3344 11 B :dyy 0.0115 0.1299 -0.1955 -0.4373 -0.0357 0.1179 0.3344 12 B :dzz 0.0430 -0.0000 -0.2893 -0.3808 0.1282 -0.1434 0.2602 13 B :dxx -0.1448 0.7415 1.6912 3.4166 0.2615 -0.8761 -2.7144 14 B :dyy -0.1448 -0.7415 1.6912 3.4166 0.2615 -0.8761 -2.7144 15 B :dzz -0.2769 0.0000 2.2293 3.0833 -0.7814 0.6813 -2.3283 16 B :dxx -0.3855 -0.6611 1.6946 2.6515 -0.1408 0.3660 -1.1051 17 B :dyy -0.3855 0.6611 1.6946 2.6515 -0.1408 0.3660 -1.1051 18 B :dzz -0.1784 0.0000 0.0899 3.7571 0.7401 0.0306 0.7005 19 B :fxxz 0.0207 -0.0001 -0.0006 0.0012 -0.0557 -0.0169 -0.0144 20 B :fyyz 0.0207 0.0001 -0.0006 0.0012 -0.0557 -0.0169 -0.0144 21 B :fzzz 0.0244 -0.0000 0.0126 -0.0106 -0.0582 -0.0271 -0.0312 22 B :fxxz 0.4304 -0.0030 0.2519 -0.1674 -1.2488 -0.5428 -0.5875 23 B :fyyz 0.4304 0.0030 0.2519 -0.1674 -1.2488 -0.5428 -0.5875 24 B :fzzz 0.4496 0.0000 0.0874 -0.0604 -1.2976 -0.3588 -0.4031 25 B :g500 0.0028 -0.0622 -0.0594 -0.1457 -0.0199 0.0515 0.1114 26 B :g500 0.0056 -0.0000 -0.1188 -0.2915 -0.0398 0.1031 0.2228 27 B :g500 0.0173 -0.0619 -0.1634 -0.2629 0.0449 -0.0216 0.2000 28 B :g500 0.0028 0.0622 -0.0594 -0.1457 -0.0199 0.0515 0.1114 29 B :g500 0.0173 0.0619 -0.1634 -0.2629 0.0449 -0.0216 0.2000 30 B :g500 0.0166 -0.0000 -0.1157 -0.1116 0.0560 -0.0591 0.0942 31 F :s -0.0108 -0.0000 0.0082 -0.0134 -0.0171 0.0463 -0.1288 32 F :s 0.0699 -0.0000 0.2211 -0.1898 -0.0879 0.0523 -0.1541 33 F :s 0.1045 0.0000 -0.1057 0.1509 0.2211 -0.4712 1.6522 34 F :s -0.0001 -0.0000 -0.5449 0.5212 0.2377 0.3232 2.1898 35 F :s -0.3171 0.0000 3.4894 -3.3293 -2.3335 0.1876 -14.9121 36 F :pz -0.4051 0.0000 -0.0529 0.0127 0.0349 -0.4176 -0.0620 37 F :pz -0.0915 -0.0000 -0.0400 0.0847 -0.0221 0.4558 0.2125 38 F :pz 0.3997 0.0000 0.3616 -0.4453 0.1488 -2.2065 -0.9993 39 F :pz -0.4247 -0.0000 -1.5311 1.1502 -0.1163 2.5240 3.6354 40 F :dxx 0.0044 -0.0005 -0.0011 0.0036 0.0082 -0.0181 0.0479 41 F :dyy 0.0044 0.0005 -0.0011 0.0036 0.0082 -0.0181 0.0479 42 F :dzz 0.0038 0.0000 -0.0045 0.0054 0.0021 -0.0144 0.0533 43 F :dxx 0.0089 -0.0011 -0.0092 0.0147 0.0146 -0.0289 0.1217 44 F :dyy 0.0089 0.0011 -0.0092 0.0147 0.0146 -0.0289 0.1217 45 F :dzz 0.0032 -0.0000 -0.0072 0.0032 0.0210 -0.0410 0.1191 46 F :dxx 0.0774 -0.0025 -0.2018 0.2256 0.1789 -0.2210 1.5761 47 F :dyy 0.0774 0.0025 -0.2018 0.2256 0.1789 -0.2210 1.5761 48 F :dzz 0.0533 -0.0000 -0.0897 0.1344 0.2444 -0.3937 1.4311 49 F :fxxz -0.0017 -0.0000 -0.0049 0.0038 -0.0026 0.0127 0.0043 50 F :fyyz -0.0017 0.0000 -0.0049 0.0038 -0.0026 0.0127 0.0043 51 F :fzzz -0.0014 -0.0000 -0.0030 0.0024 -0.0033 0.0114 0.0024 52 F :fxxz -0.0397 0.0010 -0.0317 0.0419 -0.0315 0.2264 0.0841 53 F :fyyz -0.0397 -0.0010 -0.0317 0.0419 -0.0315 0.2264 0.0841 54 F :fzzz -0.0412 -0.0000 -0.0452 0.0497 -0.0209 0.2347 0.1011 55 F :g500 0.0012 -0.0001 0.0001 0.0008 0.0034 -0.0071 0.0159 56 F :g500 0.0023 -0.0000 0.0003 0.0016 0.0069 -0.0142 0.0318 57 F :g500 0.0027 -0.0003 -0.0040 0.0039 0.0042 -0.0098 0.0369 58 F :g500 0.0012 0.0001 0.0001 0.0008 0.0034 -0.0071 0.0159 59 F :g500 0.0027 0.0003 -0.0040 0.0039 0.0042 -0.0098 0.0369 60 F :g500 0.0017 0.0000 -0.0028 0.0032 -0.0007 -0.0025 0.0200 Orbital 15 10 B :dxx 0.3510 11 B :dyy -0.3510 13 B :dxx -2.4571 14 B :dyy 2.4571 16 B :dxx 0.5837 17 B :dyy -0.5837 22 B :fxxz -0.0501 23 B :fyyz 0.0501 25 B :g500 0.1858 27 B :g500 0.1867 28 B :g500 -0.1858 29 B :g500 -0.1867 46 F :dxx -0.0230 47 F :dyy 0.0230 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.1137 -0.7304 0.5647 0.1391 1.3728 -0.0418 -0.0644 2 B :px -0.0034 -0.1297 -0.9139 0.0829 2.4991 0.0443 0.0082 3 B :px 0.0374 0.6957 4.4660 -0.4112 -11.0433 -0.2831 0.0149 4 B :px 0.0025 -0.5661 -1.9315 0.1494 1.1097 -0.4083 -0.0881 5 B :dxz -0.0044 0.0099 0.0012 0.2867 -0.0263 0.0388 -0.6760 6 B :dxz -0.0118 -0.0582 0.0089 -1.6490 0.1877 -0.3320 4.7567 7 B :dxz -0.0212 0.0409 -0.0184 1.5165 -0.2121 -0.6850 -1.3175 8 B :fxxx -0.0002 -0.0050 -0.0230 0.0028 0.0556 -0.0018 0.0003 9 B :fxyy -0.0002 -0.0050 -0.0230 0.0028 0.0556 -0.0018 0.0003 10 B :fxzz -0.0024 -0.0036 -0.0231 0.0025 0.0527 0.0091 -0.0057 11 B :fxxx -0.0022 -0.0724 -0.4342 0.0458 1.1491 0.0235 -0.0253 12 B :fxyy -0.0022 -0.0724 -0.4342 0.0458 1.1491 0.0235 -0.0253 13 B :fxzz -0.0104 -0.0676 -0.4397 0.0451 1.1613 -0.0533 0.0672 14 B :g500 0.0001 0.0049 -0.0002 0.1374 -0.0145 0.0257 -0.3562 15 B :g500 0.0001 0.0049 -0.0002 0.1374 -0.0145 0.0257 -0.3562 16 B :g500 -0.0015 0.0053 -0.0002 0.1367 -0.0137 0.0263 -0.3588 17 F :px -0.9403 0.2096 -0.0308 -0.2403 0.0245 -0.4172 -0.2642 18 F :px 0.0076 0.0276 0.0281 0.0199 0.0383 0.8577 0.1632 19 F :px 0.0029 -0.1345 -0.1331 -0.1249 -0.1673 -3.9527 -0.7098 20 F :px -0.0385 0.1133 0.0464 -0.2581 0.2498 2.4176 0.6299 22 F :dxz 0.0026 0.0012 -0.0022 -0.0022 0.0007 0.0036 -0.0125 23 F :dxz 0.0134 0.0039 -0.0109 -0.0047 0.0015 -0.0052 -0.0613 24 F :fxxx -0.0006 0.0008 0.0008 0.0013 0.0004 0.0184 0.0012 25 F :fxyy -0.0006 0.0008 0.0008 0.0013 0.0004 0.0184 0.0012 26 F :fxzz -0.0007 0.0007 0.0006 0.0005 0.0012 0.0170 0.0038 27 F :fxxx -0.0005 0.0144 0.0136 0.0136 0.0170 0.4055 0.0683 28 F :fxyy -0.0005 0.0144 0.0136 0.0136 0.0170 0.4055 0.0683 29 F :fxzz -0.0028 0.0143 0.0160 0.0183 0.0150 0.4100 0.0577 Orbital 8 9 10 11 1 B :px -0.0000 -0.0929 -1.1331 -0.0541 2 B :px 0.0000 -0.1366 2.1149 0.0761 3 B :px 0.0000 0.5748 -10.0315 -0.1470 4 B :px 0.0000 0.1085 1.2533 0.2010 5 B :dxz -0.0000 0.1675 -0.0107 -0.3213 6 B :dxz 0.0000 -1.1790 0.0128 1.8431 7 B :dxz -0.0000 0.6880 -0.0880 0.3545 8 B :fxxx -0.0258 0.0170 0.0726 0.0136 9 B :fxyy 0.0774 0.0170 0.0726 0.0136 10 B :fxzz 0.0000 -0.0796 0.0819 -0.0612 11 B :fxxx 0.2173 -0.2227 1.4864 -0.0137 12 B :fxyy -0.6520 -0.2227 1.4864 -0.0137 13 B :fxzz -0.0000 0.7144 1.4089 0.5947 14 B :g500 0.0009 0.0862 -0.0004 -0.1386 15 B :g500 -0.0026 0.0862 -0.0004 -0.1386 16 B :g500 0.0000 0.0936 -0.0002 -0.1754 17 F :px -0.0000 -0.1106 -0.0434 -0.3929 18 F :px 0.0000 0.0598 0.0204 -1.0176 19 F :px -0.0000 -0.2385 -0.0941 4.4366 20 F :px 0.0000 -0.5982 0.1764 -1.4394 21 F :dxz -0.0000 -0.0104 -0.0019 0.0010 22 F :dxz -0.0000 -0.0066 -0.0063 0.1301 23 F :dxz 0.0000 -0.0515 -0.0404 1.2661 24 F :fxxx -0.0001 -0.0006 -0.0000 -0.0204 25 F :fxyy 0.0003 -0.0006 -0.0000 -0.0204 26 F :fxzz -0.0000 0.0059 0.0011 -0.0198 27 F :fxxx 0.0010 0.0318 0.0090 -0.4780 28 F :fxyy -0.0029 0.0318 0.0090 -0.4780 29 F :fxzz 0.0000 -0.0018 0.0045 -0.4820 30 F :g500 -0.0000 -0.0024 0.0005 -0.0251 31 F :g500 0.0001 -0.0024 0.0005 -0.0251 32 F :g500 -0.0000 -0.0010 0.0005 -0.0243 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.1137 -0.7304 0.5647 0.1391 1.3728 -0.0418 -0.0644 2 B :py -0.0034 -0.1297 -0.9139 0.0829 2.4991 0.0443 0.0082 3 B :py 0.0374 0.6957 4.4660 -0.4112 -11.0433 -0.2831 0.0149 4 B :py 0.0025 -0.5661 -1.9315 0.1494 1.1097 -0.4083 -0.0881 5 B :dyz -0.0044 0.0099 0.0012 0.2867 -0.0263 0.0388 -0.6760 6 B :dyz -0.0118 -0.0582 0.0089 -1.6490 0.1877 -0.3320 4.7567 7 B :dyz -0.0212 0.0409 -0.0184 1.5165 -0.2121 -0.6850 -1.3175 8 B :fxxy -0.0002 -0.0050 -0.0230 0.0028 0.0556 -0.0018 0.0003 9 B :fyyy -0.0002 -0.0050 -0.0230 0.0028 0.0556 -0.0018 0.0003 10 B :fyzz -0.0024 -0.0036 -0.0231 0.0025 0.0527 0.0091 -0.0057 11 B :fxxy -0.0022 -0.0724 -0.4342 0.0458 1.1491 0.0235 -0.0253 12 B :fyyy -0.0022 -0.0724 -0.4342 0.0458 1.1491 0.0235 -0.0253 13 B :fyzz -0.0104 -0.0676 -0.4397 0.0451 1.1613 -0.0533 0.0672 14 B :g500 0.0001 0.0049 -0.0002 0.1374 -0.0145 0.0257 -0.3562 15 B :g500 0.0001 0.0049 -0.0002 0.1374 -0.0145 0.0257 -0.3562 16 B :g500 -0.0015 0.0053 -0.0002 0.1367 -0.0137 0.0263 -0.3588 17 F :py -0.9403 0.2096 -0.0308 -0.2403 0.0245 -0.4172 -0.2642 18 F :py 0.0076 0.0276 0.0281 0.0199 0.0383 0.8577 0.1632 19 F :py 0.0029 -0.1345 -0.1331 -0.1249 -0.1673 -3.9527 -0.7098 20 F :py -0.0385 0.1133 0.0464 -0.2581 0.2498 2.4176 0.6299 22 F :dyz 0.0026 0.0012 -0.0022 -0.0022 0.0007 0.0036 -0.0125 23 F :dyz 0.0134 0.0039 -0.0109 -0.0047 0.0015 -0.0052 -0.0613 24 F :fxxy -0.0006 0.0008 0.0008 0.0013 0.0004 0.0184 0.0012 25 F :fyyy -0.0006 0.0008 0.0008 0.0013 0.0004 0.0184 0.0012 26 F :fyzz -0.0007 0.0007 0.0006 0.0005 0.0012 0.0170 0.0038 27 F :fxxy -0.0005 0.0144 0.0136 0.0136 0.0170 0.4055 0.0683 28 F :fyyy -0.0005 0.0144 0.0136 0.0136 0.0170 0.4055 0.0683 29 F :fyzz -0.0028 0.0143 0.0160 0.0183 0.0150 0.4100 0.0577 Orbital 8 9 10 11 1 B :py -0.0000 -0.0929 -1.1331 -0.0541 2 B :py 0.0000 -0.1366 2.1149 0.0761 3 B :py 0.0000 0.5748 -10.0315 -0.1470 4 B :py 0.0000 0.1085 1.2533 0.2010 5 B :dyz -0.0000 0.1675 -0.0107 -0.3213 6 B :dyz 0.0000 -1.1790 0.0128 1.8431 7 B :dyz -0.0000 0.6880 -0.0880 0.3545 8 B :fxxy 0.0774 0.0170 0.0726 0.0136 9 B :fyyy -0.0258 0.0170 0.0726 0.0136 10 B :fyzz 0.0000 -0.0796 0.0819 -0.0612 11 B :fxxy -0.6520 -0.2227 1.4864 -0.0137 12 B :fyyy 0.2173 -0.2227 1.4864 -0.0137 13 B :fyzz -0.0000 0.7144 1.4089 0.5947 14 B :g500 -0.0026 0.0862 -0.0004 -0.1386 15 B :g500 0.0009 0.0862 -0.0004 -0.1386 16 B :g500 0.0000 0.0936 -0.0002 -0.1754 17 F :py -0.0000 -0.1106 -0.0434 -0.3929 18 F :py 0.0000 0.0598 0.0204 -1.0176 19 F :py -0.0000 -0.2385 -0.0941 4.4366 20 F :py 0.0000 -0.5982 0.1764 -1.4394 21 F :dyz -0.0000 -0.0104 -0.0019 0.0010 22 F :dyz -0.0000 -0.0066 -0.0063 0.1301 23 F :dyz 0.0000 -0.0515 -0.0404 1.2661 24 F :fxxy 0.0003 -0.0006 -0.0000 -0.0204 25 F :fyyy -0.0001 -0.0006 -0.0000 -0.0204 26 F :fyzz -0.0000 0.0059 0.0011 -0.0198 27 F :fxxy -0.0029 0.0318 0.0090 -0.4780 28 F :fyyy 0.0010 0.0318 0.0090 -0.4780 29 F :fyzz 0.0000 -0.0018 0.0045 -0.4820 30 F :g500 0.0001 -0.0024 0.0005 -0.0251 31 F :g500 -0.0000 -0.0024 0.0005 -0.0251 32 F :g500 0.0000 -0.0010 0.0005 -0.0243 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :dxy 0.2597 -0.7021 0.0792 -0.0164 1.6135 0.0000 0.0024 2 B :dxy -1.4830 4.9142 -0.5633 0.0282 -7.0214 0.0000 -0.0354 3 B :dxy 1.3223 -1.1673 0.0934 -0.1397 0.8544 0.0000 0.0306 4 B :fxyz 0.0001 -0.0080 -0.1169 0.0419 0.0144 -0.0000 0.1259 5 B :fxyz 0.0059 0.1002 0.9797 -0.4895 -0.0247 0.0000 -0.0336 6 B :g500 0.1245 -0.3715 0.0420 -0.0124 0.7292 -0.2887 -0.0998 7 B :g500 0.1245 -0.3715 0.0420 -0.0124 0.7292 0.2887 -0.0998 8 B :g500 0.1238 -0.3734 0.0495 0.0352 0.7321 -0.0000 0.6177 10 F :dxy 0.0021 0.0040 0.0151 0.0979 0.0034 0.0000 -0.0236 11 F :dxy 0.0049 0.0459 0.2172 1.0628 0.0512 -0.0000 -0.2039 12 F :fxyz 0.0001 -0.0007 -0.0025 -0.0001 0.0008 -0.0000 0.0261 13 F :fxyz -0.0021 0.0002 0.0054 0.0014 -0.0033 -0.0000 -0.2363 14 F :g500 0.0003 -0.0009 -0.0037 -0.0230 -0.0014 -0.0002 0.0013 15 F :g500 0.0003 -0.0009 -0.0037 -0.0230 -0.0014 0.0002 0.0013 16 F :g500 0.0005 -0.0011 -0.0046 -0.0224 -0.0002 -0.0000 0.0075 Orbital 8 9 10 1 B :dxy 0.0061 -0.0653 0.3443 2 B :dxy -0.0829 0.8994 5.4785 3 B :dxy 0.0211 -0.0948 -0.5037 4 B :fxyz -1.1958 -0.0015 -0.0129 5 B :fxyz 0.5906 0.1452 0.0016 6 B :g500 -0.0023 -0.1350 -0.6923 7 B :g500 -0.0023 -0.1350 -0.6923 8 B :g500 0.0862 0.1462 -0.7077 9 F :dxy -0.0014 -0.0398 0.0055 10 F :dxy -0.0249 -0.0252 0.0017 11 F :dxy -0.0958 0.0281 -0.0232 12 F :fxyz -0.0012 -0.0858 0.0057 13 F :fxyz -0.0018 1.0158 -0.0708 14 F :g500 0.0002 -0.0270 0.0041 15 F :g500 0.0002 -0.0270 0.0041 16 F :g500 -0.0040 -0.0242 0.0006 Total CPU time used in SIRIUS : 2.69 seconds Total wall time used in SIRIUS : 0.99 seconds Date and time (Linux) : Wed Jan 22 13:39:54 2020 Host name : nazare089.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 -26.2667 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.8022 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 : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster MP2 energy : -124.4458369783212532 Iter. 1: Coupled cluster CC2 energy : -124.4452507708139706 Iter. 2: Coupled cluster CC2 energy : -124.4520656600318205 Iter. 3: Coupled cluster CC2 energy : -124.4557244379291490 Iter. 4: Coupled cluster CC2 energy : -124.4564519871362194 Iter. 5: Coupled cluster CC2 energy : -124.4565958630098805 Iter. 6: Coupled cluster CC2 energy : -124.4566842562075806 Iter. 7: Coupled cluster CC2 energy : -124.4567097074293827 Iter. 8: Coupled cluster CC2 energy : -124.4567039075540862 Iter. 9: Coupled cluster CC2 energy : -124.4567032929649457 Iter. 10: Coupled cluster CC2 energy : -124.4567027180699483 Iter. 11: Coupled cluster CC2 energy : -124.4567024938877893 Iter. 12: Coupled cluster CC2 energy : -124.4567021705657197 Iter. 13: Coupled cluster CC2 energy : -124.4567020209011901 Iter. 14: Coupled cluster CC2 energy : -124.4567019180617251 Iter. 15: Coupled cluster CC2 energy : -124.4567018851221434 Iter. 16: Coupled cluster CC2 energy : -124.4567018780145276 CC2 energy converged to within 0.10D-07 is -124.456701878015 Final 2-norm of the CC vector function: 1.14260235D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0797962447 Total MP2 energy: -124.4458369783 Total CC2 energy: -124.4567018780 +--------------------------------------------+ ! 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: 59270 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.166 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2429873752 6.6120228234 2 0.2462952485 6.7020346363 3 0.3413258063 9.2879476564 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.213714502861961 @@ 1 2 -124.210406629505243 @@ 1 3 -124.115376071698435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6745 % Double Excitation Contribution : 9.3255 % ||T1||/||T2|| : 3.1182 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 | 166 | | 0.642295 | | 2 2 | 2 1 | 167 | | -0.191197 | | 3 3 | 1 1 | 197 | | -0.642205 | | 3 3 | 2 1 | 198 | | 0.191169 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 2 | 166 58 | 13753 | -0.062924 | | 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.062904 | | 3 1 3 1 | 1 3 1 2 | 197 58 | 19364 | 0.062918 | | 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | -0.062894 | | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.097445 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.097431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.190446 Printed all double excitations greater than 0.061076 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4863 % Double Excitation Contribution : 11.5137 % ||T1||/||T2|| : 2.7722 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 | 166 | | 0.616589 | | 3 3 | 1 1 | 197 | | 0.616626 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.094976 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.160285 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.094982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8967 Printed all single excitations greater than 0.188134 Printed all double excitations greater than 0.067864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1534 % Double Excitation Contribution : 4.8466 % ||T1||/||T2|| : 4.4309 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 | 111 | | 0.611269 | | 1 1 | 2 3 | 112 | | 0.656949 | | 1 1 | 3 3 | 113 | | -0.262190 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.044081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.195093 Printed all double excitations greater than 0.044030 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.166 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2354015630 6.4056023757 2 0.2409982536 6.5578960737 3 0.2550712762 6.9408424973 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.221300314969056 @@ 1 2 -124.215703624376673 @@ 1 3 -124.201630601825372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5267 % Double Excitation Contribution (+/-): 1.7666 % / 1.7068 % ||T1||/||T2|| : 5.2717 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 | 166 | | 0.660412 | | 3 3 | 1 1 | 197 | | 0.660333 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.075441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.196496 Printed all double excitations greater than 0.037274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2870 % Double Excitation Contribution (+/-): 1.1269 % / 2.5861 % ||T1||/||T2|| : 5.0924 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 | 166 | | 0.661673 | | 3 3 | 1 1 | 197 | | -0.661669 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.084118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.196252 Printed all double excitations greater than 0.038538 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1832 % Double Excitation Contribution (+/-): 0.2476 % / 0.5692 % ||T1||/||T2|| : 11.0197 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 | 111 | | 0.298366 | | 1 1 | 2 3 | 112 | | 0.752620 | | 1 1 | 3 3 | 113 | | -0.559307 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 9 2 1 | 57 9 | (-) 1605 | 0.003907 | | 1 1 1 1 | 2 1 2 2 | 57 56 | (-) 1652 | 0.005933 | | 1 1 1 1 | 2 1 3 2 | 112 56 | (-) 6272 | 0.006743 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | -0.005896 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | -0.004778 | | 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | 0.011900 | | 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | 0.009258 | | 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | 0.009680 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | -0.009033 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | -0.014403 | | 1 1 1 1 | 6 2 3 2 | 116 57 | (-) 6727 | 0.004143 | | 1 1 1 1 | 8 2 3 2 | 118 57 | (+) 6960 | -0.004330 | | 1 1 1 1 | 8 2 3 2 | 118 57 | (-) 6960 | -0.005780 | | 1 1 1 1 | 15 2 3 2 | 125 57 | (-) 7807 | 0.004014 | | 1 1 1 1 | 8 3 2 2 | 63 58 | (-) 2011 | -0.005095 | | 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | -0.004581 | | 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | 0.005486 | | 1 1 1 1 | 6 3 3 2 | 116 58 | (-) 6728 | -0.003889 | | 1 1 1 1 | 8 3 3 2 | 118 58 | (+) 6961 | 0.004203 | | 1 1 1 1 | 15 3 3 2 | 125 58 | (-) 7808 | -0.005520 | | 1 1 1 1 | 22 3 3 2 | 132 58 | (-) 8704 | -0.004684 | | 1 1 1 1 | 3 5 3 2 | 113 60 | (-) 6388 | -0.003720 | | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.012039 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.004405 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.005826 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.006401 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.005683 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.007521 | | 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.005799 | | 1 1 1 1 | 13 2 3 3 | 123 112 | (-) 7615 | 0.003797 | | 1 1 1 1 | 15 2 3 3 | 125 112 | (-) 7862 | -0.003898 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.005804 | | 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | -0.007499 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.007319 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.006244 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.015913 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.017131 | | 2 1 2 1 | 2 2 1 2 | 167 57 | (+) 13918 | -0.003964 | | 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | -0.004659 | | 2 1 2 1 | 3 2 1 2 | 168 57 | (+) 14085 | -0.007260 | | 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | -0.008212 | | 2 1 2 1 | 5 2 1 2 | 170 57 | (+) 14422 | -0.007557 | | 2 1 2 1 | 5 2 1 2 | 170 57 | (-) 14422 | -0.008242 | | 2 1 2 1 | 6 2 1 2 | 171 57 | (+) 14592 | -0.003739 | | 2 1 2 1 | 6 2 1 2 | 171 57 | (-) 14592 | -0.003975 | | 2 1 2 1 | 11 2 1 2 | 176 57 | (+) 15457 | -0.003676 | | 2 1 2 1 | 11 2 1 2 | 176 57 | (-) 15457 | -0.004004 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | -0.011187 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | -0.008821 | | 2 1 2 1 | 3 3 1 2 | 168 58 | (+) 14086 | 0.004428 | | 2 1 2 1 | 3 3 1 2 | 168 58 | (-) 14086 | 0.005082 | | 2 1 2 1 | 5 3 1 2 | 170 58 | (+) 14423 | 0.004501 | | 2 1 2 1 | 5 3 1 2 | 170 58 | (-) 14423 | 0.004828 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | -0.003728 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.004407 | | 2 1 2 1 | 5 3 1 3 | 170 113 | (-) 14478 | 0.004348 | | 2 1 2 1 | 1 5 1 3 | 166 115 | (-) 13810 | -0.003674 | | 2 1 2 1 | 5 8 1 3 | 170 118 | (-) 14483 | 0.004099 | | 2 1 2 1 | 1 15 1 3 | 166 125 | (-) 13820 | 0.004256 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.007319 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.006244 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.015913 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.017131 | | 3 1 3 1 | 2 2 1 2 | 198 57 | (+) 19560 | -0.003964 | | 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | -0.004659 | | 3 1 3 1 | 3 2 1 2 | 199 57 | (+) 19758 | -0.007260 | | 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | -0.008212 | | 3 1 3 1 | 5 2 1 2 | 201 57 | (+) 20157 | -0.007557 | | 3 1 3 1 | 5 2 1 2 | 201 57 | (-) 20157 | -0.008242 | | 3 1 3 1 | 6 2 1 2 | 202 57 | (+) 20358 | -0.003739 | | 3 1 3 1 | 6 2 1 2 | 202 57 | (-) 20358 | -0.003975 | | 3 1 3 1 | 11 2 1 2 | 207 57 | (+) 21378 | 0.003676 | | 3 1 3 1 | 11 2 1 2 | 207 57 | (-) 21378 | 0.004004 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | -0.011188 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | -0.008821 | | 3 1 3 1 | 3 3 1 2 | 199 58 | (+) 19759 | 0.004429 | | 3 1 3 1 | 3 3 1 2 | 199 58 | (-) 19759 | 0.005082 | | 3 1 3 1 | 5 3 1 2 | 201 58 | (+) 20158 | 0.004501 | | 3 1 3 1 | 5 3 1 2 | 201 58 | (-) 20158 | 0.004828 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | -0.003728 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.004407 | | 3 1 3 1 | 5 3 1 3 | 201 113 | (-) 20213 | 0.004348 | | 3 1 3 1 | 1 5 1 3 | 197 115 | (-) 19421 | -0.003674 | | 3 1 3 1 | 5 8 1 3 | 201 118 | (-) 20218 | 0.004099 | | 3 1 3 1 | 1 15 1 3 | 197 125 | (-) 19431 | 0.004256 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.005253 | | 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | -0.006288 | | 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | 0.005608 | | 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | 0.003901 | | 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | 0.004429 | | 2 2 1 1 | 1 6 3 2 | 63 37 | (-) 27868 | 0.003730 | | 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | 0.008170 | | 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | 0.005125 | | 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.005024 | | 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | -0.006288 | | 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | 0.005608 | | 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | 0.003901 | | 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | 0.004429 | | 3 3 1 1 | 1 6 3 2 | 63 37 | (-) 41398 | 0.003730 | | 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | 0.008170 | | 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | 0.005125 | | 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.005024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199182 Printed all double excitations greater than 0.003615 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2052709585 5.5857069184 2 0.3573097942 9.7228940924 3 0.3833805940 10.4323166420 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.251430919533021 @@ 2 2 -124.099392083798321 @@ 2 3 -124.073321284014725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8740 % Double Excitation Contribution : 5.1260 % ||T1||/||T2|| : 4.3021 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 | 32 | | -0.218341 | | 2 1 | 1 3 | 63 | | 0.899901 | | 2 1 | 2 3 | 64 | | -0.262714 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 44 2 1 | 43 44 | 7095 | 0.053202 | | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.059501 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.063285 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.067887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 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 : 9.7229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5390 % Double Excitation Contribution : 8.4610 % ||T1||/||T2|| : 3.2892 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 | 94 | | -0.276288 | | 1 2 | 2 1 | 95 | | -0.798518 | | 1 2 | 3 1 | 96 | | 0.354694 | | 2 1 | 1 2 | 32 | | -0.223262 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 21 3 3 | 76 131 | 21396 | 0.062382 | | 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | 0.107234 | | 2 1 1 1 | 20 22 2 3 | 51 132 | 21535 | 0.089151 | | 1 1 2 1 | 38 21 1 3 | 131 131 | 21451 | -0.073496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.191352 Printed all double excitations greater than 0.058176 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1519 % Double Excitation Contribution : 7.8481 % ||T1||/||T2|| : 3.4266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 95 | | -0.237808 | | 2 1 | 1 2 | 32 | | 0.838044 | | 2 1 | 2 2 | 33 | | -0.237683 | | 2 1 | 1 3 | 63 | | 0.284278 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.062538 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.057422 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.067565 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.061516 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.057065 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.072996 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.068784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.191992 Printed all double excitations greater than 0.056029 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1104608129 3.0057916204 2 0.3255441662 8.8585073851 3 0.3452512011 9.3947630813 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.346241065097402 @@ 2 2 -124.131157711767770 @@ 2 3 -124.111450676943065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4756 % Double Excitation Contribution (+/-): 0.1274 % / 0.3969 % ||T1||/||T2|| : 13.7734 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 | 63 | | 0.913186 | | 2 1 | 2 3 | 64 | | -0.366174 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | -0.015105 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.016597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199475 Printed all double excitations greater than 0.014483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1450 % Double Excitation Contribution (+/-): 0.7875 % / 2.0675 % ||T1||/||T2|| : 5.8332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 95 | | -0.210575 | | 2 1 | 1 2 | 32 | | 0.872756 | | 2 1 | 2 2 | 33 | | -0.300323 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | -0.039668 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.041370 | | 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.037554 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.042067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.197124 Printed all double excitations greater than 0.033794 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2390 % Double Excitation Contribution (+/-): 0.7467 % / 2.0143 % ||T1||/||T2|| : 5.9345 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 | 94 | | 0.292450 | | 1 2 | 2 1 | 95 | | 0.799338 | | 1 2 | 3 1 | 96 | | -0.390216 | | 2 1 | 1 2 | 32 | | 0.235194 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 22 1 3 | 20 132 | (-) 21504 | 0.049224 | | 2 1 1 1 | 20 22 2 3 | 51 132 | (+) 21535 | -0.038410 | | 2 1 1 1 | 20 22 2 3 | 51 132 | (-) 21535 | 0.043707 | | 1 1 2 1 | 38 21 1 3 | 131 131 | (-) 21451 | -0.034666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.197220 Printed all double excitations greater than 0.033233 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2052709585 5.5857069184 2 0.3573097942 9.7228940924 3 0.3833805940 10.4323166420 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.251430919533021 @@ 3 2 -124.099392083798321 @@ 3 3 -124.073321284014725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8740 % Double Excitation Contribution : 5.1260 % ||T1||/||T2|| : 4.3021 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 | 32 | | -0.218341 | | 3 1 | 1 3 | 63 | | 0.899901 | | 3 1 | 2 3 | 64 | | -0.262714 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 44 2 1 | 43 44 | 7095 | 0.053202 | | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.067887 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.063285 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.059501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 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 : 9.7229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5390 % Double Excitation Contribution : 8.4610 % ||T1||/||T2|| : 3.2892 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 | 110 | | -0.276288 | | 1 3 | 2 1 | 111 | | -0.798518 | | 1 3 | 3 1 | 112 | | 0.354694 | | 3 1 | 1 2 | 32 | | -0.223262 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 44 2 3 | 44 154 | 25136 | 0.089151 | | 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | 0.107234 | | 4 1 2 1 | 7 43 1 3 | 100 153 | 25028 | 0.062382 | | 1 1 3 1 | 46 43 1 3 | 155 153 | 25083 | -0.073496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.191352 Printed all double excitations greater than 0.058176 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1519 % Double Excitation Contribution : 7.8481 % ||T1||/||T2|| : 3.4266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 111 | | -0.237808 | | 3 1 | 1 2 | 32 | | 0.838044 | | 3 1 | 2 2 | 33 | | -0.237683 | | 3 1 | 1 3 | 63 | | 0.284278 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.068784 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.057422 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.067565 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.072996 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.057065 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.062538 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.061516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.191992 Printed all double excitations greater than 0.056029 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1104608129 3.0057916204 2 0.3255441662 8.8585073851 3 0.3452512011 9.3947630813 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.346241065097402 @@ 3 2 -124.131157711767770 @@ 3 3 -124.111450676943065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4756 % Double Excitation Contribution (+/-): 0.1274 % / 0.3969 % ||T1||/||T2|| : 13.7734 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 | 63 | | 0.913186 | | 3 1 | 2 3 | 64 | | -0.366174 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | -0.015105 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.016597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199475 Printed all double excitations greater than 0.014483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1450 % Double Excitation Contribution (+/-): 0.7875 % / 2.0675 % ||T1||/||T2|| : 5.8332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 111 | | -0.210575 | | 3 1 | 1 2 | 32 | | 0.872756 | | 3 1 | 2 2 | 33 | | -0.300323 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.042067 | | 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.037554 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.041370 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | 0.039668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.197124 Printed all double excitations greater than 0.033794 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2390 % Double Excitation Contribution (+/-): 0.7467 % / 2.0143 % ||T1||/||T2|| : 5.9345 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 | 110 | | 0.292450 | | 1 3 | 2 1 | 111 | | 0.799338 | | 1 3 | 3 1 | 112 | | -0.390216 | | 3 1 | 1 2 | 32 | | 0.235194 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 44 2 3 | 44 154 | (-) 25136 | 0.043707 | | 3 1 1 1 | 13 44 3 3 | 75 154 | (-) 25167 | 0.049224 | | 1 1 3 1 | 46 43 1 3 | 155 153 | (-) 25083 | -0.034666 | | 3 1 2 2 | 23 26 1 1 | 71 119 | (+) 50279 | 0.038410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.197220 Printed all double excitations greater than 0.033233 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2429872316 6.6120189183 2 0.2446736201 6.6579078829 3 0.4783536307 13.0166644341 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.213714646374882 @@ 4 2 -124.212028257901224 @@ 4 3 -123.978348247281176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9246 % Double Excitation Contribution : 11.0754 % ||T1||/||T2|| : 2.8335 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 | 80 | | 0.635976 | | 2 3 | 2 1 | 81 | | -0.189316 | | 3 2 | 1 1 | 49 | | 0.636069 | | 3 2 | 2 1 | 50 | | -0.189344 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.100205 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.092780 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.092793 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.100193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.188600 Printed all double excitations greater than 0.066560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5748 % Double Excitation Contribution : 10.4252 % ||T1||/||T2|| : 2.9312 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 | 80 | | -0.638535 | | 3 2 | 1 1 | 49 | | 0.638592 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.089325 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.089316 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.089325 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.089316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9206 Printed all single excitations greater than 0.189288 Printed all double excitations greater than 0.064576 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3901 % Double Excitation Contribution : 10.6099 % ||T1||/||T2|| : 2.9026 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 | 80 | | 0.196606 | | 2 3 | 2 1 | 81 | | 0.632443 | | 3 2 | 1 1 | 49 | | 0.196636 | | 3 2 | 2 1 | 50 | | 0.632546 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.095919 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.086343 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.086330 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.095904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.189093 Printed all double excitations greater than 0.065146 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2409980917 6.5578916664 2 0.2443772902 6.6498443346 3 0.4789874435 13.0339113556 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.215703786341265 @@ 4 2 -124.212324587859015 @@ 4 3 -123.977714434559417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2869 % Double Excitation Contribution (+/-): 1.1269 % / 2.5862 % ||T1||/||T2|| : 5.0923 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 | 80 | | 0.661654 | | 3 2 | 1 1 | 49 | | 0.661693 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.043996 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.040128 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.040130 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.043993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.196252 Printed all double excitations greater than 0.038539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0365 % Double Excitation Contribution (+/-): 1.1524 % / 2.8111 % ||T1||/||T2|| : 4.9224 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 | 80 | | -0.661428 | | 3 2 | 1 1 | 49 | | 0.661490 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.050100 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.042371 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.042375 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.050096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.195996 Printed all double excitations greater than 0.039817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8152 % Double Excitation Contribution (+/-): 1.4060 % / 2.7789 % ||T1||/||T2|| : 4.7850 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 | 80 | | 0.198330 | | 2 3 | 2 1 | 81 | | 0.655909 | | 3 2 | 1 1 | 49 | | 0.198564 | | 3 2 | 2 1 | 50 | | 0.656658 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.049499 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.044532 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.044479 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.049442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195770 Printed all double excitations greater than 0.040914 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -124.4567018780145276 Iter. 1: Coupled cluster CCSD energy : -124.4388301720793777 Iter. 2: Coupled cluster CCSD energy : -124.4479577323596118 Iter. 3: Coupled cluster CCSD energy : -124.4546312534345134 Iter. 4: Coupled cluster CCSD energy : -124.4538816400437469 Iter. 5: Coupled cluster CCSD energy : -124.4540057410433462 Iter. 6: Coupled cluster CCSD energy : -124.4538889854421058 Iter. 7: Coupled cluster CCSD energy : -124.4538413894809423 Iter. 8: Coupled cluster CCSD energy : -124.4538361398454924 Iter. 9: Coupled cluster CCSD energy : -124.4538387990953510 Iter. 10: Coupled cluster CCSD energy : -124.4538366119543014 Iter. 11: Coupled cluster CCSD energy : -124.4538369106419964 Iter. 12: Coupled cluster CCSD energy : -124.4538367493039743 Iter. 13: Coupled cluster CCSD energy : -124.4538367838727737 Iter. 14: Coupled cluster CCSD energy : -124.4538366484858045 Iter. 15: Coupled cluster CCSD energy : -124.4538366331483843 Iter. 16: Coupled cluster CCSD energy : -124.4538366581348896 Iter. 17: Coupled cluster CCSD energy : -124.4538366585433806 CCSD energy converged to within 0.10D-07 is -124.453836658543 Final 2-norm of the CC vector function: 5.96123813D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0797962447 Total RSTAR energy: -124.4567018780 Total CCSD energy: -124.4538366585 +--------------------------------------------+ ! 