************************************************************************ *************** 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 09:43:58 2020 Host name : nazare086.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-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 2.900 ******************************************************************* *********** 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 1.06395945 Isotope 1 5 : 0.00000000 0.00000000 -1.83604055 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 -1.8360405500 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0639594500 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 : 1.534614 0.000000 Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.534614 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 16.415059 0.000000 1.000000 0.000000 IC 16.415059 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 30787.52 MHz ( 1.026961 cm-1) @ Nuclear repulsion energy : 15.517241379310 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 0.39543230 1.00508859 3.35261466 Time used in DERHAM is 0.13 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 4.65 seconds Total CPU time used in HERMIT: 4.99 seconds Total wall time used in HERMIT: 1.27 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 -26.383656 -7.697807 -1.672418 -0.798559 -0.418828 -0.213833 Huckel EWMO eigenvalues for symmetry : 2 -0.751617 -0.288283 Huckel EWMO eigenvalues for symmetry : 3 -0.751617 -0.288283 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 09:44:00 2020 Host name : nazare086.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 -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 1.21 seconds WALL time used in FORMSUP is 1.00 seconds @ 1 -123.997542636 1.66D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.991642 @ MULPOP B 0.58; F -0.58; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.101051495 5.78D-01 -1.04D-01 5 1 1 0 Virial theorem: -V/T = 2.009931 @ MULPOP B 0.37; F -0.37; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -124.115097044 2.07D-01 -1.40D-02 5 1 1 0 Virial theorem: -V/T = 2.000596 @ MULPOP B 0.41; F -0.41; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -124.117749502 5.38D-02 -2.65D-03 5 1 1 0 Virial theorem: -V/T = 2.003132 @ MULPOP B 0.39; F -0.39; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -124.118259404 2.03D-02 -5.10D-04 5 1 1 0 Virial theorem: -V/T = 2.002984 @ MULPOP B 0.39; F -0.39; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -124.118350939 4.36D-03 -9.15D-05 5 1 1 0 Virial theorem: -V/T = 2.002975 @ MULPOP B 0.39; F -0.39; ----------------------------------------------------------------------------- @ 7 -124.118354303 5.52D-04 -3.36D-06 5 1 1 0 Virial theorem: -V/T = 2.002992 @ MULPOP B 0.39; F -0.39; ----------------------------------------------------------------------------- @ 8 -124.118354360 7.03D-05 -5.71D-08 5 1 1 0 Virial theorem: -V/T = 2.002991 @ MULPOP B 0.39; F -0.39; ----------------------------------------------------------------------------- @ 9 -124.118354361 6.39D-06 -7.14D-10 5 1 1 0 Virial theorem: -V/T = 2.002991 @ MULPOP B 0.39; F -0.39; ----------------------------------------------------------------------------- @ 10 -124.118354361 8.23D-07 -3.64D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -124.118354360950 8.23D-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 -26.30711349 -7.77088000 -1.57436267 -0.74209015 -0.44053678 0.11987134 0.13420880 0.33263213 0.36540510 0.42284593 0.48899608 0.63360387 0.73042962 1.06566622 1.06984200 1.13690678 1.17147603 1.25830122 1.52407133 1.80880826 1.80896629 2.15513749 2.30005534 2.38937474 2.53359476 2 B1 -0.65256811 0.04768993 0.20580278 0.43096596 0.64938196 0.73262205 1.10099495 1.19872680 1.38793417 1.51129895 2.19210848 2.41746616 2.42976848 3.35508586 3.80536558 3.90184652 4.02507137 4.07502070 4.59414491 4.94914895 5.33009758 3 B2 -0.65256811 0.04768993 0.20580278 0.43096596 0.64938196 0.73262205 1.10099495 1.19872680 1.38793417 1.51129895 2.19210848 2.41746616 2.42976848 3.35508586 3.80536558 3.90184652 4.02507137 4.07502070 4.59414491 4.94914895 5.33009758 4 A2 0.36540510 1.06566622 1.17147603 1.80896629 2.38937474 3.36324010 3.42060305 3.93167881 4.94246996 5.04356969 5.48811898 11.96983526 12.04249460 14.99697873 15.41352582 31.44207730 E(LUMO) : 0.04768993 au (symmetry 2) - E(HOMO) : -0.44053678 au (symmetry 1) ------------------------------------------ gap : 0.48822672 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.449 1.311 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.118354360950 @ Nuclear repulsion: 15.517241379310 @ Electronic energy: -139.635595740260 @ Final gradient norm: 0.000000822842 Date and time (Linux) : Wed Jan 22 09:44:02 2020 Host name : nazare086.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 0.9989 -0.0066 0.0038 -0.0035 0.1423 -0.0689 2 B :s 0.0001 -0.0066 0.1181 -0.5033 -0.8319 0.8630 -0.5951 3 B :s -0.0000 -0.0089 0.0008 -0.0687 0.0461 4.2947 -2.0320 4 B :s -0.0000 0.0166 -0.0325 0.1622 -0.1045 -4.6103 2.7401 5 B :s 0.0000 0.0019 -0.0202 0.1478 -0.1124 -7.9775 2.8765 6 B :pz 0.0001 0.0330 0.1131 -0.2560 0.4918 -0.2663 -0.1851 7 B :pz -0.0001 -0.0187 -0.0016 -0.0190 -0.0140 -0.1837 -0.6442 8 B :pz 0.0003 -0.0205 -0.0514 0.1510 -0.0364 1.1547 3.0961 9 B :pz -0.0000 -0.0082 -0.0241 0.0744 -0.0801 -0.4325 -1.5792 10 B :dxx -0.0000 0.0009 -0.0015 0.0043 -0.0038 -0.1815 0.0860 11 B :dyy -0.0000 0.0009 -0.0015 0.0043 -0.0038 -0.1815 0.0860 12 B :dzz 0.0000 0.0010 0.0049 -0.0031 0.0023 -0.1905 0.0924 13 B :dxx 0.0000 -0.0030 -0.0034 -0.0099 0.0105 1.4349 -0.7002 14 B :dyy 0.0000 -0.0030 -0.0034 -0.0099 0.0105 1.4349 -0.7002 15 B :dzz -0.0002 -0.0046 0.0029 -0.0415 0.0346 1.5118 -0.6934 16 B :dxx -0.0000 -0.0005 -0.0031 -0.0099 0.0105 1.4934 -0.6386 17 B :dyy -0.0000 -0.0005 -0.0031 -0.0099 0.0105 1.4934 -0.6386 18 B :dzz 0.0000 -0.0008 0.0011 -0.0027 0.0209 1.6823 -0.5470 19 B :fxxz -0.0000 0.0009 -0.0003 0.0002 -0.0003 -0.0028 -0.0151 20 B :fyyz -0.0000 0.0009 -0.0003 0.0002 -0.0003 -0.0028 -0.0151 21 B :fzzz -0.0000 0.0008 0.0019 -0.0024 0.0008 -0.0032 -0.0153 22 B :fxxz -0.0000 0.0008 0.0008 -0.0068 -0.0022 -0.0995 -0.3056 23 B :fyyz -0.0000 0.0008 0.0008 -0.0068 -0.0022 -0.0995 -0.3056 24 B :fzzz -0.0001 0.0004 0.0031 -0.0096 -0.0013 -0.0639 -0.2957 25 B :g500 -0.0000 0.0002 0.0000 0.0005 -0.0007 -0.0589 0.0289 26 B :g500 -0.0000 0.0003 0.0000 0.0010 -0.0013 -0.1178 0.0579 27 B :g500 0.0000 0.0004 0.0001 0.0021 -0.0016 -0.1231 0.0586 28 B :g500 -0.0000 0.0002 0.0000 0.0005 -0.0007 -0.0589 0.0289 29 B :g500 0.0000 0.0004 0.0001 0.0021 -0.0016 -0.1231 0.0586 30 B :g500 0.0000 0.0002 0.0007 0.0012 -0.0008 -0.0615 0.0297 31 F :s 1.0017 0.0000 -0.0081 0.0001 0.0002 0.0032 0.0090 32 F :s 0.0066 0.0009 0.9311 0.1817 0.0634 0.1230 0.1756 33 F :s -0.0000 -0.0005 0.0059 0.0133 -0.0039 -0.0141 -0.0673 34 F :s -0.0023 0.0005 -0.0047 -0.0036 0.0077 0.1059 0.0301 35 F :s -0.0029 0.0030 -0.0134 0.0316 0.0309 -0.3972 0.3136 36 F :pz -0.0045 -0.0013 -0.0513 0.8031 -0.3316 0.0179 -0.1349 37 F :pz 0.0024 0.0017 0.0019 -0.0009 0.0011 0.0395 0.0565 38 F :pz 0.0020 -0.0049 -0.0136 -0.0286 0.0049 -0.2069 -0.2387 39 F :pz 0.0010 -0.0005 0.0062 0.0021 -0.0292 0.3654 0.1526 46 F :dxx 0.0002 -0.0003 0.0041 0.0079 -0.0031 0.0121 -0.0484 47 F :dyy 0.0002 -0.0003 0.0041 0.0079 -0.0031 0.0121 -0.0484 48 F :dzz 0.0003 0.0008 0.0093 -0.0068 0.0016 -0.0148 -0.0433 52 F :fxxz -0.0001 0.0006 0.0010 0.0025 -0.0008 0.0230 0.0217 53 F :fyyz -0.0001 0.0006 0.0010 0.0025 -0.0008 0.0230 0.0217 54 F :fzzz -0.0001 0.0003 -0.0001 0.0052 -0.0018 0.0240 0.0238 Orbital 8 9 10 11 12 13 14 1 B :s 0.0625 0.0000 0.1341 0.3034 0.0378 -0.0238 -0.0000 2 B :s 0.4807 0.0000 0.1924 0.8220 0.1223 -0.3298 -0.0000 3 B :s 2.0676 0.0000 5.2882 9.8411 0.8953 -1.2235 -0.0000 4 B :s -2.7879 -0.0000 -11.3000 -13.9989 -1.0184 4.6662 0.0000 5 B :s -2.8939 -0.0000 -2.6381 -10.1155 -1.3393 -1.7581 0.0000 6 B :pz 0.5921 -0.0000 -0.4670 0.1959 1.0065 -0.9637 0.0000 7 B :pz -0.9072 0.0000 0.7412 -0.3916 2.6212 -1.2375 -0.0000 8 B :pz 4.1333 -0.0000 -5.4064 2.8647 -10.8725 7.0152 0.0000 9 B :pz -1.5489 0.0000 0.6671 -0.0042 0.5925 -1.1231 -0.0000 10 B :dxx -0.0617 -0.1308 -0.2025 -0.4291 0.0034 0.1247 0.3479 11 B :dyy -0.0617 0.1308 -0.2025 -0.4291 0.0034 0.1247 -0.3479 12 B :dzz -0.1202 -0.0000 -0.1993 -0.4126 -0.1884 -0.1753 0.0000 13 B :dxx 0.5894 0.7485 1.6980 3.3668 0.0095 -0.9167 -2.4273 14 B :dyy 0.5894 -0.7485 1.6980 3.3668 0.0095 -0.9167 2.4273 15 B :dzz 0.8081 0.0000 1.6051 3.3212 1.2694 0.9791 -0.0000 16 B :dxx 0.8366 -0.6624 1.3547 2.6936 0.4718 0.3660 0.5782 17 B :dyy 0.8366 0.6624 1.3547 2.6936 0.4718 0.3660 -0.5782 18 B :dzz 0.2241 0.0000 -0.3208 3.8252 -0.4287 -0.0155 -0.0000 19 B :fxxz -0.0216 0.0004 0.0002 0.0017 0.0511 -0.0192 0.0081 20 B :fyyz -0.0216 -0.0004 0.0002 0.0017 0.0511 -0.0192 -0.0081 21 B :fzzz -0.0264 0.0000 0.0059 -0.0031 0.0593 -0.0163 -0.0000 22 B :fxxz -0.3925 -0.0066 0.3966 -0.2025 1.1464 -0.6057 -0.0876 23 B :fyyz -0.3925 0.0066 0.3966 -0.2025 1.1464 -0.6057 0.0876 24 B :fzzz -0.4656 0.0000 0.1554 -0.0651 1.2284 -0.4170 -0.0000 25 B :g500 -0.0186 -0.0627 -0.0652 -0.1414 0.0102 0.0555 0.1839 26 B :g500 -0.0371 -0.0000 -0.1303 -0.2829 0.0203 0.1109 0.0000 27 B :g500 -0.0587 -0.0626 -0.1288 -0.2747 -0.0781 -0.0352 0.1840 28 B :g500 -0.0186 0.0627 -0.0652 -0.1414 0.0102 0.0555 -0.1839 29 B :g500 -0.0587 0.0626 -0.1288 -0.2747 -0.0781 -0.0352 -0.1840 30 B :g500 -0.0465 -0.0000 -0.0841 -0.1230 -0.0765 -0.0740 0.0000 31 F :s 0.0107 -0.0000 0.0154 -0.0208 0.0194 0.0350 0.0000 32 F :s -0.0831 -0.0000 0.3089 -0.1968 0.0623 0.0697 0.0000 33 F :s -0.1114 -0.0000 -0.1943 0.2419 -0.2652 -0.3507 0.0000 34 F :s -0.0624 0.0000 -0.6712 0.5533 -0.2900 0.2882 -0.0000 35 F :s 0.9129 -0.0000 5.5628 -4.4004 2.1573 -0.8222 0.0000 36 F :pz 0.3886 0.0000 -0.1506 -0.0319 -0.0175 -0.4585 -0.0000 37 F :pz 0.1358 -0.0000 0.0097 -0.0067 0.0124 0.3639 0.0000 38 F :pz -0.5283 0.0000 0.1351 -0.0663 -0.2378 -1.7969 -0.0000 39 F :pz 0.1457 0.0000 -2.2750 1.1410 0.7978 2.5932 -0.0000 40 F :dxx -0.0043 -0.0006 -0.0033 0.0067 -0.0098 -0.0133 -0.0011 41 F :dyy -0.0043 0.0006 -0.0033 0.0067 -0.0098 -0.0133 0.0011 42 F :dzz -0.0044 0.0000 -0.0068 0.0077 -0.0013 -0.0107 -0.0000 43 F :dxx -0.0093 -0.0014 -0.0154 0.0207 -0.0174 -0.0202 -0.0035 44 F :dyy -0.0093 0.0014 -0.0154 0.0207 -0.0174 -0.0202 0.0035 45 F :dzz -0.0042 -0.0000 -0.0150 0.0120 -0.0268 -0.0335 0.0000 46 F :dxx -0.0955 -0.0041 -0.2944 0.3017 -0.2116 -0.1427 -0.0362 47 F :dyy -0.0955 0.0041 -0.2944 0.3017 -0.2116 -0.1427 0.0362 48 F :dzz -0.0431 -0.0000 -0.1163 0.1721 -0.2961 -0.3293 0.0000 49 F :fxxz 0.0008 -0.0001 -0.0056 0.0034 0.0052 0.0114 0.0008 50 F :fyyz 0.0008 0.0001 -0.0056 0.0034 0.0052 0.0114 -0.0008 51 F :fzzz 0.0011 -0.0000 -0.0036 0.0019 0.0053 0.0105 0.0000 52 F :fxxz 0.0527 0.0014 -0.0187 0.0105 0.0428 0.1912 -0.0013 53 F :fyyz 0.0527 -0.0014 -0.0187 0.0105 0.0428 0.1912 0.0013 54 F :fzzz 0.0500 -0.0000 -0.0357 0.0188 0.0336 0.1971 0.0000 56 F :g500 -0.0021 -0.0000 -0.0018 0.0037 -0.0089 -0.0110 0.0000 Orbital 15 1 B :s 0.3298 2 B :s 1.8877 3 B :s 11.2241 4 B :s -24.9893 5 B :s -3.2994 6 B :pz 0.1723 7 B :pz 1.0137 8 B :pz -8.3098 9 B :pz -0.0674 10 B :dxx -0.4814 11 B :dyy -0.4814 12 B :dzz -0.3271 13 B :dxx 3.8923 14 B :dyy 3.8923 15 B :dzz 2.9687 16 B :dxx 1.6027 17 B :dyy 1.6027 18 B :dzz -0.2997 22 B :fxxz 0.4367 23 B :fyyz 0.4367 24 B :fzzz 0.1510 25 B :g500 -0.1613 26 B :g500 -0.3226 27 B :g500 -0.2608 28 B :g500 -0.1613 29 B :g500 -0.2608 30 B :g500 -0.1205 31 F :s 0.1208 32 F :s 0.1214 33 F :s -1.5858 34 F :s -2.4069 35 F :s 16.9836 36 F :pz 0.0112 37 F :pz 0.0956 38 F :pz -0.3256 39 F :pz -3.8801 40 F :dxx -0.0456 41 F :dyy -0.0456 42 F :dzz -0.0497 43 F :dxx -0.1188 44 F :dyy -0.1188 45 F :dzz -0.1115 46 F :dxx -1.5776 47 F :dyy -1.5776 48 F :dzz -1.3398 52 F :fxxz 0.0365 53 F :fyyz 0.0365 54 F :fzzz 0.0178 55 F :g500 -0.0151 56 F :g500 -0.0303 57 F :g500 -0.0345 58 F :g500 -0.0151 59 F :g500 -0.0345 60 F :g500 -0.0192 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.1453 -0.6838 0.5869 -0.1423 -1.3687 0.0745 -0.0697 2 B :px -0.0032 -0.1662 -0.9289 0.0174 -2.5097 0.2828 -0.0011 3 B :px 0.0497 0.8761 4.5252 -0.0713 11.0961 -1.4100 0.0213 4 B :px 0.0144 -0.6758 -1.8963 -0.0656 -1.1342 -0.3386 -0.1100 5 B :dxz -0.0063 0.0116 -0.0079 -0.2971 0.0277 0.0650 -0.6824 6 B :dxz -0.0189 -0.0624 0.0651 1.7277 -0.2172 -0.4911 4.8040 7 B :dxz -0.0181 0.0342 -0.0522 -1.5859 0.1709 -0.8060 -1.3611 8 B :fxxx -0.0001 -0.0062 -0.0230 -0.0009 -0.0563 0.0017 -0.0014 9 B :fxyy -0.0001 -0.0062 -0.0230 -0.0009 -0.0563 0.0017 -0.0014 10 B :fxzz -0.0035 -0.0043 -0.0233 0.0016 -0.0540 0.0175 -0.0007 11 B :fxxx -0.0025 -0.0910 -0.4395 0.0021 -1.1572 0.1284 -0.0232 12 B :fxyy -0.0025 -0.0910 -0.4395 0.0021 -1.1572 0.1284 -0.0232 13 B :fxzz -0.0109 -0.0871 -0.4460 -0.0075 -1.1755 0.0232 0.0244 14 B :g500 0.0002 0.0054 -0.0047 -0.1434 0.0164 0.0382 -0.3600 15 B :g500 0.0002 0.0054 -0.0047 -0.1434 0.0164 0.0382 -0.3600 16 B :g500 -0.0013 0.0056 -0.0051 -0.1428 0.0143 0.0370 -0.3625 17 F :px -0.9378 0.2361 -0.0639 0.2569 -0.0304 -0.3888 -0.3130 18 F :px 0.0091 0.0288 0.0156 -0.0115 -0.0044 0.8381 0.2365 19 F :px -0.0065 -0.1393 -0.0756 0.0835 0.0051 -3.8523 -1.0569 20 F :px -0.0229 0.1324 0.0029 0.3408 -0.1396 2.6238 0.8039 23 F :dxz 0.0148 0.0026 -0.0170 0.0090 -0.0071 -0.0315 -0.0519 24 F :fxxx -0.0005 0.0009 0.0005 -0.0011 0.0005 0.0176 0.0026 25 F :fxyy -0.0005 0.0009 0.0005 -0.0011 0.0005 0.0176 0.0026 26 F :fxzz -0.0007 0.0008 0.0004 -0.0009 -0.0002 0.0163 0.0037 27 F :fxxx 0.0004 0.0151 0.0078 -0.0109 0.0010 0.3944 0.0983 28 F :fxyy 0.0004 0.0151 0.0078 -0.0109 0.0010 0.3944 0.0983 29 F :fxzz -0.0023 0.0148 0.0096 -0.0101 0.0000 0.3989 0.1003 Orbital 8 9 10 11 1 B :px -0.0000 0.0738 -1.1336 -0.0762 2 B :px 0.0000 0.2311 2.1032 -0.0868 3 B :px -0.0000 -1.0952 -10.0087 0.1027 4 B :px 0.0000 -0.0513 1.2452 -0.2057 5 B :dxz -0.0000 -0.0809 -0.0255 0.6396 6 B :dxz -0.0000 0.6058 0.0864 -3.1902 7 B :dxz -0.0000 -0.7088 -0.0890 -0.2371 8 B :fxxx 0.0260 -0.0151 0.0725 -0.0123 9 B :fxyy -0.0781 -0.0151 0.0725 -0.0123 10 B :fxzz 0.0000 0.0839 0.0774 0.0551 11 B :fxxx -0.2174 0.2930 1.4766 0.0049 12 B :fxyy 0.6522 0.2930 1.4766 0.0049 13 B :fxzz 0.0000 -0.7758 1.4466 -0.5302 14 B :g500 -0.0013 -0.0399 -0.0072 0.2895 15 B :g500 0.0038 -0.0399 -0.0072 0.2895 16 B :g500 0.0000 -0.0672 -0.0043 0.2921 17 F :px 0.0000 0.1364 -0.0611 0.6017 18 F :px 0.0000 -0.2229 0.0694 1.4391 19 F :px -0.0000 0.9290 -0.3002 -6.2119 20 F :px 0.0000 0.6875 0.2086 1.7393 21 F :dxz -0.0000 0.0119 -0.0031 -0.0002 22 F :dxz -0.0000 0.0040 -0.0025 -0.1169 23 F :dxz 0.0000 -0.0685 -0.0055 -1.1383 24 F :fxxx 0.0000 -0.0009 0.0003 0.0291 25 F :fxyy -0.0001 -0.0009 0.0003 0.0291 26 F :fxzz 0.0000 -0.0086 0.0018 0.0278 27 F :fxxx -0.0009 -0.0995 0.0289 0.6755 28 F :fxyy 0.0027 -0.0995 0.0289 0.6755 29 F :fxzz 0.0000 -0.0538 0.0216 0.6891 30 F :g500 -0.0000 0.0042 -0.0006 0.0211 31 F :g500 0.0001 0.0042 -0.0006 0.0211 32 F :g500 -0.0000 0.0027 -0.0007 0.0215 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.1453 -0.6838 0.5869 -0.1423 -1.3687 0.0745 -0.0697 2 B :py -0.0032 -0.1662 -0.9289 0.0174 -2.5097 0.2828 -0.0011 3 B :py 0.0497 0.8761 4.5252 -0.0713 11.0961 -1.4100 0.0213 4 B :py 0.0144 -0.6758 -1.8963 -0.0656 -1.1342 -0.3386 -0.1100 5 B :dyz -0.0063 0.0116 -0.0079 -0.2971 0.0277 0.0650 -0.6824 6 B :dyz -0.0189 -0.0624 0.0651 1.7277 -0.2172 -0.4911 4.8040 7 B :dyz -0.0181 0.0342 -0.0522 -1.5859 0.1709 -0.8060 -1.3611 8 B :fxxy -0.0001 -0.0062 -0.0230 -0.0009 -0.0563 0.0017 -0.0014 9 B :fyyy -0.0001 -0.0062 -0.0230 -0.0009 -0.0563 0.0017 -0.0014 10 B :fyzz -0.0035 -0.0043 -0.0233 0.0016 -0.0540 0.0175 -0.0007 11 B :fxxy -0.0025 -0.0910 -0.4395 0.0021 -1.1572 0.1284 -0.0232 12 B :fyyy -0.0025 -0.0910 -0.4395 0.0021 -1.1572 0.1284 -0.0232 13 B :fyzz -0.0109 -0.0871 -0.4460 -0.0075 -1.1755 0.0232 0.0244 14 B :g500 0.0002 0.0054 -0.0047 -0.1434 0.0164 0.0382 -0.3600 15 B :g500 0.0002 0.0054 -0.0047 -0.1434 0.0164 0.0382 -0.3600 16 B :g500 -0.0013 0.0056 -0.0051 -0.1428 0.0143 0.0370 -0.3625 17 F :py -0.9378 0.2361 -0.0639 0.2569 -0.0304 -0.3888 -0.3130 18 F :py 0.0091 0.0288 0.0156 -0.0115 -0.0044 0.8381 0.2365 19 F :py -0.0065 -0.1393 -0.0756 0.0835 0.0051 -3.8523 -1.0569 20 F :py -0.0229 0.1324 0.0029 0.3408 -0.1396 2.6238 0.8039 23 F :dyz 0.0148 0.0026 -0.0170 0.0090 -0.0071 -0.0315 -0.0519 24 F :fxxy -0.0005 0.0009 0.0005 -0.0011 0.0005 0.0176 0.0026 25 F :fyyy -0.0005 0.0009 0.0005 -0.0011 0.0005 0.0176 0.0026 26 F :fyzz -0.0007 0.0008 0.0004 -0.0009 -0.0002 0.0163 0.0037 27 F :fxxy 0.0004 0.0151 0.0078 -0.0109 0.0010 0.3944 0.0983 28 F :fyyy 0.0004 0.0151 0.0078 -0.0109 0.0010 0.3944 0.0983 29 F :fyzz -0.0023 0.0148 0.0096 -0.0101 0.0000 0.3989 0.1003 Orbital 8 9 10 11 1 B :py 0.0000 0.0738 -1.1336 -0.0762 2 B :py 0.0000 0.2311 2.1032 -0.0868 3 B :py -0.0000 -1.0952 -10.0087 0.1027 4 B :py 0.0000 -0.0513 1.2452 -0.2057 5 B :dyz -0.0000 -0.0809 -0.0255 0.6396 6 B :dyz 0.0000 0.6058 0.0864 -3.1902 7 B :dyz 0.0000 -0.7088 -0.0890 -0.2371 8 B :fxxy -0.0781 -0.0151 0.0725 -0.0123 9 B :fyyy 0.0260 -0.0151 0.0725 -0.0123 10 B :fyzz 0.0000 0.0839 0.0774 0.0551 11 B :fxxy 0.6522 0.2930 1.4766 0.0049 12 B :fyyy -0.2174 0.2930 1.4766 0.0049 13 B :fyzz 0.0000 -0.7758 1.4466 -0.5302 14 B :g500 0.0038 -0.0399 -0.0072 0.2895 15 B :g500 -0.0013 -0.0399 -0.0072 0.2895 16 B :g500 0.0000 -0.0672 -0.0043 0.2921 17 F :py 0.0000 0.1364 -0.0611 0.6017 18 F :py -0.0000 -0.2229 0.0694 1.4391 19 F :py 0.0000 0.9290 -0.3002 -6.2119 20 F :py -0.0000 0.6875 0.2086 1.7393 21 F :dyz -0.0000 0.0119 -0.0031 -0.0002 22 F :dyz 0.0000 0.0040 -0.0025 -0.1169 23 F :dyz 0.0000 -0.0685 -0.0055 -1.1383 24 F :fxxy -0.0001 -0.0009 0.0003 0.0291 25 F :fyyy 0.0000 -0.0009 0.0003 0.0291 26 F :fyzz 0.0000 -0.0086 0.0018 0.0278 27 F :fxxy 0.0027 -0.0995 0.0289 0.6755 28 F :fyyy -0.0009 -0.0995 0.0289 0.6755 29 F :fyzz -0.0000 -0.0538 0.0216 0.6891 30 F :g500 0.0001 0.0042 -0.0006 0.0211 31 F :g500 -0.0000 0.0042 -0.0006 0.0211 32 F :g500 -0.0000 0.0027 -0.0007 0.0215 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :dxy 0.2616 0.6959 0.1423 0.0213 1.6132 0.0000 0.0252 2 B :dxy -1.4971 -4.8547 -1.0080 -0.2080 -7.0316 0.0000 -0.0741 3 B :dxy 1.3248 1.1564 0.1856 -0.1154 0.8524 0.0000 -0.0307 4 B :fxyz -0.0009 0.0161 -0.1152 0.0551 0.0199 -0.0000 -0.2062 5 B :fxyz 0.0132 -0.1752 0.9540 -0.5825 -0.0342 0.0000 0.0422 6 B :g500 0.1255 0.3678 0.0752 0.0060 0.7301 -0.2887 0.1075 7 B :g500 0.1255 0.3678 0.0752 0.0060 0.7301 0.2887 0.1075 8 B :g500 0.1251 0.3680 0.0847 0.0467 0.7353 -0.0000 -0.5867 10 F :dxy 0.0027 -0.0070 0.0158 0.1023 0.0040 0.0000 0.0293 11 F :dxy 0.0082 -0.0724 0.2092 1.0941 0.0599 -0.0000 0.2818 12 F :fxyz 0.0001 0.0016 -0.0042 -0.0001 0.0015 -0.0000 -0.0256 13 F :fxyz -0.0028 -0.0027 0.0150 0.0027 -0.0112 -0.0000 0.2638 14 F :g500 0.0003 0.0012 -0.0031 -0.0233 -0.0013 -0.0004 -0.0063 15 F :g500 0.0003 0.0012 -0.0031 -0.0233 -0.0013 0.0004 -0.0063 16 F :g500 0.0004 0.0010 -0.0045 -0.0228 -0.0005 -0.0000 -0.0096 Orbital 8 9 10 1 B :dxy -0.0022 0.1097 -0.3337 2 B :dxy -0.0100 3.2646 -4.4688 3 B :dxy 0.0166 -0.3217 0.3972 4 B :fxyz -1.1744 0.1303 0.0894 5 B :fxyz 0.6123 0.0866 0.0404 6 B :g500 -0.0223 -0.4363 0.5527 7 B :g500 -0.0223 -0.4363 0.5527 8 B :g500 0.1648 -0.1371 0.7272 9 F :dxy -0.0019 -0.0575 -0.0400 10 F :dxy -0.0311 -0.0259 -0.0166 11 F :dxy -0.1344 0.0395 0.0552 12 F :fxyz -0.0090 -0.0676 -0.0421 13 F :fxyz 0.0709 0.8380 0.5228 14 F :g500 0.0001 -0.0380 -0.0264 15 F :g500 0.0001 -0.0380 -0.0264 16 F :g500 -0.0082 -0.0347 -0.0206 Total CPU time used in SIRIUS : 2.55 seconds Total wall time used in SIRIUS : 1.34 seconds Date and time (Linux) : Wed Jan 22 09:44:02 2020 Host name : nazare086.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster MP2 energy : -124.5476393016948720 Iter. 1: Coupled cluster CC2 energy : -124.5472328222305265 Iter. 2: Coupled cluster CC2 energy : -124.5532741598268984 Iter. 3: Coupled cluster CC2 energy : -124.5561131094093952 Iter. 4: Coupled cluster CC2 energy : -124.5563310473242353 Iter. 5: Coupled cluster CC2 energy : -124.5563637093502507 Iter. 6: Coupled cluster CC2 energy : -124.5564086364443170 Iter. 7: Coupled cluster CC2 energy : -124.5564167314569062 Iter. 8: Coupled cluster CC2 energy : -124.5564139575467806 Iter. 9: Coupled cluster CC2 energy : -124.5564136941968343 Iter. 10: Coupled cluster CC2 energy : -124.5564135846253180 Iter. 11: Coupled cluster CC2 energy : -124.5564134886834182 Iter. 12: Coupled cluster CC2 energy : -124.5564134441769681 Iter. 13: Coupled cluster CC2 energy : -124.5564134191824337 Iter. 14: Coupled cluster CC2 energy : -124.5564134031385919 Iter. 15: Coupled cluster CC2 energy : -124.5564133993668889 CC2 energy converged to within 0.10D-07 is -124.556413399367 Final 2-norm of the CC vector function: 4.21226106D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1183543609 Total MP2 energy: -124.5476393017 Total CC2 energy: -124.5564133994 +--------------------------------------------+ ! 