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: 59270 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 0.2765044126 7.5240678062 2 0.2952608540 8.0344565410 3 0.3548523630 9.6560239864 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.177332245972380 @@ 1 2 -124.158575804520694 @@ 1 3 -124.098984295578944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9183 % Double Excitation Contribution : 8.0817 % ||T1||/||T2|| : 3.3725 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 | 166 | | 0.647361 | | 3 3 | 1 1 | 197 | | -0.647361 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.066177 | | 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | -0.066177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9203 Printed all single excitations greater than 0.191748 Printed all double excitations greater than 0.056857 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6300 % Double Excitation Contribution : 7.3700 % ||T1||/||T2|| : 3.5452 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 | 112 | | -0.332829 | | 1 1 | 3 3 | 113 | | 0.233141 | | 2 2 | 1 1 | 166 | | 0.566299 | | 3 3 | 1 1 | 197 | | 0.566299 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.074226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9011 Printed all single excitations greater than 0.192489 Printed all double excitations greater than 0.054296 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5438 % Double Excitation Contribution : 8.4562 % ||T1||/||T2|| : 3.2902 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 | 111 | | 0.617427 | | 1 1 | 2 3 | 112 | | 0.499656 | | 1 1 | 3 3 | 113 | | -0.201661 | | 2 2 | 1 1 | 166 | | 0.308589 | | 3 3 | 1 1 | 197 | | 0.308589 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.065848 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.079640 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.065848 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.079640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.191357 Printed all double excitations greater than 0.058159 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 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 0.2590630552 7.0494643286 2 0.2637773493 7.1777467972 3 0.2721909949 7.4066937404 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.194773603383453 @@ 1 2 -124.190059309259851 @@ 1 3 -124.181645663653384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9345 % Double Excitation Contribution (+/-): 0.2088 % / 0.8568 % ||T1||/||T2|| : 9.6358 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 | 111 | | 0.303937 | | 1 1 | 2 3 | 112 | | 0.733322 | | 1 1 | 3 3 | 113 | | -0.564249 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 57 56 | (-) 1652 | 0.005062 | | 1 1 1 1 | 2 1 3 2 | 112 56 | (-) 6272 | 0.007888 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | -0.007608 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | -0.005328 | | 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | 0.010880 | | 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | 0.008562 | | 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | 0.013416 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | -0.007949 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | -0.018680 | | 1 1 1 1 | 6 2 3 2 | 116 57 | (-) 6727 | 0.005419 | | 1 1 1 1 | 8 2 3 2 | 118 57 | (-) 6960 | -0.006447 | | 1 1 1 1 | 8 3 2 2 | 63 58 | (-) 2011 | -0.005068 | | 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | -0.007608 | | 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | 0.007320 | | 1 1 1 1 | 6 3 3 2 | 116 58 | (-) 6728 | -0.005454 | | 1 1 1 1 | 8 3 3 2 | 118 58 | (+) 6961 | 0.004186 | | 1 1 1 1 | 15 3 3 2 | 125 58 | (-) 7808 | -0.005578 | | 1 1 1 1 | 22 3 3 2 | 132 58 | (-) 8704 | -0.004864 | | 1 1 1 1 | 3 5 3 2 | 113 60 | (-) 6388 | -0.005251 | | 1 1 1 1 | 3 7 3 2 | 113 62 | (-) 6390 | -0.004814 | | 1 1 1 1 | 3 11 3 2 | 113 66 | (-) 6394 | -0.004287 | | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.013839 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.004448 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.005952 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.009792 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.008764 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.006350 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.010000 | | 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.008482 | | 1 1 1 1 | 13 2 3 3 | 123 112 | (-) 7615 | 0.006481 | | 1 1 1 1 | 15 2 3 3 | 125 112 | (-) 7862 | -0.005009 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.008901 | | 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | 0.004968 | | 1 1 1 1 | 11 3 3 3 | 121 113 | (-) 7373 | -0.004340 | | 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | -0.010621 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.006354 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.005273 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.011726 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.014521 | | 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | -0.004812 | | 2 1 2 1 | 3 2 1 2 | 168 57 | (+) 14085 | -0.005996 | | 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | -0.006708 | | 2 1 2 1 | 5 2 1 2 | 170 57 | (+) 14422 | -0.005113 | | 2 1 2 1 | 5 2 1 2 | 170 57 | (-) 14422 | -0.006612 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | -0.011309 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | -0.009387 | | 2 1 2 1 | 3 3 1 2 | 168 58 | (+) 14086 | 0.005371 | | 2 1 2 1 | 3 3 1 2 | 168 58 | (-) 14086 | 0.005284 | | 2 1 2 1 | 5 3 1 2 | 170 58 | (+) 14423 | 0.004300 | | 2 1 2 1 | 5 3 1 2 | 170 58 | (-) 14423 | 0.005326 | | 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.008859 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | -0.005567 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.006924 | | 2 1 2 1 | 5 3 1 3 | 170 113 | (-) 14478 | 0.004571 | | 2 1 2 1 | 5 8 1 3 | 170 118 | (-) 14483 | 0.004318 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.006354 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.005273 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.011726 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.014521 | | 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | -0.004812 | | 3 1 3 1 | 3 2 1 2 | 199 57 | (+) 19758 | -0.005996 | | 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | -0.006708 | | 3 1 3 1 | 5 2 1 2 | 201 57 | (+) 20157 | -0.005113 | | 3 1 3 1 | 5 2 1 2 | 201 57 | (-) 20157 | -0.006612 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | -0.011309 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | -0.009387 | | 3 1 3 1 | 3 3 1 2 | 199 58 | (+) 19759 | 0.005371 | | 3 1 3 1 | 3 3 1 2 | 199 58 | (-) 19759 | 0.005284 | | 3 1 3 1 | 5 3 1 2 | 201 58 | (+) 20158 | 0.004300 | | 3 1 3 1 | 5 3 1 2 | 201 58 | (-) 20158 | 0.005326 | | 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.008859 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | -0.005567 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.006924 | | 3 1 3 1 | 5 3 1 3 | 201 113 | (-) 20213 | 0.004571 | | 3 1 3 1 | 5 8 1 3 | 201 118 | (-) 20218 | 0.004318 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.005069 | | 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | -0.011921 | | 2 2 1 1 | 2 1 3 2 | 64 32 | (-) 27926 | 0.006190 | | 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | 0.010474 | | 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | 0.007286 | | 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | 0.007832 | | 2 2 1 1 | 2 2 3 2 | 64 33 | (-) 27927 | -0.004315 | | 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | -0.006287 | | 2 2 1 1 | 6 2 3 2 | 68 33 | (-) 28189 | -0.004996 | | 2 2 1 1 | 1 3 3 2 | 63 34 | (-) 27865 | 0.005410 | | 2 2 1 1 | 1 6 3 2 | 63 37 | (-) 27868 | 0.005573 | | 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | 0.012597 | | 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | 0.007128 | | 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | -0.006341 | | 1 2 2 1 | 2 1 1 2 | 95 32 | (-) 30375 | -0.005233 | | 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.009208 | | 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | 0.006537 | | 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | 0.004498 | | 1 2 2 1 | 3 2 1 3 | 96 64 | (-) 30502 | -0.004350 | | 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | -0.011921 | | 3 3 1 1 | 2 1 3 2 | 64 32 | (-) 41456 | 0.006190 | | 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | 0.010474 | | 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | 0.007286 | | 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | 0.007832 | | 3 3 1 1 | 2 2 3 2 | 64 33 | (-) 41457 | -0.004315 | | 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | -0.006287 | | 3 3 1 1 | 6 2 3 2 | 68 33 | (-) 41719 | -0.004996 | | 3 3 1 1 | 1 3 3 2 | 63 34 | (-) 41395 | 0.005410 | | 3 3 1 1 | 1 6 3 2 | 63 37 | (-) 41398 | 0.005573 | | 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | 0.012597 | | 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | 0.007128 | | 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | -0.006341 | | 1 3 3 1 | 2 1 1 2 | 111 32 | (-) 45545 | -0.005233 | | 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.009208 | | 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | 0.006537 | | 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | 0.004498 | | 1 3 3 1 | 3 2 1 3 | 112 64 | (-) 45688 | -0.004350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198932 Printed all double excitations greater than 0.004129 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6232 % Double Excitation Contribution (+/-): 0.9399 % / 1.4369 % ||T1||/||T2|| : 6.4088 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 | 112 | | -0.246412 | | 2 2 | 1 1 | 166 | | 0.626378 | | 3 3 | 1 1 | 197 | | 0.626378 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.033254 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.033254 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.036190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9214 Printed all single excitations greater than 0.197609 Printed all double excitations greater than 0.030834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2996 % Double Excitation Contribution (+/-): 0.7827 % / 1.9177 % ||T1||/||T2|| : 6.0026 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 | 166 | | 0.665055 | | 3 3 | 1 1 | 197 | | -0.665055 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.033856 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.034664 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.033856 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | 0.034664 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.045588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.197281 Printed all double excitations greater than 0.032866 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 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 0.2108784950 5.7382957494 2 0.3656593045 9.9500958257 3 0.3911279523 10.6431329850 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.242958163530105 @@ 2 2 -124.088177354006461 @@ 2 3 -124.062708706252891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5505 % Double Excitation Contribution : 6.4495 % ||T1||/||T2|| : 3.8086 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 | 63 | | 0.898301 | | 2 1 | 2 3 | 64 | | -0.268549 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.058542 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.061569 | | 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.058893 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.078980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.193443 Printed all double excitations greater than 0.050792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1718 % Double Excitation Contribution : 8.8282 % ||T1||/||T2|| : 3.2136 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 | 94 | | -0.301303 | | 1 2 | 2 1 | 95 | | -0.736702 | | 1 2 | 3 1 | 96 | | 0.426340 | | 2 1 | 1 2 | 32 | | -0.247249 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | 0.063075 | | 2 1 1 1 | 29 23 1 3 | 29 133 | 21677 | -0.063663 | | 1 1 2 1 | 37 21 1 3 | 130 131 | 21450 | 0.072270 | | 1 1 2 1 | 38 21 1 3 | 131 131 | 21451 | -0.090494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.190968 Printed all double excitations greater than 0.059425 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3634 % Double Excitation Contribution : 11.6366 % ||T1||/||T2|| : 2.7556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 95 | | -0.245125 | | 2 1 | 1 2 | 32 | | 0.820527 | | 2 1 | 2 2 | 33 | | -0.226902 | | 2 1 | 1 3 | 63 | | 0.222842 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.130958 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.140542 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.082552 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.086349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.188004 Printed all double excitations greater than 0.068225 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 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 0.1185089523 3.2247926323 2 0.3352722385 9.1232216978 3 0.3522789285 9.5859972713 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.335327706281618 @@ 2 2 -124.118564420006081 @@ 2 3 -124.101557730085759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3526 % Double Excitation Contribution (+/-): 0.0960 % / 0.5514 % ||T1||/||T2|| : 12.3881 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 | 63 | | 0.911912 | | 2 1 | 2 3 | 64 | | -0.365728 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.019398 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.019806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.016092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1655 % Double Excitation Contribution (+/-): 0.4828 % / 2.3517 % ||T1||/||T2|| : 5.8549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 95 | | -0.286660 | | 1 2 | 3 1 | 96 | | 0.207844 | | 2 1 | 1 2 | 32 | | 0.832049 | | 2 1 | 2 2 | 33 | | -0.288559 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.041794 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.046212 | | 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.035441 | | 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.050752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.197145 Printed all double excitations greater than 0.033672 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5841 % Double Excitation Contribution (+/-): 0.3960 % / 2.0200 % ||T1||/||T2|| : 6.3555 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 | 94 | | 0.300075 | | 1 2 | 2 1 | 95 | | 0.724351 | | 1 2 | 3 1 | 96 | | -0.439542 | | 2 1 | 1 2 | 32 | | 0.333184 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 38 21 1 3 | 131 131 | (-) 21451 | -0.040767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.197569 Printed all double excitations greater than 0.031086 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 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 0.2108784950 5.7382957494 2 0.3656593045 9.9500958257 3 0.3911279523 10.6431329850 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.242958163530091 @@ 3 2 -124.088177354006518 @@ 3 3 -124.062708706252891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5505 % Double Excitation Contribution : 6.4495 % ||T1||/||T2|| : 3.8086 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 | 63 | | 0.898301 | | 3 1 | 2 3 | 64 | | -0.268549 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.058542 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.061569 | | 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.058893 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.078980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.193443 Printed all double excitations greater than 0.050792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1718 % Double Excitation Contribution : 8.8282 % ||T1||/||T2|| : 3.2136 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 | 110 | | -0.301303 | | 1 3 | 2 1 | 111 | | -0.736702 | | 1 3 | 3 1 | 112 | | 0.426340 | | 3 1 | 1 2 | 32 | | -0.247249 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | 0.063075 | | 3 1 1 1 | 22 45 2 3 | 53 155 | 25309 | -0.063663 | | 1 1 3 1 | 45 43 1 3 | 154 153 | 25082 | 0.072270 | | 1 1 3 1 | 46 43 1 3 | 155 153 | 25083 | -0.090494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.190968 Printed all double excitations greater than 0.059425 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3634 % Double Excitation Contribution : 11.6366 % ||T1||/||T2|| : 2.7556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 111 | | -0.245125 | | 3 1 | 1 2 | 32 | | 0.820527 | | 3 1 | 2 2 | 33 | | -0.226902 | | 3 1 | 1 3 | 63 | | 0.222842 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.130958 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.140542 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.086349 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.082552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.188004 Printed all double excitations greater than 0.068225 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 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 0.1185089523 3.2247926323 2 0.3352722385 9.1232216978 3 0.3522789285 9.5859972713 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.335327706281618 @@ 3 2 -124.118564420006081 @@ 3 3 -124.101557730085801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3526 % Double Excitation Contribution (+/-): 0.0960 % / 0.5514 % ||T1||/||T2|| : 12.3881 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 | 63 | | 0.911912 | | 3 1 | 2 3 | 64 | | -0.365728 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.019398 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.019806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.016092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1655 % Double Excitation Contribution (+/-): 0.4828 % / 2.3517 % ||T1||/||T2|| : 5.8549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 111 | | -0.286660 | | 1 3 | 3 1 | 112 | | 0.207844 | | 3 1 | 1 2 | 32 | | 0.832049 | | 3 1 | 2 2 | 33 | | -0.288559 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.041794 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.046212 | | 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.035441 | | 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.050752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.197145 Printed all double excitations greater than 0.033672 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5841 % Double Excitation Contribution (+/-): 0.3960 % / 2.0200 % ||T1||/||T2|| : 6.3555 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 | 110 | | 0.300075 | | 1 3 | 2 1 | 111 | | 0.724351 | | 1 3 | 3 1 | 112 | | -0.439542 | | 3 1 | 1 2 | 32 | | 0.333184 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 46 43 1 3 | 155 153 | (-) 25083 | -0.040767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.197569 Printed all double excitations greater than 0.031086 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 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 0.2765053455 7.5240931914 2 0.2789374439 7.5902739574 3 0.4131445219 11.2422343193 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.177331313083783 @@ 4 2 -124.174899214610718 @@ 4 3 -124.040692136658507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0412 % Double Excitation Contribution : 8.9588 % ||T1||/||T2|| : 3.1878 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 | 80 | | 0.644261 | | 3 2 | 1 1 | 49 | | 0.644261 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.075003 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.065856 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.065856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9189 Printed all single excitations greater than 0.190831 Printed all double excitations greater than 0.059862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4322 % Double Excitation Contribution : 7.5678 % ||T1||/||T2|| : 3.4948 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 | 80 | | -0.649442 | | 3 2 | 1 1 | 49 | | 0.649442 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.056939 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.066666 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.056939 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.066666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9268 Printed all single excitations greater than 0.192283 Printed all double excitations greater than 0.055019 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.4003 % Double Excitation Contribution : 86.5997 % ||T1||/||T2|| : 0.3934 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 | 80 | | 0.077526 | | 3 2 | 1 1 | 49 | | 0.077526 | | 4 1 | 1 3 | 33 | | -0.327742 | | 4 1 | 2 3 | 34 | | -0.106926 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.783688 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.287386 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.287386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.073213 Printed all double excitations greater than 0.186118 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 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 0.2721902280 7.4066728736 2 0.2761638809 7.5148014693 3 0.3949512710 10.7471707784 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.181646430494666 @@ 4 2 -124.177672777597195 @@ 4 3 -124.058885387578258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2996 % Double Excitation Contribution (+/-): 0.7827 % / 1.9178 % ||T1||/||T2|| : 6.0026 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 | 80 | | 0.665059 | | 3 2 | 1 1 | 49 | | 0.665059 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.033855 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.034667 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.033855 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.034667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.197281 Printed all double excitations greater than 0.032866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8074 % Double Excitation Contribution (+/-): 0.7937 % / 2.3988 % ||T1||/||T2|| : 5.5066 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 | 80 | | -0.664534 | | 3 2 | 1 1 | 49 | | 0.664534 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.043310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.196782 Printed all double excitations greater than 0.035736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7272 % Double Excitation Contribution (+/-): 3.3213 % / 89.9515 % ||T1||/||T2|| : 0.2686 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 | 80 | | -0.177099 | | 3 2 | 1 1 | 49 | | 0.177099 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.795996 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.309317 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.309317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.051874 Printed all double excitations greater than 0.193156 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -124.4538366585433806 Iter. 1: Coupled cluster CC3 energy : -124.4720840808885356 Iter. 2: Coupled cluster CC3 energy : -124.4710067499112824 Iter. 3: Coupled cluster CC3 energy : -124.4720688162434925 Iter. 4: Coupled cluster CC3 energy : -124.4726404080090418 Iter. 5: Coupled cluster CC3 energy : -124.4726208219453696 Iter. 6: Coupled cluster CC3 energy : -124.4725724188050009 Iter. 7: Coupled cluster CC3 energy : -124.4725875074821033 Iter. 8: Coupled cluster CC3 energy : -124.4725857316073530 Iter. 9: Coupled cluster CC3 energy : -124.4725855733545643 Iter. 10: Coupled cluster CC3 energy : -124.4725859297024471 Iter. 11: Coupled cluster CC3 energy : -124.4725859778948092 Iter. 12: Coupled cluster CC3 energy : -124.4725859871690403 CC3 energy converged to within 0.10D-07 is -124.472585987169 Final 2-norm of the CC vector function: 1.00366014D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0797962447 Total RSTAR energy: -124.4538366585 Total CC3 energy: -124.4725859872 +--------------------------------------------+ ! 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: 59270 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= 0.354852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2547606943 6.9323911350 2 0.2641083921 7.1867549317 3 0.3447888161 9.3821809465 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.217825292837773 @@ 1 2 -124.208477595025997 @@ 1 3 -124.127797171058617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4795 % Double Excitation Contribution : 15.5205 % ||T1||/||T2|| : 2.3330 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 | 166 | | 0.616511 | | 2 2 | 2 1 | 167 | | -0.191473 | | 3 3 | 1 1 | 197 | | -0.616511 | | 3 3 | 2 1 | 198 | | 0.191473 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 2 1 3 | 166 112 | 13807 | -0.091535 | | 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.098607 | | 3 1 3 1 | 1 2 1 3 | 197 112 | 19418 | 0.091535 | | 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | -0.098607 | | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.109776 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.109776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.183825 Printed all double excitations greater than 0.078792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.7789 % Double Excitation Contribution : 18.2211 % ||T1||/||T2|| : 2.1185 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 | 112 | | -0.277892 | | 1 1 | 3 3 | 113 | | 0.194974 | | 2 2 | 1 1 | 166 | | 0.548704 | | 3 3 | 1 1 | 197 | | 0.548704 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 2 1 3 | 166 112 | 13807 | -0.085974 | | 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.086935 | | 3 1 3 1 | 1 2 1 3 | 197 112 | 19418 | -0.085974 | | 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.086935 | | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.106683 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.196543 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.106683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8993 Printed all single excitations greater than 0.180863 Printed all double excitations greater than 0.085372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4052 % Double Excitation Contribution : 11.5948 % ||T1||/||T2|| : 2.7613 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 | 111 | | 0.662098 | | 1 1 | 2 3 | 112 | | 0.544225 | | 1 1 | 3 3 | 113 | | -0.240078 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.086818 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.095430 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.086818 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.095430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9086 Printed all single excitations greater than 0.188048 Printed all double excitations greater than 0.068102 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= 0.344789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254924 6.936838 2 0.264412 7.195006 3 0.344860 9.384119 Converged root to diff. -0.000071 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.127725933626451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5429 % Double Excitation Contribution : 15.4571 % ||T1||/||T2|| : 2.3387 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 | 166 | | 0.616766 | | 2 2 | 2 1 | 167 | | -0.191469 | | 3 3 | 1 1 | 197 | | -0.616766 | | 3 3 | 2 1 | 198 | | 0.191469 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 2 1 3 | 166 112 | 13807 | -0.091301 | | 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.098406 | | 3 1 3 1 | 1 2 1 3 | 197 112 | 19418 | 0.091301 | | 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | -0.098406 | | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.109304 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.109304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.183894 Printed all double excitations greater than 0.078631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.9073 % Double Excitation Contribution : 18.0927 % ||T1||/||T2|| : 2.1277 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 | 112 | | -0.278112 | | 1 1 | 3 3 | 113 | | 0.195143 | | 2 2 | 1 1 | 166 | | 0.549166 | | 3 3 | 1 1 | 197 | | 0.549166 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 2 1 3 | 166 112 | 13807 | -0.085671 | | 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.086695 | | 3 1 3 1 | 1 2 1 3 | 197 112 | 19418 | -0.085671 | | 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.086695 | | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.106138 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.195239 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.106138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8994 Printed all single excitations greater than 0.181005 Printed all double excitations greater than 0.085071 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4239 % Double Excitation Contribution : 11.5761 % ||T1||/||T2|| : 2.7638 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 | 111 | | 0.662000 | | 1 1 | 2 3 | 112 | | 0.543931 | | 1 1 | 3 3 | 113 | | -0.239893 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.086739 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.095387 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.086739 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.095387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9082 Printed all single excitations greater than 0.188068 Printed all double excitations greater than 0.068047 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= 0.264412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256198 6.971492 2 0.266625 7.255241 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= 0.266625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256163 6.970561 2 0.266571 7.253761 Converged root to diff. 0.000054 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.206015184819734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0240 % Double Excitation Contribution : 14.9760 % ||T1||/||T2|| : 2.3827 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 | 166 | | 0.618730 | | 2 2 | 2 1 | 167 | | -0.191301 | | 3 3 | 1 1 | 197 | | -0.618730 | | 3 3 | 2 1 | 198 | | 0.191301 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 2 1 3 | 166 112 | 13807 | -0.089300 | | 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.096805 | | 3 1 3 1 | 1 2 1 3 | 197 112 | 19418 | 0.089300 | | 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | -0.096805 | | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.105978 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.105978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.184417 Printed all double excitations greater than 0.077398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8170 % Double Excitation Contribution : 17.1830 % ||T1||/||T2|| : 2.1954 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 | 112 | | -0.279485 | | 1 1 | 3 3 | 113 | | 0.196317 | | 2 2 | 1 1 | 166 | | 0.552416 | | 3 3 | 1 1 | 197 | | 0.552416 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 2 1 3 | 166 112 | 13807 | -0.083368 | | 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.084868 | | 3 1 3 1 | 1 2 1 3 | 197 112 | 19418 | -0.083368 | | 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.084868 | | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.102200 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.186059 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.102200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9004 Printed all single excitations greater than 0.182008 Printed all double excitations greater than 0.082905 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.256163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256316 6.974707 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.256316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256315 6.974686 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 -124.216270996782868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0813 % Double Excitation Contribution : 14.9187 % ||T1||/||T2|| : 2.3881 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 | 166 | | 0.618953 | | 2 2 | 2 1 | 167 | | -0.191323 | | 3 3 | 1 1 | 197 | | -0.618953 | | 3 3 | 2 1 | 198 | | 0.191323 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 2 1 3 | 166 112 | 13807 | -0.089105 | | 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.096624 | | 3 1 3 1 | 1 2 1 3 | 197 112 | 19418 | 0.089105 | | 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | -0.096624 | | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.105562 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.105562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.184479 Printed all double excitations greater than 0.077249 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 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= 0.272191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2484787696 6.7614512665 2 0.2545573986 6.9268591767 3 0.2558557272 6.9621884958 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.224107217609870 @@ 1 2 -124.218028588573034 @@ 1 3 -124.216730259944271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3415 % Double Excitation Contribution (+/-): 2.8352 % / 2.8233 % ||T1||/||T2|| : 4.0832 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 | 166 | | 0.647522 | | 2 2 | 2 1 | 167 | | -0.195403 | | 3 3 | 1 1 | 197 | | 0.647522 | | 3 3 | 2 1 | 198 | | -0.195403 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.050879 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.049768 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.050879 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.049768 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.091595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.194259 Printed all double excitations greater than 0.047575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0358 % Double Excitation Contribution (+/-): 1.7054 % / 4.2587 % ||T1||/||T2|| : 3.9707 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 | 166 | | 0.650188 | | 2 2 | 2 1 | 167 | | -0.197819 | | 3 3 | 1 1 | 197 | | -0.650188 | | 3 3 | 2 1 | 198 | | 0.197819 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.050516 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.051385 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.050516 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | 0.051385 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.099956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.193944 Printed all double excitations greater than 0.048843 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4731 % Double Excitation Contribution (+/-): 0.3118 % / 1.2151 % ||T1||/||T2|| : 8.0306 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 | 111 | | 0.309821 | | 1 1 | 2 3 | 112 | | 0.744641 | | 1 1 | 3 3 | 113 | | -0.559304 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 57 56 | (-) 1652 | 0.005359 | | 1 1 1 1 | 2 1 3 2 | 112 56 | (-) 6272 | 0.008586 