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: 118745 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.221 Start vector guessed from diagonal ... selected element no.222 Start vector guessed from diagonal ... selected element no.276 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3083611562 8.3909338966 2 0.3151418608 8.5754462560 3 0.3588183658 9.7639444139 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.248052243175124 @@ 1 2 -124.241271538524003 @@ 1 3 -124.197595033546492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1502 % Double Excitation Contribution : 7.8498 % ||T1||/||T2|| : 3.4262 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 | 276 | | 0.635556 | | 2 2 | 2 1 | 277 | | -0.225477 | | 3 3 | 1 1 | 307 | | -0.635532 | | 3 3 | 2 1 | 308 | | 0.225469 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.085959 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.060569 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.085956 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.060567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.191990 Printed all double excitations greater than 0.056035 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1420 % Double Excitation Contribution : 8.8580 % ||T1||/||T2|| : 3.2077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.253612 | | 1 1 | 2 5 | 222 | | 0.277841 | | 2 2 | 1 1 | 276 | | 0.564008 | | 2 2 | 2 1 | 277 | | -0.197708 | | 3 3 | 1 1 | 307 | | 0.563968 | | 3 3 | 2 1 | 308 | | -0.197695 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.077919 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.130956 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.077914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.190937 Printed all double excitations greater than 0.059525 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8996 % Double Excitation Contribution : 5.1004 % ||T1||/||T2|| : 4.3135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.198009 | | 1 1 | 2 5 | 222 | | 0.820278 | | 2 2 | 1 1 | 276 | | -0.287380 | | 3 3 | 1 1 | 307 | | -0.287380 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.058143 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.046230 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.070706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.194833 Printed all double excitations greater than 0.045168 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.221 Start vector guessed from diagonal ... selected element no.222 Start vector guessed from diagonal ... selected element no.276 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2870257327 7.8103674894 2 0.2962619123 8.0616967233 3 0.3036377473 8.2624034023 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.269387666711694 @@ 1 2 -124.260151487032417 @@ 1 3 -124.252775652070866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1183 % Double Excitation Contribution (+/-): 0.3101 % / 0.5716 % ||T1||/||T2|| : 10.6029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.541808 | | 1 1 | 2 5 | 222 | | 0.571513 | | 1 1 | 3 5 | 223 | | -0.490862 | | 2 2 | 1 1 | 276 | | 0.206820 | | 3 3 | 1 1 | 307 | | 0.206822 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.020531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.199116 Printed all double excitations greater than 0.018779 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3468 % Double Excitation Contribution (+/-): 1.3178 % / 1.3353 % ||T1||/||T2|| : 6.0573 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 | 276 | | 0.629770 | | 2 2 | 2 1 | 277 | | -0.221929 | | 3 3 | 1 1 | 307 | | 0.629829 | | 3 3 | 2 1 | 308 | | -0.221941 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.063326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.197329 Printed all double excitations greater than 0.032577 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0298 % Double Excitation Contribution (+/-): 0.8698 % / 2.1004 % ||T1||/||T2|| : 5.7156 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 | 276 | | 0.651215 | | 2 2 | 2 1 | 277 | | -0.228319 | | 3 3 | 1 1 | 307 | | -0.651239 | | 3 3 | 2 1 | 308 | | 0.228322 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.073221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.197007 Printed all double excitations greater than 0.034469 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.156 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2182725390 5.9394979212 2 0.4119639299 11.2101087769 3 0.4271458859 11.6232308144 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.338140860367346 @@ 2 2 -124.144449469477493 @@ 2 3 -124.129267513485274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3673 % Double Excitation Contribution : 3.6327 % ||T1||/||T2|| : 5.1505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.910264 | | 2 1 | 2 5 | 126 | | -0.300263 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.041086 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.047523 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.048281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.196334 Printed all double excitations greater than 0.038119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9460 % Double Excitation Contribution : 4.0540 % ||T1||/||T2|| : 4.8649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.215230 | | 2 1 | 1 5 | 125 | | 0.354051 | | 2 1 | 2 5 | 126 | | 0.857200 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 32 4 3 | 119 142 | 31985 | 0.040278 | | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.043049 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.089275 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.044939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.195904 Printed all double excitations greater than 0.040269 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5199 % Double Excitation Contribution : 7.4801 % ||T1||/||T2|| : 3.5169 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 | 156 | | 0.494064 | | 1 2 | 2 1 | 157 | | 0.411945 | | 2 1 | 1 4 | 94 | | -0.620520 | | 2 1 | 2 4 | 95 | | 0.199953 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.056408 | | 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.064243 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.056110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9216 Printed all single excitations greater than 0.192375 Printed all double excitations greater than 0.054700 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.156 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1133335046 3.0839615376 2 0.3881032623 10.5608269843 3 0.4101980964 11.1620580044 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.443079894764026 @@ 2 2 -124.168310137040208 @@ 2 3 -124.146215302926379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6141 % Double Excitation Contribution (+/-): 0.0926 % / 0.2934 % ||T1||/||T2|| : 16.0661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.896099 | | 2 1 | 2 5 | 126 | | -0.414726 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.012948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199614 Printed all double excitations greater than 0.012425 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8225 % Double Excitation Contribution (+/-): 0.6561 % / 1.5214 % ||T1||/||T2|| : 6.7025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.789371 | | 2 1 | 2 4 | 95 | | 0.297772 | | 2 1 | 1 5 | 125 | | 0.234340 | | 2 1 | 2 5 | 126 | | 0.414276 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | 0.029932 | | 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.029956 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.037096 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.040039 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.039642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.197810 Printed all double excitations greater than 0.029513 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6386 % Double Excitation Contribution (+/-): 0.3445 % / 1.0169 % ||T1||/||T2|| : 8.5121 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 | 156 | | 0.216001 | | 2 1 | 1 4 | 94 | | 0.376083 | | 2 1 | 1 5 | 125 | | 0.348579 | | 2 1 | 2 5 | 126 | | 0.760106 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.025390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.198634 Printed all double excitations greater than 0.023335 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.172 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2182725390 5.9394979212 2 0.4119639299 11.2101087769 3 0.4271458859 11.6232308144 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.338140860367346 @@ 3 2 -124.144449469477252 @@ 3 3 -124.129267513485274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3673 % Double Excitation Contribution : 3.6327 % ||T1||/||T2|| : 5.1505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.910264 | | 3 1 | 2 5 | 126 | | -0.300263 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.047523 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.041086 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.048281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.196334 Printed all double excitations greater than 0.038119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9460 % Double Excitation Contribution : 4.0540 % ||T1||/||T2|| : 4.8649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.215230 | | 3 1 | 1 5 | 125 | | 0.354051 | | 3 1 | 2 5 | 126 | | 0.857200 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 32 3 3 | 88 142 | 31954 | 0.040278 | | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.043049 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.089275 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.044939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.195904 Printed all double excitations greater than 0.040269 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5199 % Double Excitation Contribution : 7.4801 % ||T1||/||T2|| : 3.5169 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 | 172 | | 0.494064 | | 1 3 | 2 1 | 173 | | 0.411945 | | 3 1 | 1 4 | 94 | | -0.620520 | | 3 1 | 2 4 | 95 | | 0.199953 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.056110 | | 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.064243 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.056408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9216 