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | -0.008362 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | -0.006198 | | 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | 0.013031 | | 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | 0.009139 | | 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | 0.015629 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | -0.009591 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | -0.020704 | | 1 1 1 1 | 6 2 3 2 | 116 57 | (-) 6727 | 0.005579 | | 1 1 1 1 | 8 2 3 2 | 118 57 | (-) 6960 | -0.006864 | | 1 1 1 1 | 8 3 2 2 | 63 58 | (-) 2011 | -0.005313 | | 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | -0.009094 | | 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | 0.008123 | | 1 1 1 1 | 6 3 3 2 | 116 58 | (-) 6728 | -0.005793 | | 1 1 1 1 | 15 3 3 2 | 125 58 | (-) 7808 | -0.005601 | | 1 1 1 1 | 3 5 3 2 | 113 60 | (-) 6388 | -0.005966 | | 1 1 1 1 | 3 7 3 2 | 113 62 | (-) 6390 | -0.005272 | | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.015618 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.006282 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.010845 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.009657 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.006714 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.010834 | | 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.008888 | | 1 1 1 1 | 13 2 3 3 | 123 112 | (-) 7615 | 0.006818 | | 1 1 1 1 | 15 2 3 3 | 125 112 | (-) 7862 | -0.005166 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.010042 | | 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | 0.005617 | | 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | -0.011194 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.007546 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.010696 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.017833 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.023201 | | 2 1 2 1 | 2 2 1 2 | 167 57 | (+) 13918 | -0.005826 | | 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | -0.008061 | | 2 1 2 1 | 3 2 1 2 | 168 57 | (+) 14085 | -0.006973 | | 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | -0.008612 | | 2 1 2 1 | 5 2 1 2 | 170 57 | (+) 14422 | -0.005389 | | 2 1 2 1 | 5 2 1 2 | 170 57 | (-) 14422 | -0.006857 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | -0.012497 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | -0.017437 | | 2 1 2 1 | 2 3 1 2 | 167 58 | (-) 13919 | 0.005149 | | 2 1 2 1 | 3 3 1 2 | 168 58 | (+) 14086 | 0.005468 | | 2 1 2 1 | 3 3 1 2 | 168 58 | (-) 14086 | 0.006958 | | 2 1 2 1 | 5 3 1 2 | 170 58 | (-) 14423 | 0.005213 | | 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | 0.008961 | | 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.008619 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (+) 13973 | -0.005428 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | -0.006674 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | -0.005432 | | 2 1 2 1 | 5 3 1 3 | 170 113 | (-) 14478 | 0.004952 | | 2 1 2 1 | 1 5 1 3 | 166 115 | (+) 13810 | -0.005048 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.007546 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.010696 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.017833 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.023201 | | 3 1 3 1 | 2 2 1 2 | 198 57 | (+) 19560 | -0.005826 | | 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | -0.008061 | | 3 1 3 1 | 3 2 1 2 | 199 57 | (+) 19758 | -0.006973 | | 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | -0.008612 | | 3 1 3 1 | 5 2 1 2 | 201 57 | (+) 20157 | -0.005389 | | 3 1 3 1 | 5 2 1 2 | 201 57 | (-) 20157 | -0.006857 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | -0.012497 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | -0.017437 | | 3 1 3 1 | 2 3 1 2 | 198 58 | (-) 19561 | 0.005149 | | 3 1 3 1 | 3 3 1 2 | 199 58 | (+) 19759 | 0.005468 | | 3 1 3 1 | 3 3 1 2 | 199 58 | (-) 19759 | 0.006958 | | 3 1 3 1 | 5 3 1 2 | 201 58 | (-) 20158 | 0.005213 | | 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | 0.008961 | | 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.008619 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (+) 19615 | -0.005428 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | -0.006674 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.005432 | | 3 1 3 1 | 5 3 1 3 | 201 113 | (-) 20213 | 0.004952 | | 3 1 3 1 | 1 5 1 3 | 197 115 | (+) 19421 | -0.005048 | | 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | -0.019532 | | 2 2 1 1 | 2 1 3 2 | 64 32 | (-) 27926 | 0.009350 | | 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | 0.011527 | | 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | 0.007604 | | 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | 0.011121 | | 2 2 1 1 | 2 2 3 2 | 64 33 | (-) 27927 | -0.005542 | | 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | -0.006754 | | 2 2 1 1 | 6 2 3 2 | 68 33 | (-) 28189 | -0.005143 | | 2 2 1 1 | 1 3 3 2 | 63 34 | (-) 27865 | 0.006585 | | 2 2 1 1 | 1 6 3 2 | 63 37 | (-) 27868 | 0.006043 | | 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | 0.013348 | | 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | 0.007239 | | 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | -0.006641 | | 1 2 2 1 | 2 1 1 2 | 95 32 | (-) 30375 | -0.007164 | | 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.014974 | | 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | 0.008957 | | 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | 0.007302 | | 1 2 2 1 | 3 2 1 3 | 96 64 | (-) 30502 | -0.005575 | | 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | -0.019532 | | 3 3 1 1 | 2 1 3 2 | 64 32 | (-) 41456 | 0.009350 | | 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | 0.011527 | | 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | 0.007604 | | 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | 0.011121 | | 3 3 1 1 | 2 2 3 2 | 64 33 | (-) 41457 | -0.005542 | | 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | -0.006754 | | 3 3 1 1 | 6 2 3 2 | 68 33 | (-) 41719 | -0.005143 | | 3 3 1 1 | 1 3 3 2 | 63 34 | (-) 41395 | 0.006585 | | 3 3 1 1 | 1 6 3 2 | 63 37 | (-) 41398 | 0.006043 | | 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | 0.013348 | | 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | 0.007239 | | 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | -0.006641 | | 1 3 3 1 | 2 1 1 2 | 111 32 | (-) 45545 | -0.007164 | | 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.014974 | | 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | 0.008957 | | 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | 0.007302 | | 1 3 3 1 | 3 2 1 3 | 112 64 | (-) 45688 | -0.005575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198467 Printed all double excitations greater than 0.004943 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= 0.255856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248631 6.765589 2 0.254747 6.932011 3 0.255931 6.964237 Converged root to diff. -0.000075 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.216654987467749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3862 % Double Excitation Contribution (+/-): 2.8042 % / 2.8096 % ||T1||/||T2|| : 4.1004 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 | 166 | | 0.647616 | | 2 2 | 2 1 | 167 | | -0.195315 | | 3 3 | 1 1 | 197 | | 0.647616 | | 3 3 | 2 1 | 198 | | -0.195315 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.050711 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.049620 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.050711 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.049620 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.090734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.194305 Printed all double excitations greater than 0.047387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0821 % Double Excitation Contribution (+/-): 1.6930 % / 4.2250 % ||T1||/||T2|| : 3.9872 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 | 166 | | 0.650385 | | 2 2 | 2 1 | 167 | | -0.197744 | | 3 3 | 1 1 | 197 | | -0.650385 | | 3 3 | 2 1 | 198 | | 0.197744 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.050329 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.051241 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.050329 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | 0.051241 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.099144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.193992 Printed all double excitations greater than 0.048654 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4774 % Double Excitation Contribution (+/-): 0.3107 % / 1.2119 % ||T1||/||T2|| : 8.0422 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 | 111 | | 0.309812 | | 1 1 | 2 3 | 112 | | 0.744589 | | 1 1 | 3 3 | 113 | | -0.559340 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 57 56 | (-) 1652 | 0.005353 | | 1 1 1 1 | 2 1 3 2 | 112 56 | (-) 6272 | 0.008585 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | -0.008348 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | -0.006194 | | 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | 0.013012 | | 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | 0.009135 | | 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | 0.015611 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | -0.009580 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | -0.020689 | | 1 1 1 1 | 6 2 3 2 | 116 57 | (-) 6727 | 0.005578 | | 1 1 1 1 | 8 2 3 2 | 118 57 | (-) 6960 | -0.006863 | | 1 1 1 1 | 8 3 2 2 | 63 58 | (-) 2011 | -0.005310 | | 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | -0.009088 | | 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | 0.008124 | | 1 1 1 1 | 6 3 3 2 | 116 58 | (-) 6728 | -0.005790 | | 1 1 1 1 | 15 3 3 2 | 125 58 | (-) 7808 | -0.005603 | | 1 1 1 1 | 3 5 3 2 | 113 60 | (-) 6388 | -0.005962 | | 1 1 1 1 | 3 7 3 2 | 113 62 | (-) 6390 | -0.005270 | | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.015611 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.006279 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.010840 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.009654 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.006713 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | -0.010829 | | 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.008886 | | 1 1 1 1 | 13 2 3 3 | 123 112 | (-) 7615 | 0.006816 | | 1 1 1 1 | 15 2 3 3 | 125 112 | (-) 7862 | -0.005165 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.010040 | | 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | 0.005612 | | 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | -0.011192 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.007501 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.010675 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.017749 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.023116 | | 2 1 2 1 | 2 2 1 2 | 167 57 | (+) 13918 | -0.005799 | | 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | -0.008033 | | 2 1 2 1 | 3 2 1 2 | 168 57 | (+) 14085 | -0.006958 | | 2 1 2 1 | 3 2 1 2 | 168 57 | (-) 14085 | -0.008600 | | 2 1 2 1 | 5 2 1 2 | 170 57 | (+) 14422 | -0.005386 | | 2 1 2 1 | 5 2 1 2 | 170 57 | (-) 14422 | -0.006855 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | -0.012433 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | -0.017417 | | 2 1 2 1 | 2 3 1 2 | 167 58 | (-) 13919 | 0.005148 | | 2 1 2 1 | 3 3 1 2 | 168 58 | (+) 14086 | 0.005457 | | 2 1 2 1 | 3 3 1 2 | 168 58 | (-) 14086 | 0.006954 | | 2 1 2 1 | 5 3 1 2 | 170 58 | (-) 14423 | 0.005212 | | 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | 0.008990 | | 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.008555 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (+) 13973 | -0.005429 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | -0.006632 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | -0.005472 | | 2 1 2 1 | 5 3 1 3 | 170 113 | (-) 14478 | 0.004948 | | 2 1 2 1 | 1 5 1 3 | 166 115 | (+) 13810 | -0.005048 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.007501 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.010675 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.017749 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.023116 | | 3 1 3 1 | 2 2 1 2 | 198 57 | (+) 19560 | -0.005799 | | 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | -0.008033 | | 3 1 3 1 | 3 2 1 2 | 199 57 | (+) 19758 | -0.006958 | | 3 1 3 1 | 3 2 1 2 | 199 57 | (-) 19758 | -0.008600 | | 3 1 3 1 | 5 2 1 2 | 201 57 | (+) 20157 | -0.005386 | | 3 1 3 1 | 5 2 1 2 | 201 57 | (-) 20157 | -0.006855 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | -0.012433 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | -0.017417 | | 3 1 3 1 | 2 3 1 2 | 198 58 | (-) 19561 | 0.005148 | | 3 1 3 1 | 3 3 1 2 | 199 58 | (+) 19759 | 0.005457 | | 3 1 3 1 | 3 3 1 2 | 199 58 | (-) 19759 | 0.006954 | | 3 1 3 1 | 5 3 1 2 | 201 58 | (-) 20158 | 0.005212 | | 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | 0.008990 | | 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.008555 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (+) 19615 | -0.005429 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | -0.006632 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.005472 | | 3 1 3 1 | 5 3 1 3 | 201 113 | (-) 20213 | 0.004948 | | 3 1 3 1 | 1 5 1 3 | 197 115 | (+) 19421 | -0.005048 | | 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | -0.019493 | | 2 2 1 1 | 2 1 3 2 | 64 32 | (-) 27926 | 0.009341 | | 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | 0.011524 | | 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | 0.007606 | | 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | 0.011105 | | 2 2 1 1 | 2 2 3 2 | 64 33 | (-) 27927 | -0.005541 | | 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | -0.006752 | | 2 2 1 1 | 6 2 3 2 | 68 33 | (-) 28189 | -0.005144 | | 2 2 1 1 | 1 3 3 2 | 63 34 | (-) 27865 | 0.006574 | | 2 2 1 1 | 1 6 3 2 | 63 37 | (-) 27868 | 0.006040 | | 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | 0.013340 | | 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | 0.007236 | | 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | -0.006639 | | 1 2 2 1 | 2 1 1 2 | 95 32 | (-) 30375 | -0.007152 | | 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.014927 | | 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | 0.008923 | | 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | 0.007287 | | 1 2 2 1 | 3 2 1 3 | 96 64 | (-) 30502 | -0.005564 | | 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | -0.019493 | | 3 3 1 1 | 2 1 3 2 | 64 32 | (-) 41456 | 0.009341 | | 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | 0.011524 | | 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | 0.007606 | | 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | 0.011105 | | 3 3 1 1 | 2 2 3 2 | 64 33 | (-) 41457 | -0.005541 | | 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | -0.006752 | | 3 3 1 1 | 6 2 3 2 | 68 33 | (-) 41719 | -0.005144 | | 3 3 1 1 | 1 3 3 2 | 63 34 | (-) 41395 | 0.006574 | | 3 3 1 1 | 1 6 3 2 | 63 37 | (-) 41398 | 0.006040 | | 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | 0.013340 | | 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | 0.007236 | | 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | -0.006639 | | 1 3 3 1 | 2 1 1 2 | 111 32 | (-) 45545 | -0.007152 | | 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.014927 | | 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | 0.008923 | | 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | 0.007287 | | 1 3 3 1 | 3 2 1 3 | 112 64 | (-) 45688 | -0.005564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.198472 Printed all double excitations greater than 0.004936 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= 0.254747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248619 6.765257 2 0.254735 6.931689 Converged root to diff. 0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.217851098870597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3862 % Double Excitation Contribution (+/-): 2.8042 % / 2.8096 % ||T1||/||T2|| : 4.1004 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 | 166 | | 0.647616 | | 2 2 | 2 1 | 167 | | -0.195315 | | 3 3 | 1 1 | 197 | | 0.647616 | | 3 3 | 2 1 | 198 | | -0.195315 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.050711 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.049620 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.050711 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.049620 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.090734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.194305 Printed all double excitations greater than 0.047387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0821 % Double Excitation Contribution (+/-): 1.6930 % / 4.2250 % ||T1||/||T2|| : 3.9872 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 | 166 | | 0.650385 | | 2 2 | 2 1 | 167 | | -0.197744 | | 3 3 | 1 1 | 197 | | -0.650385 | | 3 3 | 2 1 | 198 | | 0.197744 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.050329 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.051241 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.050329 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | 0.051241 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.099144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.193992 Printed all double excitations greater than 0.048654 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.248619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248703 6.767551 Converged root to diff. -0.000084 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.223883065494633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4054 % Double Excitation Contribution (+/-): 2.7915 % / 2.8031 % ||T1||/||T2|| : 4.1078 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 | 166 | | 0.647693 | | 2 2 | 2 1 | 167 | | -0.195282 | | 3 3 | 1 1 | 197 | | 0.647693 | | 3 3 | 2 1 | 198 | | -0.195282 