Printed all single excitations greater than 0.192375 Printed all double excitations greater than 0.054700 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.172 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1133335046 3.0839615376 2 0.3881032623 10.5608269843 3 0.4101980964 11.1620580044 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.443079894764026 @@ 3 2 -124.168310137040180 @@ 3 3 -124.146215302926194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6141 % Double Excitation Contribution (+/-): 0.0926 % / 0.2934 % ||T1||/||T2|| : 16.0661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.896099 | | 3 1 | 2 5 | 126 | | -0.414726 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.012948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199614 Printed all double excitations greater than 0.012425 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8225 % Double Excitation Contribution (+/-): 0.6561 % / 1.5214 % ||T1||/||T2|| : 6.7025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.789371 | | 3 1 | 2 4 | 95 | | 0.297772 | | 3 1 | 1 5 | 125 | | 0.234340 | | 3 1 | 2 5 | 126 | | 0.414276 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | 0.029932 | | 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.029956 | | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.039642 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.040039 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.037096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.197810 Printed all double excitations greater than 0.029513 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6386 % Double Excitation Contribution (+/-): 0.3445 % / 1.0169 % ||T1||/||T2|| : 8.5121 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 | 172 | | 0.216001 | | 3 1 | 1 4 | 94 | | 0.376083 | | 3 1 | 1 5 | 125 | | 0.348579 | | 3 1 | 2 5 | 126 | | 0.760106 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.025390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.198634 Printed all double excitations greater than 0.023335 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3083613470 8.3909390898 2 0.3095721450 8.4238865793 3 0.5318263208 14.4717303490 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.248052052326074 @@ 4 2 -124.246841254330448 @@ 4 3 -124.024587078540804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7266 % Double Excitation Contribution : 9.2734 % ||T1||/||T2|| : 3.1279 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 | 112 | | 0.630616 | | 2 3 | 2 1 | 113 | | -0.223724 | | 3 2 | 1 1 | 81 | | 0.630616 | | 3 2 | 2 1 | 82 | | -0.223724 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.081758 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.081758 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.088823 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.088823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.190501 Printed all double excitations greater than 0.060904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3400 % Double Excitation Contribution : 8.6600 % ||T1||/||T2|| : 3.2477 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 | 112 | | -0.632948 | | 2 3 | 2 1 | 113 | | 0.223118 | | 3 2 | 1 1 | 81 | | 0.632948 | | 3 2 | 2 1 | 82 | | -0.223118 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.078693 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.078693 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.078693 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.078693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.191144 Printed all double excitations greater than 0.058856 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1824 % Double Excitation Contribution : 8.8176 % ||T1||/||T2|| : 3.2157 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 | 112 | | 0.222293 | | 2 3 | 2 1 | 113 | | 0.602121 | | 3 2 | 1 1 | 81 | | 0.222293 | | 3 2 | 2 1 | 82 | | 0.602121 | | 4 1 | 1 5 | 65 | | -0.261634 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.082600 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.074259 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.074259 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.082600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.190979 Printed all double excitations greater than 0.059389 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3036381351 8.2624139543 2 0.3091652944 8.4128156109 3 0.5325329744 14.4909593712 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.252775264294229 @@ 4 2 -124.247248104944205 @@ 4 3 -124.023880424956303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0298 % Double Excitation Contribution (+/-): 0.8697 % / 2.1004 % ||T1||/||T2|| : 5.7156 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 | 112 | | 0.651226 | | 2 3 | 2 1 | 113 | | -0.228325 | | 3 2 | 1 1 | 81 | | 0.651226 | | 3 2 | 2 1 | 82 | | -0.228325 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.034784 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.034784 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.038436 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.038436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.197007 Printed all double excitations greater than 0.034468 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7870 % Double Excitation Contribution (+/-): 0.8980 % / 2.3151 % ||T1||/||T2|| : 5.4885 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 | 112 | | -0.651892 | | 2 3 | 2 1 | 113 | | 0.228578 | | 3 2 | 1 1 | 81 | | 0.651892 | | 3 2 | 2 1 | 82 | | -0.228578 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.036838 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.036838 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.044153 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.044153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.196761 Printed all double excitations greater than 0.035850 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2806 % Double Excitation Contribution (+/-): 0.8738 % / 1.8456 % ||T1||/||T2|| : 5.9810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 113 | | 0.552061 | | 3 2 | 2 1 | 82 | | 0.552061 | | 4 1 | 1 5 | 65 | | -0.525212 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.037856 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.034059 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.034059 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.037856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.197262 Printed all double excitations greater than 0.032981 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -124.5564133993668889 Iter. 1: Coupled cluster CCSD energy : -124.5452002225976003 Iter. 2: Coupled cluster CCSD energy : -124.5540363699944919 Iter. 3: Coupled cluster CCSD energy : -124.5589391613818577 Iter. 4: Coupled cluster CCSD energy : -124.5581852061645378 Iter. 5: Coupled cluster CCSD energy : -124.5582427841399209 Iter. 6: Coupled cluster CCSD energy : -124.5581839280259118 Iter. 7: Coupled cluster CCSD energy : -124.5581671319277461 Iter. 8: Coupled cluster CCSD energy : -124.5581625196000175 Iter. 9: Coupled cluster CCSD energy : -124.5581629631187184 Iter. 10: Coupled cluster CCSD energy : -124.5581617704667252 Iter. 11: Coupled cluster CCSD energy : -124.5581617890091479 Iter. 12: Coupled cluster CCSD energy : -124.5581617231847673 Iter. 13: Coupled cluster CCSD energy : -124.5581617330795865 CCSD energy converged to within 0.10D-07 is -124.558161733080 Final 2-norm of the CC vector function: 1.18286261D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1183543609 Total RSTAR energy: -124.5564133994 Total CCSD energy: -124.5581617331 +--------------------------------------------+ ! 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: 118745 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 0.3293569722 8.9622591121 2 0.3419043401 9.3036903620 3 0.3725283069 10.1370108881 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.228804760905277 @@ 1 2 -124.216257392961467 @@ 1 3 -124.185633426181113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8730 % Double Excitation Contribution : 9.1270 % ||T1||/||T2|| : 3.1554 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 | 276 | | 0.629597 | | 2 2 | 2 1 | 277 | | -0.220491 | | 3 3 | 1 1 | 307 | | -0.629597 | | 3 3 | 2 1 | 308 | | 0.220491 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.074673 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.067252 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.074673 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.067252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.190655 Printed all double excitations greater than 0.060422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0736 % Double Excitation Contribution : 5.9264 % ||T1||/||T2|| : 3.9842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.392403 | | 1 1 | 2 5 | 222 | | 0.623054 | | 1 1 | 3 5 | 223 | | -0.264179 | | 2 2 | 1 1 | 276 | | 0.369837 | | 3 3 | 1 1 | 307 | | 0.369837 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.056181 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.048935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.193983 Printed all double excitations greater than 0.048688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6005 % Double Excitation Contribution : 9.3995 % ||T1||/||T2|| : 3.1046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | -0.528246 | | 1 1 | 2 5 | 222 | | 0.621228 | | 2 2 | 1 1 | 276 | | -0.298734 | | 3 3 | 1 1 | 307 | | -0.298734 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.061457 | | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.069236 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.115795 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.069236 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.115795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.190369 Printed all double excitations greater than 0.061317 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 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 0.2938247131 7.9953771589 2 0.3135825486 8.5330152120 3 0.3244793233 8.8295315356 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.264337019966078 @@ 1 2 -124.244579184462737 @@ 1 3 -124.233682409738378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0230 % Double Excitation Contribution (+/-): 0.1957 % / 0.7813 % ||T1||/||T2|| : 