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.050638 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | -0.049548 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.050638 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.049548 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.090391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.194325 Printed all double excitations greater than 0.047306 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 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= 0.391128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2075482523 5.6476752352 2 0.3528484405 9.6014944837 3 0.3705495299 10.0831656267 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.265037734877239 @@ 2 2 -124.119737546619461 @@ 2 3 -124.102036457277322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2258 % Double Excitation Contribution : 8.7742 % ||T1||/||T2|| : 3.2245 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 | 63 | | 0.886795 | | 2 1 | 2 3 | 64 | | -0.260134 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.064383 | | 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.071107 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.094316 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.072290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9367 Printed all single excitations greater than 0.191024 Printed all double excitations greater than 0.059242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.6198 % Double Excitation Contribution : 21.3802 % ||T1||/||T2|| : 1.9176 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 | 94 | | -0.263217 | | 1 2 | 2 1 | 95 | | -0.577649 | | 1 2 | 3 1 | 96 | | 0.363614 | | 2 1 | 1 2 | 32 | | -0.456602 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.116030 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.104379 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.193936 | | 1 1 2 1 | 37 21 1 3 | 130 131 | 21450 | 0.093431 | | 1 1 2 1 | 38 21 1 3 | 131 131 | 21451 | -0.108032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9089 Printed all single excitations greater than 0.177336 Printed all double excitations greater than 0.092477 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.9219 % Double Excitation Contribution : 23.0781 % ||T1||/||T2|| : 1.8257 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 | 94 | | -0.185862 | | 1 2 | 2 1 | 95 | | -0.419205 | | 1 2 | 3 1 | 96 | | 0.261892 | | 2 1 | 1 2 | 32 | | 0.620662 | | 2 1 | 1 3 | 63 | | 0.221742 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.147520 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.144522 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.150442 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.156986 | | 4 3 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.098411 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.104955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9077 Printed all single excitations greater than 0.175410 Printed all double excitations greater than 0.096079 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= 0.370550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207634 5.650016 2 0.353116 9.608770 3 0.370895 10.092571 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= 0.370895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207633 5.649978 2 0.353111 9.608650 3 0.370890 10.092419 Converged root to diff. 0.000006 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.101696392654517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2648 % Double Excitation Contribution : 8.7352 % ||T1||/||T2|| : 3.2323 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 | 63 | | 0.887004 | | 2 1 | 2 3 | 64 | | -0.260233 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.063859 | | 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.070922 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.094106 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.071815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.191065 Printed all double excitations greater than 0.059111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.9323 % Double Excitation Contribution : 21.0677 % ||T1||/||T2|| : 1.9356 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 | 94 | | -0.264851 | | 1 2 | 2 1 | 95 | | -0.582072 | | 1 2 | 3 1 | 96 | | 0.366013 | | 2 1 | 1 2 | 32 | | -0.451973 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.114704 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.103230 | | 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | 0.092237 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.190450 | | 1 1 2 1 | 37 21 1 3 | 130 131 | 21450 | 0.093522 | | 1 1 2 1 | 38 21 1 3 | 131 131 | 21451 | -0.108288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9145 Printed all single excitations greater than 0.177688 Printed all double excitations greater than 0.091799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.0933 % Double Excitation Contribution : 22.9067 % ||T1||/||T2|| : 1.8345 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 | 94 | | -0.184011 | | 1 2 | 2 1 | 95 | | -0.415453 | | 1 2 | 3 1 | 96 | | 0.259324 | | 2 1 | 1 2 | 32 | | 0.625588 | | 2 1 | 1 3 | 63 | | 0.222657 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.148392 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.145518 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.148918 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.156623 | | 4 3 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.096434 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.104138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9081 Printed all single excitations greater than 0.175606 Printed all double excitations greater than 0.095722 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= 0.353111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207706 5.651958 2 0.353332 9.614650 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= 0.353332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207705 5.651935 2 0.353329 9.614577 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.119256776766719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2971 % Double Excitation Contribution : 8.7029 % ||T1||/||T2|| : 3.2389 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 | 63 | | 0.887178 | | 2 1 | 2 3 | 64 | | -0.260321 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.063433 | | 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.070768 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.093939 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.071426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.191099 Printed all double excitations greater than 0.059001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.1832 % Double Excitation Contribution : 20.8168 % ||T1||/||T2|| : 1.9503 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 | 94 | | -0.265902 | | 1 2 | 2 1 | 95 | | -0.585905 | | 1 2 | 3 1 | 96 | | 0.367841 | | 2 1 | 1 2 | 32 | | -0.448069 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.113772 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.102331 | | 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | 0.092196 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.187508 | | 1 1 2 1 | 37 21 1 3 | 130 131 | 21450 | 0.093630 | | 1 1 2 1 | 38 21 1 3 | 131 131 | 21451 | -0.108546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9153 Printed all single excitations greater than 0.177970 Printed all double excitations greater than 0.091251 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208259 5.667019 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208257 5.666971 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.264328629910040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5311 % Double Excitation Contribution : 8.4689 % ||T1||/||T2|| : 3.2875 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 | 63 | | 0.888395 | | 2 1 | 2 3 | 64 | | -0.261090 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.060296 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.058946 | | 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.069624 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.092688 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.068523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.191344 Printed all double excitations greater than 0.058203 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 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= 0.352279 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1201089244 3.2683300899 2 0.3200367715 8.7086435503 3 0.3455050445 9.4016705131 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.352477062733342 @@ 2 2 -124.152549215678647 @@ 2 3 -124.127080942640887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0403 % Double Excitation Contribution (+/-): 0.1636 % / 0.7961 % ||T1||/||T2|| : 10.1585 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 | 63 | | 0.913430 | | 2 1 | 2 3 | 64 | | -0.359523 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.022348 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.021922 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.020100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199038 Printed all double excitations greater than 0.019593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1207 % Double Excitation Contribution (+/-): 1.6117 % / 6.2676 % ||T1||/||T2|| : 3.4193 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 | 32 | | 0.865127 | | 2 1 | 2 2 | 33 | | -0.304632 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.063487 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.067758 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.080933 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.099906 | | 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.058168 | | 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.073444 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.071456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.191959 Printed all double excitations greater than 0.056140 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8050 % Double Excitation Contribution (+/-): 0.9443 % / 4.2507 % ||T1||/||T2|| : 4.2719 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 | 94 | | 0.335262 | | 1 2 | 2 1 | 95 | | 0.731953 | | 1 2 | 3 1 | 96 | | -0.481698 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 22 1 3 | 20 132 | (-) 21504 | 0.053414 | | 2 1 1 1 | 20 22 2 3 | 51 132 | (-) 21535 | 0.048872 | | 1 1 2 1 | 37 21 1 3 | 130 131 | (-) 21450 | 0.046843 | | 1 1 2 1 | 38 21 1 3 | 131 131 | (-) 21451 | -0.060737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.194736 Printed all double excitations greater than 0.045585 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= 0.345505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120117 3.268539 2 0.320151 8.711760 3 0.345545 9.402750 Converged root to diff. -0.000040 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.127041287202275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0415 % Double Excitation Contribution (+/-): 0.1633 % / 0.7953 % ||T1||/||T2|| : 10.1650 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 | 63 | | 0.913423 | | 2 1 | 2 3 | 64 | | -0.359551 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.022354 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.021928 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.020067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199039 Printed all double excitations greater than 0.019581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1711 % Double Excitation Contribution (+/-): 1.5978 % / 6.2311 % ||T1||/||T2|| : 3.4312 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 | 32 | | 0.865169 | | 2 1 | 2 2 | 33 | | -0.304650 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.063418 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.067702 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.080317 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.099222 | | 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.058055 | | 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.073354 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.070993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.192012 Printed all double excitations greater than 0.055960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8243 % Double Excitation Contribution (+/-): 0.9396 % / 4.2361 % ||T1||/||T2|| : 4.2803 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 | 94 | | 0.335103 | | 1 2 | 2 1 | 95 | | 0.731947 | | 1 2 | 3 1 | 96 | | -0.481521 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 22 1 3 | 20 132 | (-) 21504 | 0.053275 | | 2 1 1 1 | 20 22 2 3 | 51 132 | (-) 21535 | 0.048714 | | 1 1 2 1 | 37 21 1 3 | 130 131 | (-) 21450 | 0.046773 | | 1 1 2 1 | 38 21 1 3 | 131 131 | (-) 21451 | -0.060655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.194756 Printed all double excitations greater than 0.045500 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= 0.320151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120149 3.269423 2 0.320540 8.722343 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= 0.320540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120149 3.269427 2 0.320542 8.722381 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 -124.152044358486265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0471 % Double Excitation Contribution (+/-): 0.1619 % / 0.7910 % ||T1||/||T2|| : 10.1950 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 | 63 | | 0.913400 | | 2 1 | 2 3 | 64 | | -0.359657 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.022328 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.021917 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.019909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199045 Printed all double excitations greater than 0.019524 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3682 % Double Excitation Contribution (+/-): 1.5376 % / 6.0941 % ||T1||/||T2|| : 3.4790 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 | 32 | | 0.865499 | | 2 1 | 2 2 | 33 | | -0.304779 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.063471 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.067775 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.077533 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.096401 | | 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.057723 | | 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.073037 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.068751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.192217 Printed all double excitations greater than 0.055251 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120376 3.275610 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120377 3.275612 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 -124.352209455527330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0843 % Double Excitation Contribution (+/-): 0.1534 % / 0.7624 % ||T1||/||T2|| : 10.4020 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 | 63 | | 0.913257 | | 2 1 | 2 3 | 64 | | -0.360328 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.022200 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.021872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199082 Printed all double excitations greater than 0.019139 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 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= 0.391128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2075482523 5.6476752352 2 0.3528484405 9.6014944837 3 0.3705495299 10.0831656267 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.265037734877239 @@ 3 2 -124.119737546619461 @@ 3 3 -124.102036457277322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2258 % Double Excitation Contribution : 8.7742 % ||T1||/||T2|| : 3.2245 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 | 63 | | 0.886795 | | 3 1 | 2 3 | 64 | | -0.260134 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.072290 | | 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.071107 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.094316 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.064383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9367 Printed all single excitations greater than 0.191024 Printed all double excitations greater than 0.059242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.6198 % Double Excitation Contribution : 21.3802 % ||T1||/||T2|| : 1.9176 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 | 110 | | -0.263217 | | 1 3 | 2 1 | 111 | | -0.577649 | | 1 3 | 3 1 | 112 | | 0.363614 | | 3 1 | 1 2 | 32 | | -0.456602 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.116030 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.104379 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.193936 | | 1 1 3 1 | 45 43 1 3 | 154 153 | 25082 | 0.093431 | | 1 1 3 1 | 46 43 1 3 | 155 153 | 25083 | -0.108032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9089 Printed all single excitations greater than 0.177336 Printed all double excitations greater than 0.092477 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.9219 % Double Excitation Contribution : 23.0781 % ||T1||/||T2|| : 1.8257 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 | 110 | | -0.185862 | | 1 3 | 2 1 | 111 | | -0.419205 | | 1 3 | 3 1 | 112 | | 0.261892 | | 3 1 | 1 2 | 32 | | 0.620662 | | 3 1 | 1 3 | 63 | | 0.221742 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.147520 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.144522 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.156986 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.150442 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.104955 | | 4 1 1 2 | 7 26 3 1 | 39 119 | 50247 | -0.098411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9077 Printed all single excitations greater than 0.175410 Printed all double excitations greater than 0.096079 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= 0.370550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207634 5.650016 2 0.353116 9.608770 3 0.370895 10.092571 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= 0.370895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207633 5.649978 2 0.353111 9.608650 3 0.370890 10.092419 Converged root to diff. 0.000006 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.101696392654503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2648 % Double Excitation Contribution : 8.7352 % ||T1||/||T2|| : 3.2323 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 | 63 | | 0.887004 | | 3 1 | 2 3 | 64 | | -0.260233 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.071815 | | 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.070922 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.094106 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.063859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.191065 Printed all double excitations greater than 0.059111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.9323 % Double Excitation Contribution : 21.0677 % ||T1||/||T2|| : 1.9356 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 | 110 | | -0.264851 | | 1 3 | 2 1 | 111 | | -0.582072 | | 1 3 | 3 1 | 112 | | 0.366013 | | 3 1 | 1 2 | 32 | | -0.451973 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.114704 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.103230 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.190450 | | 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | 0.092237 | | 1 1 3 1 | 45 43 1 3 | 154 153 | 25082 | 0.093522 | | 1 1 3 1 | 46 43 1 3 | 155 153 | 25083 | -0.108288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9145 Printed all single excitations greater than 0.177688 Printed all double excitations greater than 0.091799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.0933 % Double Excitation Contribution : 22.9067 % ||T1||/||T2|| : 1.8345 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 | 110 | | -0.184011 | | 1 3 | 2 1 | 111 | | -0.415453 | | 1 3 | 3 1 | 112 | | 0.259324 | | 3 1 | 1 2 | 32 | | 0.625588 | | 3 1 | 1 3 | 63 | | 0.222657 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.148392 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.145518 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.156623 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.148918 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.104138 | | 4 1 1 2 | 7 26 3 1 | 39 119 | 50247 | -0.096434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9081 Printed all single excitations greater than 0.175606 Printed all double excitations greater than 0.095722 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= 0.353111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207706 5.651958 2 0.353332 9.614650 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= 0.353332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207705 5.651935 2 0.353329 9.614577 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.119256776766719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2971 % Double Excitation Contribution : 8.7029 % ||T1||/||T2|| : 3.2389 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 | 63 | | 0.887178 | | 3 1 | 2 3 | 64 | | -0.260321 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.071426 | | 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.070768 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.093939 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.063433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.191099 Printed all double excitations greater than 0.059001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.1832 % Double Excitation Contribution : 20.8168 % ||T1||/||T2|| : 1.9503 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 | 110 | | -0.265902 | | 1 3 | 2 1 | 111 | | -0.585905 | | 1 3 | 3 1 | 112 | | 0.367841 | | 3 1 | 1 2 | 32 | | -0.448069 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.113772 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.102331 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.187508 | | 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | 0.092196 | | 1 1 3 1 | 45 43 1 3 | 154 153 | 25082 | 0.093630 | | 1 1 3 1 | 46 43 1 3 | 155 153 | 25083 | -0.108546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9153 Printed all single excitations greater than 0.177970 Printed all double excitations greater than 0.091251 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208259 5.667019 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.208259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.208257 5.666971 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.264328629910025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5311 % Double Excitation Contribution : 8.4689 % ||T1||/||T2|| : 3.2875 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 | 63 | | 0.888395 | | 3 1 | 2 3 | 64 | | -0.261090 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.068523 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.058946 | | 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.069624 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | -0.092688 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.060296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.191344 Printed all double excitations greater than 0.058203 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 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= 0.352279 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1201089244 3.2683300899 2 0.3200367715 8.7086435503 3 0.3455050445 9.4016705131 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.352477062733342 @@ 3 2 -124.152549215678647 @@ 3 3 -124.127080942640887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0403 % Double Excitation Contribution (+/-): 0.1636 % / 0.7961 % ||T1||/||T2|| : 10.1585 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 | 63 | | 0.913430 | | 3 1 | 2 3 | 64 | | -0.359523 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.022348 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.021922 | | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.020100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199038 Printed all double excitations greater than 0.019593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1207 % Double Excitation Contribution (+/-): 1.6117 % / 6.2676 % ||T1||/||T2|| : 3.4193 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 | 32 | | 0.865127 | | 3 1 | 2 2 | 33 | | -0.304632 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.063487 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.067758 | | 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.058168 | | 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.073444 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.099906 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.080933 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.071456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.191959 Printed all double excitations greater than 0.056140 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8050 % Double Excitation Contribution (+/-): 0.9443 % / 4.2507 % ||T1||/||T2|| : 4.2719 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 | 110 | | 0.335262 | | 1 3 | 2 1 | 111 | | 0.731953 | | 1 3 | 3 1 | 112 | | -0.481698 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 44 2 3 | 44 154 | (-) 25136 | 0.048872 | | 3 1 1 1 | 13 44 3 3 | 75 154 | (-) 25167 | 0.053414 | | 1 1 3 1 | 45 43 1 3 | 154 153 | (-) 25082 | 0.046843 | | 1 1 3 1 | 46 43 1 3 | 155 153 | (-) 25083 | -0.060737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.194736 Printed all double excitations greater than 0.045585 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= 0.345505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120117 3.268539 2 0.320151 8.711760 3 0.345545 9.402750 Converged root to diff. -0.000040 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.127041287202275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0415 % Double Excitation Contribution (+/-): 0.1633 % / 0.7953 % ||T1||/||T2|| : 10.1650 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 | 63 | | 0.913423 | | 3 1 | 2 3 | 64 | | -0.359551 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.022354 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.021928 | | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.020067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199039 Printed all double excitations greater than 0.019581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1711 % Double Excitation Contribution (+/-): 1.5978 % / 6.2311 % ||T1||/||T2|| : 3.4312 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 | 32 | | 0.865169 | | 3 1 | 2 2 | 33 | | -0.304650 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.063418 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.067702 | | 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.058055 | | 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.073354 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.099222 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.080317 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.070993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.192012 Printed all double excitations greater than 0.055960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8243 % Double Excitation Contribution (+/-): 0.9396 % / 4.2361 % ||T1||/||T2|| : 4.2803 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 | 110 | | 0.335103 | | 1 3 | 2 1 | 111 | | 0.731947 | | 1 3 | 3 1 | 112 | | -0.481521 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 44 2 3 | 44 154 | (-) 25136 | 0.048714 | | 3 1 1 1 | 13 44 3 3 | 75 154 | (-) 25167 | 0.053275 | | 1 1 3 1 | 45 43 1 3 | 154 153 | (-) 25082 | 0.046773 | | 1 1 3 1 | 46 43 1 3 | 155 153 | (-) 25083 | -0.060655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.194756 Printed all double excitations greater than 0.045500 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= 0.320151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120149 3.269423 2 0.320540 8.722343 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= 0.320540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120149 3.269427 2 0.320542 8.722381 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 -124.152044358486251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0471 % Double Excitation Contribution (+/-): 0.1619 % / 0.7910 % ||T1||/||T2|| : 10.1950 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 | 63 | | 0.913400 | | 3 1 | 2 3 | 64 | | -0.359657 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.022328 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.021917 | | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.019909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199045 Printed all double excitations greater than 0.019524 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3682 % Double Excitation Contribution (+/-): 1.5376 % / 6.0941 % ||T1||/||T2|| : 3.4790 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 | 32 | | 0.865499 | | 3 1 | 2 2 | 33 | | -0.304779 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.063471 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.067775 | | 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.057723 | | 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.073037 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.096401 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.077533 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.068751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.192217 Printed all double excitations greater than 0.055251 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120376 3.275610 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120377 3.275612 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 -124.352209455527330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0843 % Double Excitation Contribution (+/-): 0.1534 % / 0.7624 % ||T1||/||T2|| : 10.4020 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 | 63 | | 0.913257 | | 3 1 | 2 3 | 64 | | -0.360328 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.022200 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.021872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199082 Printed all double excitations greater than 0.019139 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 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= 0.413145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2537231262 6.9041574707 2 0.2566794669 6.9846035922 3 0.3679650040 10.0128370996 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.218862860942224 @@ 4 2 -124.215906520283696 @@ 4 3 -124.104620983171969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6634 % Double Excitation Contribution : 18.3366 % ||T1||/||T2|| : 2.1103 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 | 80 | | 0.605987 | | 2 3 | 2 1 | 81 | | -0.188787 | | 3 2 | 1 1 | 49 | | 0.605987 | | 3 2 | 2 1 | 50 | | -0.188787 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.091815 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.098478 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.091815 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.098478 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.113231 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.108730 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.108730 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.113231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.180736 Printed all double excitations greater than 0.085643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9854 % Double Excitation Contribution : 17.0146 % ||T1||/||T2|| : 2.2085 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 | 80 | | -0.611198 | | 2 3 | 2 1 | 81 | | 0.189373 | | 3 2 | 1 1 | 49 | | 0.611198 | | 3 2 | 2 1 | 50 | | -0.189373 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.092919 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.099257 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.092919 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.099257 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.108076 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.108076 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.108076 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.108076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.182193 Printed all double excitations greater than 0.082498 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.9660 % Double Excitation Contribution : 92.0340 % ||T1||/||T2|| : 0.2942 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 | 80 | | 0.069043 | | 3 2 | 1 1 | 49 | | 0.069043 | | 4 1 | 1 3 | 33 | | -0.242729 | | 4 1 | 2 3 | 34 | | -0.091805 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.836047 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.292333 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.292333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.056448 Printed all double excitations greater than 0.191869 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= 0.367965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254535 6.926250 2 0.257447 7.005495 3 0.369165 10.045489 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= 0.369165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254512 6.925614 2 0.257425 7.004880 3 0.369134 10.044641 Converged root to diff. 0.000031 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.103452198106794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0507 % Double Excitation Contribution : 17.9493 % ||T1||/||T2|| : 2.1380 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 | 80 | | 0.607550 | | 2 3 | 2 1 | 81 | | -0.188810 | | 3 2 | 1 1 | 49 | | 0.607550 | | 3 2 | 2 1 | 50 | | -0.188810 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.090640 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.097543 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.090640 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.097543 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.111207 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.106594 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.106594 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.111207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.181164 Printed all double excitations greater than 0.084733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3741 % Double Excitation Contribution : 16.6259 % ||T1||/||T2|| : 2.2394 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 | 80 | | -0.612761 | | 2 3 | 2 1 | 81 | | 0.189360 | | 3 2 | 1 1 | 49 | | 0.612761 | | 3 2 | 2 1 | 50 | | -0.189360 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.091772 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.098343 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.091772 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.098343 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.105827 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.105827 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.105827 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.105827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.182619 Printed all double excitations greater than 0.081550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0758 % Double Excitation Contribution : 91.9242 % ||T1||/||T2|| : 0.2964 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 | 80 | | 0.069487 | | 3 2 | 1 1 | 49 | | 0.069487 | | 4 1 | 1 3 | 33 | | -0.244607 | | 4 1 | 2 3 | 34 | | -0.092201 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.835406 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.292492 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.292492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.056836 Printed all double excitations greater than 0.191754 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= 0.257425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256301 6.974300 2 0.259117 7.050935 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= 0.259117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256273 6.973548 2 0.259089 7.050181 Converged root to diff. 0.000028 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.213496606908308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8958 % Double Excitation Contribution : 17.1042 % ||T1||/||T2|| : 2.2015 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 | 80 | | 0.610956 | | 2 3 | 2 1 | 81 | | -0.188832 | | 3 2 | 1 1 | 49 | | 0.610956 | | 3 2 | 2 1 | 50 | | -0.188832 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.087980 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.095426 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.087980 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.095426 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.106744 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.101905 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.101905 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.106744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.182094 Printed all double excitations greater than 0.082714 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2212 % Double Excitation Contribution : 15.7788 % ||T1||/||T2|| : 2.3103 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 | 80 | | -0.616142 | | 2 3 | 2 1 | 81 | | 0.189367 | | 3 2 | 1 1 | 49 | | 0.616142 | | 3 2 | 2 1 | 50 | | -0.189367 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.089166 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.096256 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.089166 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.096256 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.100897 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.100897 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.100897 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.100897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.183544 Printed all double excitations greater than 0.079445 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.256273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.256317 6.974742 Converged root to diff. -0.000044 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.216268914872586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9145 % Double Excitation Contribution : 17.0855 % ||T1||/||T2|| : 2.2029 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 | 80 | | 0.611026 | | 2 3 | 2 1 | 81 | | -0.188853 | | 3 2 | 1 1 | 49 | | 0.611026 | | 3 2 | 2 1 | 50 | | -0.188853 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.087946 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.095384 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.087946 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.095384 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.106640 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.101801 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.101801 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.106640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.182115 Printed all double excitations greater than 0.082669 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 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= 0.394951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2529012011 6.8817917506 2 0.2548829857 6.9357188523 3 0.3319970097 9.0340981862 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.219684786057115 @@ 4 2 -124.217703001473978 @@ 4 3 -124.140588977515847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6321 % Double Excitation Contribution (+/-): 1.8070 % / 4.5609 % ||T1||/||T2|| : 3.8345 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 | 80 | | 0.648486 | | 2 3 | 2 1 | 81 | | -0.198501 | | 3 2 | 1 1 | 49 | | 0.648486 | | 3 2 | 2 1 | 50 | | -0.198501 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.051966 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.052796 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.051966 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.052796 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.055557 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.051140 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.051140 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.055557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.193527 Printed all double excitations greater than 0.050469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8450 % Double Excitation Contribution (+/-): 1.8802 % / 5.2747 % ||T1||/||T2|| : 3.6023 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 | 80 | | -0.646537 | | 2 3 | 2 1 | 81 | | 0.199453 | | 3 2 | 1 1 | 49 | | 0.646537 | | 3 2 | 2 1 | 50 | | -0.199453 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.058184 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.059134 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.059134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.192712 Printed all double excitations greater than 0.053498 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.0369 % Double Excitation Contribution (+/-): 8.1210 % / 84.8421 % ||T1||/||T2|| : 0.2751 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 | 80 | | -0.178507 | | 3 2 | 1 1 | 49 | | 0.178507 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | 0.238285 | | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.779121 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.294574 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.294574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.053054 Printed all double excitations greater than 0.192835 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= 0.331997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253787 6.905883 2 0.255891 6.963142 3 0.334237 9.095042 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= 0.334237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253751 6.904911 2 0.255851 6.962053 3 0.334160 9.092952 Converged root to diff. 0.000077 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.138426137191857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8440 % Double Excitation Contribution (+/-): 1.7527 % / 4.4033 % ||T1||/||T2|| : 3.9044 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 | 80 | | 0.649391 | | 2 3 | 2 1 | 81 | | -0.198106 | | 3 2 | 1 1 | 49 | | 0.649391 | | 3 2 | 2 1 | 50 | | -0.198106 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.051190 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.052096 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.051190 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.052096 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.053845 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.053845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.193746 Printed all double excitations greater than 0.049623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0790 % Double Excitation Contribution (+/-): 1.8219 % / 5.0991 % ||T1||/||T2|| : 3.6672 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 | 80 | | -0.647528 | | 2 3 | 2 1 | 81 | | 0.199099 | | 3 2 | 1 1 | 49 | | 0.647528 | | 3 2 | 2 1 | 50 | | -0.199099 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.056958 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.057549 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.057549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.192955 Printed all double excitations greater than 0.052616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.0565 % Double Excitation Contribution (+/-): 7.9501 % / 84.9935 % ||T1||/||T2|| : 0.2755 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 | 80 | | -0.178852 | | 3 2 | 1 1 | 49 | | 0.178852 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | 0.235572 | | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.780476 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.295356 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.295356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.053128 Printed all double excitations greater than 0.192814 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= 0.255851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254756 6.932269 2 0.256993 6.993142 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= 0.256993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254768 6.932601 2 0.256973 6.992585 Converged root to diff. 0.000020 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.215613201897554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0826 % Double Excitation Contribution (+/-): 1.6920 % / 4.2254 % ||T1||/||T2|| : 3.9874 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 | 80 | | 0.650392 | | 2 3 | 2 1 | 81 | | -0.197719 | | 3 2 | 1 1 | 49 | | 0.650392 | | 3 2 | 2 1 | 50 | | -0.197719 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.050311 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.051246 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.050311 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.051246 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.051910 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.051910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.193992 Printed all double excitations greater than 0.048651 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3387 % Double Excitation Contribution (+/-): 1.7576 % / 4.9037 % ||T1||/||T2|| : 3.7433 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 | 80 | | -0.648633 | | 2 3 | 2 1 | 81 | | 0.198687 | | 3 2 | 1 1 | 49 | | 0.648633 | | 3 2 | 2 1 | 50 | | -0.198687 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.055642 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.055759 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.055759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.193224 Printed all double excitations greater than 0.051619 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254745 6.931954 Converged root to diff. 0.000024 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.217841347506223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0826 % Double Excitation Contribution (+/-): 1.6920 % / 4.2254 % ||T1||/||T2|| : 3.9874 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 | 80 | | 0.650392 | | 2 3 | 2 1 | 81 | | -0.197719 | | 3 2 | 1 1 | 49 | | 0.650392 | | 3 2 | 2 1 | 50 | | -0.197719 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.050311 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.051246 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.050311 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.051246 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.051910 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.051910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.193992 Printed all double excitations greater than 0.048651 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0797962447 Total MP2 energy: -124.4458369783 Total CC2 energy: -124.4567018780 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2429874 | 6.61202 | 53329.564 | 90.67 | | ^1A1 | 2 | 0.2462952 | 6.70203 | 54055.558 | 88.49 | | ^1A1 | 3 | 0.3413258 | 9.28795 | 74912.355 | 95.15 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2354016 | 6.40560 | 51664.671 | 96.53 | | ^3A1 | 2 | 0.2409983 | 6.55790 | 52893.002 | 96.29 | | ^3A1 | 3 | 0.2550713 | 6.94084 | 55981.674 | 99.18 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2052710 | 5.58571 | 45051.768 | 94.87 | | ^1B1 | 2 | 0.3573098 | 9.72289 | 78420.435 | 91.54 | | ^1B1 | 3 | 0.3833806 | 10.43232 | 84142.314 | 92.15 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1104608 | 3.00579 | 24243.346 | 99.48 | | ^3B1 | 2 | 0.3255442 | 8.85851 | 71448.685 | 97.14 | | ^3B1 | 3 | 0.3452512 | 9.39476 | 75773.879 | 97.24 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2052710 | 5.58571 | 45051.768 | 94.87 | | ^1B2 | 2 | 0.3573098 | 9.72289 | 78420.435 | 91.54 | | ^1B2 | 3 | 0.3833806 | 10.43232 | 84142.314 | 92.15 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1104608 | 3.00579 | 24243.346 | 99.48 | | ^3B2 | 2 | 0.3255442 | 8.85851 | 71448.685 | 97.14 | | ^3B2 | 3 | 0.3452512 | 9.39476 | 75773.879 | 97.24 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2429872 | 6.61202 | 53329.533 | 88.92 | | ^1A2 | 2 | 0.2446736 | 6.65791 | 53699.652 | 89.57 | | ^1A2 | 3 | 0.4783536 | 13.01666 | 104986.486 | 89.39 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2409981 | 6.55789 | 52892.967 | 96.29 | | ^3A2 | 2 | 0.2443773 | 6.64984 | 53634.615 | 96.04 | | ^3A2 | 3 | 0.4789874 | 13.03391 | 105125.592 | 95.82 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2137145029 2 ^1A1 -124.2104066295 3 ^1A1 -124.1153760717 1 ^3A1 -124.2213003150 2 ^3A1 -124.2157036244 3 ^3A1 -124.2016306018 1 ^1B1 -124.2514309195 2 ^1B1 -124.0993920838 3 ^1B1 -124.0733212840 1 ^3B1 -124.3462410651 2 ^3B1 -124.1311577118 3 ^3B1 -124.1114506769 1 ^1B2 -124.2514309195 2 ^1B2 -124.0993920838 3 ^1B2 -124.0733212840 1 ^3B2 -124.3462410651 2 ^3B2 -124.1311577118 3 ^3B2 -124.1114506769 1 ^1A2 -124.2137146464 2 ^1A2 -124.2120282579 3 ^1A2 -123.9783482473 1 ^3A2 -124.2157037863 2 ^3A2 -124.2123245879 3 ^3A2 -123.9777144346 Total SCF energy: -124.0797962447 Total RSTAR energy: -124.4567018780 Total CCSD energy: -124.4538366585 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2765044 | 7.52407 | 60685.703 | 91.92 | | ^1A1 | 2 | 0.2952609 | 8.03446 | 64802.266 | 92.63 | | ^1A1 | 3 | 0.3548524 | 9.65602 | 77881.091 | 91.54 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2590631 | 7.04946 | 56857.768 | 98.93 | | ^3A1 | 2 | 0.2637773 | 7.17775 | 57892.436 | 97.62 | | ^3A1 | 3 | 0.2721910 | 7.40669 | 59739.018 | 97.30 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2108785 | 5.73830 | 46282.480 | 93.55 | | ^1B1 | 2 | 0.3656593 | 9.95010 | 80252.940 | 91.17 | | ^1B1 | 3 | 0.3911280 | 10.64313 | 85842.662 | 88.36 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1185090 | 3.22479 | 26009.708 | 99.35 | | ^3B1 | 2 | 0.3352722 | 9.12322 | 73583.750 | 97.17 | | ^3B1 | 3 | 0.3522789 | 9.58600 | 77316.287 | 97.58 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2108785 | 5.73830 | 46282.480 | 93.55 | | ^1B2 | 2 | 0.3656593 | 9.95010 | 80252.940 | 91.17 | | ^1B2 | 3 | 0.3911280 | 10.64313 | 85842.662 | 88.36 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1185090 | 3.22479 | 26009.708 | 99.35 | | ^3B2 | 2 | 0.3352722 | 9.12322 | 73583.750 | 97.17 | | ^3B2 | 3 | 0.3522789 | 9.58600 | 77316.287 | 97.58 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2765053 | 7.52409 | 60685.908 | 91.04 | | ^1A2 | 2 | 0.2789374 | 7.59027 | 61219.692 | 92.43 | | ^1A2 | 3 | 0.4131445 | 11.24223 | 90674.741 | 13.40 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2721902 | 7.40667 | 59738.849 | 97.30 | | ^3A2 | 2 | 0.2761639 | 7.51480 | 60610.965 | 96.81 | | ^3A2 | 3 | 0.3949513 | 10.74717 | 86681.784 | 6.73 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1773322460 2 ^1A1 -124.1585758045 3 ^1A1 -124.0989842956 1 ^3A1 -124.1947736034 2 ^3A1 -124.1900593093 3 ^3A1 -124.1816456637 1 ^1B1 -124.2429581635 2 ^1B1 -124.0881773540 3 ^1B1 -124.0627087063 1 ^3B1 -124.3353277063 2 ^3B1 -124.1185644200 3 ^3B1 -124.1015577301 1 ^1B2 -124.2429581635 2 ^1B2 -124.0881773540 3 ^1B2 -124.0627087063 1 ^3B2 -124.3353277063 2 ^3B2 -124.1185644200 3 ^3B2 -124.1015577301 1 ^1A2 -124.1773313131 2 ^1A2 -124.1748992146 3 ^1A2 -124.0406921367 1 ^3A2 -124.1816464305 2 ^3A2 -124.1776727776 3 ^3A2 -124.0588853876 Total SCF energy: -124.0797962447 Total RSTAR energy: -124.4538366585 Total CC3 energy: -124.4725859872 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2563150 | 6.97469 | 56254.638 | 85.08 | | ^1A1 | 2 | 0.2665708 | 7.25376 | 58505.528 | 82.82 | | ^1A1 | 3 | 0.3448601 | 9.38412 | 75688.032 | 88.42 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2487029 | 6.76755 | 54583.982 | 94.41 | | ^3A1 | 2 | 0.2547349 | 6.93169 | 55907.845 | 94.08 | | ^3A1 | 3 | 0.2559310 | 6.96424 | 56170.361 | 98.48 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2082574 | 5.66697 | 45707.206 | 91.53 | | ^1B1 | 2 | 0.3533292 | 9.61458 | 77546.797 | 79.18 | | ^1B1 | 3 | 0.3708896 | 10.09242 | 81400.856 | 77.09 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1203765 | 3.27561 | 26419.595 | 99.08 | | ^3B1 | 2 | 0.3205416 | 8.72238 | 70350.755 | 92.37 | | ^3B1 | 3 | 0.3455447 | 9.40275 | 75838.295 | 94.82 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2082574 | 5.66697 | 45707.206 | 91.53 | | ^1B2 | 2 | 0.3533292 | 9.61458 | 77546.797 | 79.18 | | ^1B2 | 3 | 0.3708896 | 10.09242 | 81400.856 | 77.09 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1203765 | 3.27561 | 26419.595 | 99.08 | | ^3B2 | 2 | 0.3205416 | 8.72238 | 70350.755 | 92.37 | | ^3B2 | 3 | 0.3455447 | 9.40275 | 75838.295 | 94.82 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2563171 | 6.97474 | 56255.094 | 82.91 | | ^1A2 | 2 | 0.2590894 | 7.05018 | 56863.546 | 84.22 | | ^1A2 | 3 | 0.3691338 | 10.04464 | 81015.502 | 8.08 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2547446 | 6.93195 | 55909.985 | 94.08 | | ^3A2 | 2 | 0.2569728 | 6.99259 | 56399.007 | 93.34 | | ^3A2 | 3 | 0.3341598 | 9.09295 | 73339.609 | 7.06 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2162709968 2 ^1A1 -124.2060151848 3 ^1A1 -124.1277259336 1 ^3A1 -124.2238830655 2 ^3A1 -124.2178510989 3 ^3A1 -124.2166549875 1 ^1B1 -124.2643286299 2 ^1B1 -124.1192567768 3 ^1B1 -124.1016963927 1 ^3B1 -124.3522094555 2 ^3B1 -124.1520443585 3 ^3B1 -124.1270412872 1 ^1B2 -124.2643286299 2 ^1B2 -124.1192567768 3 ^1B2 -124.1016963927 1 ^3B2 -124.3522094555 2 ^3B2 -124.1520443585 3 ^3B2 -124.1270412872 1 ^1A2 -124.2162689149 2 ^1A2 -124.2134966069 3 ^1A2 -124.1034521981 1 ^3A2 -124.2178413475 2 ^3A2 -124.2156132019 3 ^3A2 -124.1384261372 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 55960.252 14063.464 Date and time (Linux) : Wed Jan 22 17:34:18 2020 Host name : nazare089.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 15 hours 32 minutes 48 seconds Total wall time used in DALTON: 3 hours 54 minutes 26 seconds Date and time (Linux) : Wed Jan 22 17:34:18 2020 Host name : nazare089.cluster