10.0675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.558537 | | 1 1 | 2 5 | 222 | | 0.604773 | | 1 1 | 3 5 | 223 | | -0.518995 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.019810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.199021 Printed all double excitations greater than 0.019769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6913 % Double Excitation Contribution (+/-): 0.9278 % / 1.3809 % ||T1||/||T2|| : 6.5049 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 | 276 | | 0.647594 | | 2 2 | 2 1 | 277 | | -0.225726 | | 3 3 | 1 1 | 307 | | 0.647594 | | 3 3 | 2 1 | 308 | | -0.225726 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.038045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.197678 Printed all double excitations greater than 0.030389 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5695 % Double Excitation Contribution (+/-): 0.6732 % / 1.7573 % ||T1||/||T2|| : 6.3359 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 | 276 | | 0.651484 | | 2 2 | 2 1 | 277 | | -0.226101 | | 3 3 | 1 1 | 307 | | -0.651484 | | 3 3 | 2 1 | 308 | | 0.226101 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.045526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197555 Printed all double excitations greater than 0.031180 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 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 0.2208060633 6.0084386241 2 0.4154775354 11.3057188461 3 0.4377756606 11.9124816984 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.337355669789204 @@ 2 2 -124.142684197688837 @@ 2 3 -124.120386072477800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3632 % Double Excitation Contribution : 5.6368 % ||T1||/||T2|| : 4.0915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.900872 | | 2 1 | 2 5 | 126 | | -0.304445 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.051271 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.093297 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.052183 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.052183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.194281 Printed all double excitations greater than 0.047484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0703 % Double Excitation Contribution : 7.9297 % ||T1||/||T2|| : 3.4075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.197189 | | 2 1 | 1 5 | 125 | | 0.340998 | | 2 1 | 2 5 | 126 | | 0.847237 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.068442 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.149618 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.091980 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.079434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.191907 Printed all double excitations greater than 0.056319 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0872 % Double Excitation Contribution : 9.9128 % ||T1||/||T2|| : 3.0146 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 | 156 | | 0.385104 | | 1 2 | 2 1 | 157 | | 0.377829 | | 1 2 | 3 1 | 158 | | -0.201773 | | 2 1 | 1 4 | 94 | | -0.679269 | | 2 1 | 2 4 | 95 | | 0.225199 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.090203 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.080434 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.084146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9304 Printed all single excitations greater than 0.189829 Printed all double excitations greater than 0.062969 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 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 0.1199100851 3.2629193975 2 0.3983420122 10.8394375421 3 0.4168301004 11.3425240134 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.438251647934493 @@ 2 2 -124.159819720838826 @@ 2 3 -124.141331632638938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4493 % Double Excitation Contribution (+/-): 0.0829 % / 0.4678 % ||T1||/||T2|| : 13.4385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.895133 | | 2 1 | 2 5 | 126 | | -0.414321 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.021116 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.022322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199449 Printed all double excitations greater than 0.014842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8457 % Double Excitation Contribution (+/-): 0.4675 % / 1.6867 % ||T1||/||T2|| : 6.7394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.757634 | | 2 1 | 2 4 | 95 | | 0.297023 | | 2 1 | 1 5 | 125 | | 0.258550 | | 2 1 | 2 5 | 126 | | 0.445234 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.041524 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.032746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.197834 Printed all double excitations greater than 0.029355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1342 % Double Excitation Contribution (+/-): 0.2511 % / 1.6147 % ||T1||/||T2|| : 7.2524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.435034 | | 2 1 | 1 5 | 125 | | 0.333322 | | 2 1 | 2 5 | 126 | | 0.748223 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033090 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.040823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9290 Printed all single excitations greater than 0.198125 Printed all double excitations greater than 0.027319 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 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 0.2208060633 6.0084386241 2 0.4154775354 11.3057188461 3 0.4377756606 11.9124816984 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.337355669789190 @@ 3 2 -124.142684197688979 @@ 3 3 -124.120386072477800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3632 % Double Excitation Contribution : 5.6368 % ||T1||/||T2|| : 4.0915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.900872 | | 3 1 | 2 5 | 126 | | -0.304445 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.051271 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.093297 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.052183 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.052183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.194281 Printed all double excitations greater than 0.047484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0703 % Double Excitation Contribution : 7.9297 % ||T1||/||T2|| : 3.4075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.197189 | | 3 1 | 1 5 | 125 | | 0.340998 | | 3 1 | 2 5 | 126 | | 0.847237 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.068442 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.149618 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.091980 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.079434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.191907 Printed all double excitations greater than 0.056319 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0872 % Double Excitation Contribution : 9.9128 % ||T1||/||T2|| : 3.0146 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 | 172 | | 0.385104 | | 1 3 | 2 1 | 173 | | 0.377829 | | 1 3 | 3 1 | 174 | | -0.201773 | | 3 1 | 1 4 | 94 | | -0.679269 | | 3 1 | 2 4 | 95 | | 0.225199 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.090203 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.080434 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.084146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9304 Printed all single excitations greater than 0.189829 Printed all double excitations greater than 0.062969 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 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 0.1199100851 3.2629193975 2 0.3983420122 10.8394375421 3 0.4168301004 11.3425240134 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.438251647934479 @@ 3 2 -124.159819720838840 @@ 3 3 -124.141331632639051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4493 % Double Excitation Contribution (+/-): 0.0829 % / 0.4678 % ||T1||/||T2|| : 13.4385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.895133 | | 3 1 | 2 5 | 126 | | -0.414321 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.021116 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.022322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199449 Printed all double excitations greater than 0.014842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8457 % Double Excitation Contribution (+/-): 0.4675 % / 1.6867 % ||T1||/||T2|| : 6.7394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.757634 | | 3 1 | 2 4 | 95 | | 0.297023 | | 3 1 | 1 5 | 125 | | 0.258550 | | 3 1 | 2 5 | 126 | | 0.445234 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.041524 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.032746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.197834 Printed all double excitations greater than 0.029355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1342 % Double Excitation Contribution (+/-): 0.2511 % / 1.6147 % ||T1||/||T2|| : 7.2524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.435034 | | 3 1 | 1 5 | 125 | | 0.333322 | | 3 1 | 2 5 | 126 | | 0.748223 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033090 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.040823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9290 Printed all single excitations greater than 0.198125 Printed all double excitations greater than 0.027319 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 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 0.3293581900 8.9622922505 2 0.3333488972 9.0708849179 3 0.4195900855 11.4176270263 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.228803543088915 @@ 4 2 -124.224812835872882 @@ 4 3 -124.138571647612721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2417 % Double Excitation Contribution : 10.7583 % ||T1||/||T2|| : 2.8801 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 | 112 | | 0.623914 | | 2 3 | 2 1 | 113 | | -0.218518 | | 3 2 | 1 1 | 81 | | 0.623914 | | 3 2 | 2 1 | 82 | | -0.218518 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.148011 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.066644 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.066644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.188936 Printed all double excitations greater than 0.065600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9439 % Double Excitation Contribution : 7.0561 % ||T1||/||T2|| : 3.6293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.637862 | | 2 3 | 2 1 | 113 | | 0.221682 | | 3 2 | 1 1 | 81 | | 0.637862 | | 3 2 | 2 1 | 82 | | -0.221682 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 16 1 1 3 | 171 63 | 14183 | -0.012530 | | 4 2 2 1 | 3 1 1 4 | 158 94 | 21176 | 0.011148 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.024041 | | 4 2 2 1 | 9 1 1 5 | 164 125 | 28188 | 0.015476 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.012042 | | 1 2 3 1 | 43 1 1 3 | 214 63 | 14226 | 0.012530 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.024041 | | 1 2 3 1 | 41 1 1 5 | 212 125 | 28236 | 0.015476 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.012042 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.024041 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.012042 | | 3 1 1 2 | 1 2 5 1 | 125 157 | 35381 | -0.015476 | | 3 1 1 2 | 1 4 3 1 | 63 159 | 35771 | -0.012530 | | 3 1 1 2 | 1 19 4 1 | 94 174 | 39192 | -0.011148 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.024041 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.012042 | | 3 1 1 2 | 1 25 5 1 | 125 180 | 40579 | 0.015476 | | 3 1 1 2 | 1 32 3 1 | 63 187 | 42099 | -0.012530 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.015933 | | 4 1 1 1 | 13 47 2 3 | 29 157 | 73257 | -0.010853 | | 4 1 1 1 | 12 47 4 3 | 60 157 | 73288 | 0.010853 | | 4 1 1 1 | 5 27 1 4 | 5 192 | 78203 | -0.014181 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.036043 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.031580 | | 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.033755 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.026033 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.052890 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.015933 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.027353 | | 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | -0.014050 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.026424 | | 4 1 1 1 | 3 27 5 4 | 67 192 | 78265 | 0.010853 | | 4 1 1 1 | 7 27 5 4 | 71 192 | 78269 | 0.012983 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.051314 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.017617 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.028666 | | 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | 0.025229 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.018076 | | 4 1 1 1 | 14 28 1 4 | 14 193 | 78354 | 0.011496 | | 4 1 1 1 | 11 29 4 4 | 59 194 | 78541 | -0.015761 | | 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | 0.012938 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.018840 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.011648 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.018200 | | 4 1 1 1 | 12 34 5 4 | 76 199 | 79268 | 0.013303 | | 4 1 1 1 | 15 45 2 5 | 31 265 | 88595 | -0.011942 | | 4 1 1 1 | 16 45 2 5 | 32 265 | 88596 | 0.012364 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.016815 | | 4 1 1 1 | 7 45 3 5 | 39 265 | 88603 | 0.012543 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.015933 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.027353 | | 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | 0.014050 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.026424 | | 4 1 1 1 | 6 46 1 5 | 6 266 | 88712 | 0.010853 | | 4 1 1 1 | 10 46 1 5 | 10 266 | 88716 | -0.012983 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.051314 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.017617 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.028666 | | 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | -0.025229 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.018076 | | 4 1 1 1 | 16 46 4 5 | 64 266 | 88770 | -0.011496 | | 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | -0.012938 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.025211 | | 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | -0.017879 | | 4 1 1 1 | 8 48 4 5 | 56 268 | 89046 | -0.016505 | | 4 1 1 1 | 15 53 1 5 | 15 273 | 89715 | -0.013303 | | 4 1 1 1 | 4 53 2 5 | 20 273 | 89720 | 0.011779 | | 3 1 2 1 | 12 26 1 4 | 92 191 | 78148 | 0.011942 | | 3 1 2 1 | 13 26 1 4 | 93 191 | 78149 | -0.012364 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.016815 | | 3 1 2 1 | 20 26 1 4 | 100 191 | 78156 | -0.012543 | | 3 1 2 1 | 1 34 1 4 | 81 199 | 79273 | -0.011779 | | 3 1 2 1 | 6 45 1 5 | 86 265 | 88650 | 0.014181 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.036043 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.031580 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.051314 | | 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.016977 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.034308 | | 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | -0.033650 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.021636 | | 3 1 2 1 | 13 46 1 5 | 93 266 | 88799 | 0.012550 | | 3 1 2 1 | 15 46 1 5 | 95 266 | 88801 | -0.014384 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.018200 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.015933 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.051314 | | 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.016977 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.034308 | | 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | 0.033650 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.021636 | | 2 1 3 1 | 12 27 1 4 | 123 192 | 78321 | -0.012550 | | 2 1 3 1 | 14 27 1 4 | 125 192 | 78323 | 0.014384 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | -0.025211 | | 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | 0.017879 | | 2 1 3 1 | 6 29 1 4 | 117 194 | 78599 | 0.016505 | | 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | -0.033755 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.026033 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.052890 | | 2 1 3 1 | 29 47 1 5 | 140 267 | 88988 | 0.015761 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.018840 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.011648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.192815 Printed all double excitations greater than 0.010625 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.7806 % Double Excitation Contribution : 82.2194 % ||T1||/||T2|| : 0.4650 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 | 112 | | -0.126898 | | 3 2 | 1 1 | 81 | | -0.126898 | | 4 1 | 1 5 | 65 | | 0.358618 | | 4 1 | 2 5 | 66 | | -0.101353 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.747527 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.321845 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.321845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.084334 Printed all double excitations greater than 0.181350 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 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 0.3244816474 8.8295947764 2 0.3282270553 8.9315125090 3 0.4071755721 11.0798109321 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.233680085682423 @@ 4 2 -124.229934677811556 @@ 4 3 -124.150986161026353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5696 % Double Excitation Contribution (+/-): 0.6735 % / 1.7568 % ||T1||/||T2|| : 6.3361 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 | 112 | | 0.651484 | | 2 3 | 2 1 | 113 | | -0.226096 | | 3 2 | 1 1 | 81 | | 0.651484 | | 3 2 | 2 1 | 82 | | -0.226096 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 2 1 1 5 | 157 125 | (-) 28181 | -0.008476 | | 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | 0.011235 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.011766 | | 4 2 2 1 | 9 1 1 5 | 164 125 | (-) 28188 | 0.007681 | | 1 2 3 1 | 43 1 1 3 | 214 63 | (-) 14226 | -0.006376 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.012221 | | 1 2 3 1 | 41 1 1 5 | 212 125 | (-) 28236 | -0.007919 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | -0.012221 | | 3 1 1 2 | 1 2 5 1 | 125 157 | (-) 35381 | 0.007919 | | 3 1 1 2 | 1 4 3 1 | 63 159 | (-) 35771 | 0.006376 | | 3 1 1 2 | 1 18 5 1 | 125 173 | (-) 38997 | 0.008476 | | 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | -0.011235 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.011766 | | 3 1 1 2 | 1 25 5 1 | 125 180 | (-) 40579 | 0.007681 | | 4 1 1 1 | 5 27 1 4 | 5 192 | (-) 78203 | 0.007442 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.013062 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.018779 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | -0.012684 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.016360 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | 0.015537 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.017493 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.015973 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.013513 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.029732 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.027402 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | -0.007858 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.011199 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.014144 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | 0.007209 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.011667 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.013664 | | 4 1 1 1 | 7 27 5 4 | 71 192 | (-) 78269 | -0.006678 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.020409 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | -0.007202 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.009623 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.013837 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.009866 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.012709 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | 0.006994 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.008850 | | 4 1 1 1 | 11 29 4 4 | 59 194 | (-) 78541 | 0.008266 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | -0.006726 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.008906 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.007874 | | 4 1 1 1 | 12 34 5 4 | 76 199 | (-) 79268 | -0.006812 | | 4 1 1 1 | 16 45 2 5 | 32 265 | (-) 88596 | 0.006386 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.008676 | | 4 1 1 1 | 7 45 3 5 | 39 265 | (-) 88603 | 0.006460 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | 0.007858 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.011199 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.014144 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | 0.007209 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.011667 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.013664 | | 4 1 1 1 | 10 46 1 5 | 10 266 | (-) 88716 | -0.006678 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.020409 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.007202 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.013837 | | 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.012709 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.008850 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | -0.006726 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.010098 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.013011 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | 0.011224 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | -0.009366 | | 4 1 1 1 | 8 48 4 5 | 56 268 | (-) 89046 | -0.008429 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.009623 | | 4 1 1 1 | 15 53 1 5 | 15 273 | (-) 89715 | -0.006812 | | 3 1 2 1 | 13 26 1 4 | 93 191 | (-) 78149 | 0.006386 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.008676 | | 3 1 2 1 | 20 26 1 4 | 100 191 | (-) 78156 | 0.006460 | | 3 1 2 1 | 6 45 1 5 | 86 265 | (-) 88650 | 0.007442 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.013062 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.018779 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.012684 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.016360 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.025120 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.007984 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.017237 | | 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.017422 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.010969 | | 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | 0.006474 | | 3 1 2 1 | 15 46 1 5 | 95 266 | (-) 88801 | -0.007567 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.007874 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.025120 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.007984 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.017237 | | 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.017422 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.010969 | | 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | 0.006474 | | 2 1 3 1 | 14 27 1 4 | 125 192 | (-) 78323 | -0.007567 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.010098 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.013011 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | 0.011224 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | -0.009366 | | 2 1 3 1 | 6 29 1 4 | 117 194 | (-) 78599 | -0.008429 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | 0.015537 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.017493 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.015973 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.013513 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.029732 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.027402 | | 2 1 3 1 | 29 47 1 5 | 140 267 | (-) 88988 | 0.008266 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.008906 | | 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.009866 | | 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.006994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197555 Printed all double excitations greater than 0.006236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1354 % Double Excitation Contribution (+/-): 0.7051 % / 3.1594 % ||T1||/||T2|| : 4.9876 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 | 112 | | -0.648572 | | 2 3 | 2 1 | 113 | | 0.225621 | | 3 2 | 1 1 | 81 | | 0.648572 | | 3 2 | 2 1 | 82 | | -0.225621 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.088628 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.041048 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.041048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.196097 Printed all double excitations greater than 0.039317 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.2892 % Double Excitation Contribution (+/-): 1.8706 % / 79.8402 % ||T1||/||T2|| : 0.4731 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 | 112 | | -0.284540 | | 2 3 | 2 1 | 113 | | 0.087483 | | 3 2 | 1 1 | 81 | | 0.284540 | | 3 2 | 2 1 | 82 | | -0.087483 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.725271 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.328582 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.328582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.085532 Printed all double excitations greater than 0.180788 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -124.5581617330795865 Iter. 1: Coupled cluster CC3 energy : -124.5752563846369441 Iter. 2: Coupled cluster CC3 energy : -124.5744331497814841 Iter. 3: Coupled cluster CC3 energy : -124.5752996615200914 Iter. 4: Coupled cluster CC3 energy : -124.5757040886241640 Iter. 5: Coupled cluster CC3 energy : -124.5756696761534101 Iter. 6: Coupled cluster CC3 energy : -124.5756491430964417 Iter. 7: Coupled cluster CC3 energy : -124.5756563383959161 Iter. 8: Coupled cluster CC3 energy : -124.5756547607991536 Iter. 9: Coupled cluster CC3 energy : -124.5756547074467306 Iter. 10: Coupled cluster CC3 energy : -124.5756547576791604 Iter. 11: Coupled cluster CC3 energy : -124.5756547137770269 Iter. 12: Coupled cluster CC3 energy : -124.5756546950094048 Iter. 13: Coupled cluster CC3 energy : -124.5756546846629220 Iter. 14: Coupled cluster CC3 energy : -124.5756546852597495 CC3 energy converged to within 0.10D-07 is -124.575654685260 Final 2-norm of the CC vector function: 5.53764765D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1183543609 Total RSTAR energy: -124.5581617331 Total CC3 energy: -124.5756546853 +--------------------------------------------+ ! 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: 118745 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= 0.372528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3145945157 8.5605522370 2 0.3258196687 8.8660041870 3 0.3613829651 9.8337307104 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.261060169562242 @@ 1 2 -124.249835016601452 @@ 1 3 -124.214271720156688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6205 % Double Excitation Contribution : 15.3795 % ||T1||/||T2|| : 2.3457 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 | 276 | | 0.603609 | | 2 2 | 2 1 | 277 | | -0.223025 | | 3 3 | 1 1 | 307 | | -0.603609 | | 3 3 | 2 1 | 308 | | 0.223025 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.093209 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.093209 | | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.096538 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.084919 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.096538 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.084919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.183979 Printed all double excitations greater than 0.078434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6479 % Double Excitation Contribution : 11.3521 % ||T1||/||T2|| : 2.7944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.424311 | | 1 1 | 2 5 | 222 | | 0.484197 | | 1 1 | 3 5 | 223 | | -0.238634 | | 2 2 | 1 1 | 276 | | 0.413956 | | 3 3 | 1 1 | 307 | | 0.413956 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.067863 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.119436 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.067863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9152 Printed all single excitations greater than 0.188306 Printed all double excitations greater than 0.067386 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8477 % Double Excitation Contribution : 14.1523 % ||T1||/||T2|| : 2.4629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | -0.288582 | | 1 1 | 2 5 | 222 | | 0.768775 | | 2 2 | 1 1 | 276 | | -0.241093 | | 3 3 | 1 1 | 307 | | -0.241093 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.081542 | | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.106614 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.140639 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.106614 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.140639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9271 Printed all single excitations greater than 0.185308 Printed all double excitations greater than 0.075239 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= 0.361383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314692 8.563218 2 0.325967 8.870014 3 0.361456 9.835720 Converged root to diff. -0.000073 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.214198616929437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6628 % Double Excitation Contribution : 15.3372 % ||T1||/||T2|| : 2.3495 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 | 276 | | 0.603776 | | 2 2 | 2 1 | 277 | | -0.223046 | | 3 3 | 1 1 | 307 | | -0.603776 | | 3 3 | 2 1 | 308 | | 0.223046 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.092915 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.092915 | | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.096466 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.084872 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.096466 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.084872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.184025 Printed all double excitations greater than 0.078325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7003 % Double Excitation Contribution : 11.2997 % ||T1||/||T2|| : 2.8018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.423991 | | 1 1 | 2 5 | 222 | | 0.484999 | | 1 1 | 3 5 | 223 | | -0.238742 | | 2 2 | 1 1 | 276 | | 0.413972 | | 3 3 | 1 1 | 307 | | 0.413972 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.067564 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.118766 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.067564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9154 Printed all single excitations greater than 0.188362 Printed all double excitations greater than 0.067230 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8647 % Double Excitation Contribution : 14.1353 % ||T1||/||T2|| : 2.4647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | -0.289319 | | 1 1 | 2 5 | 222 | | 0.768008 | | 2 2 | 1 1 | 276 | | -0.241975 | | 3 3 | 1 1 | 307 | | -0.241975 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.081420 | | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.106535 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.140583 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.106535 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.140583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9271 Printed all single excitations greater than 0.185326 Printed all double excitations greater than 0.075194 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= 0.325967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315008 8.571804 2 0.326425 8.882477 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= 0.326425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315007 8.571778 2 0.326421 8.882381 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.249233189114022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8203 % Double Excitation Contribution : 15.1797 % ||T1||/||T2|| : 2.3638 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 | 276 | | 0.604426 | | 2 2 | 2 1 | 277 | | -0.223052 | | 3 3 | 1 1 | 307 | | -0.604426 | | 3 3 | 2 1 | 308 | | 0.223052 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.092055 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.092055 | | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.095835 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.084374 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.095835 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.084374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.184196 Printed all double excitations greater than 0.077922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8696 % Double Excitation Contribution : 11.1304 % ||T1||/||T2|| : 2.8257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.423487 | | 1 1 | 2 5 | 222 | | 0.487519 | | 1 1 | 3 5 | 223 | | -0.239098 | | 2 2 | 1 1 | 276 | | 0.413840 | | 3 3 | 1 1 | 307 | | 0.413840 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.116706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9112 Printed all single excitations greater than 0.188541 Printed all double excitations greater than 0.066725 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315101 8.574331 Converged root to diff. -0.000094 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.260553807044133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8604 % Double Excitation Contribution : 15.1396 % ||T1||/||T2|| : 2.3675 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 | 276 | | 0.604579 | | 2 2 | 2 1 | 277 | | -0.223076 | | 3 3 | 1 1 | 307 | | -0.604579 | | 3 3 | 2 1 | 308 | | 0.223076 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.091784 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.091784 | | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.095752 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.084314 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.095752 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.084314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.184239 Printed all double excitations greater than 0.077819 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 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= 0.324479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2878709998 7.8333683790 2 0.3044070306 8.2833366647 3 0.3130773336 8.5192676126 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.287783685440317 @@ 1 2 -124.271247654701568 @@ 1 3 -124.262577351639663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5975 % Double Excitation Contribution (+/-): 0.3047 % / 1.0977 % ||T1||/||T2|| : 8.3847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.565829 | | 1 1 | 2 5 | 222 | | 0.607981 | | 1 1 | 3 5 | 223 | | -0.506579 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 168 166 | (-) 14194 | -0.010264 | | 1 1 1 1 | 8 1 4 4 | 173 166 | (-) 15044 | 0.007068 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (+) 24919 | 0.006795 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | 0.008281 | | 1 1 1 1 | 5 1 5 4 | 225 166 | (+) 25366 | -0.007782 | | 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | -0.006929 | | 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | 0.006723 | | 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | -0.008058 | | 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | -0.007919 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (+) 24920 | 0.009205 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | 0.009959 | | 1 1 1 1 | 5 2 5 4 | 225 167 | (+) 25367 | -0.006672 | | 1 1 1 1 | 8 2 5 4 | 228 167 | (+) 26045 | -0.005536 | | 1 1 1 1 | 1 3 5 4 | 221 168 | (-) 24478 | 0.006879 | | 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | 0.004835 | | 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | -0.008792 | | 1 1 1 1 | 1 5 5 4 | 221 170 | (-) 24480 | -0.007096 | | 1 1 1 1 | 2 5 5 4 | 222 170 | (-) 24701 | -0.005065 | | 1 1 1 1 | 8 5 5 4 | 228 170 | (+) 26048 | -0.004894 | | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.021405 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.015505 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.009133 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.013702 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.006686 | | 1 1 1 1 | 11 1 5 5 | 231 221 | (-) 26786 | 0.007049 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.019072 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.009290 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.010985 | | 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.007157 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.009003 | | 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | -0.008101 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.008988 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.011491 | | 2 1 2 1 | 2 1 1 4 | 277 166 | (-) 38392 | -0.005298 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.009190 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.013652 | | 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | -0.006296 | | 2 1 2 1 | 3 2 1 4 | 278 167 | (-) 38670 | 0.005410 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | -0.006297 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | -0.011225 | | 2 1 2 1 | 1 5 1 4 | 276 170 | (-) 38120 | 0.004760 | | 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | 0.010194 | | 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.011207 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (+) 38447 | -0.007905 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.010384 | | 2 1 2 1 | 4 1 1 5 | 279 221 | (-) 39002 | 0.005583 | | 2 1 2 1 | 1 2 1 5 | 276 222 | (+) 38172 | 0.010828 | | 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | 0.012551 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (+) 38448 | -0.006967 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.010371 | | 2 1 2 1 | 4 2 1 5 | 279 222 | (-) 39003 | 0.005273 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | -0.007719 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.005259 | | 2 1 2 1 | 1 5 1 5 | 276 225 | (+) 38175 | 0.008690 | | 2 1 2 1 | 1 5 1 5 | 276 225 | (-) 38175 | 0.007513 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.008988 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.011491 | | 3 1 3 1 | 2 1 1 4 | 308 166 | (-) 47444 | -0.005298 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.009190 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.013652 | | 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | -0.006296 | | 3 1 3 1 | 3 2 1 4 | 309 167 | (-) 47753 | 0.005410 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | -0.006297 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | -0.011225 | | 3 1 3 1 | 1 5 1 4 | 307 170 | (-) 47141 | 0.004760 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | 0.010194 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.011207 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (+) 47499 | -0.007905 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.010384 | | 3 1 3 1 | 4 1 1 5 | 310 221 | (-) 48116 | 0.005583 | | 3 1 3 1 | 1 2 1 5 | 307 222 | (+) 47193 | 0.010828 | | 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | 0.012551 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (+) 47500 | -0.006967 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.010371 | | 3 1 3 1 | 4 2 1 5 | 310 222 | (-) 48117 | 0.005273 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.007719 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.005259 | | 3 1 3 1 | 1 5 1 5 | 307 225 | (+) 47196 | 0.008690 | | 3 1 3 1 | 1 5 1 5 | 307 225 | (-) 47196 | 0.007513 | | 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | 0.014753 | | 2 2 1 1 | 2 1 5 4 | 126 94 | (-) 64922 | -0.006249 | | 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | 0.008182 | | 2 2 1 1 | 6 1 5 4 | 130 94 | (-) 65432 | -0.004979 | | 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | -0.009760 | | 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | -0.005691 | | 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | 0.014183 | | 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | -0.007053 | | 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | -0.007593 | | 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.012509 | | 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | -0.012069 | | 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | 0.008785 | | 1 2 2 1 | 1 2 1 5 | 156 126 | (-) 69169 | 0.005650 | | 1 2 2 1 | 2 2 1 5 | 157 126 | (-) 69325 | 0.006338 | | 1 2 2 1 | 3 2 1 5 | 158 126 | (-) 69482 | -0.005223 | | 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | 0.014753 | | 3 3 1 1 | 2 1 5 4 | 126 94 | (-) 90573 | -0.006249 | | 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | 0.008182 | | 3 3 1 1 | 6 1 5 4 | 130 94 | (-) 91083 | -0.004979 | | 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | -0.009760 | | 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | -0.005691 | | 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | 0.014183 | | 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | -0.007053 | | 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | -0.007593 | | 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.012509 | | 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | -0.012069 | | 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | 0.008785 | | 1 3 3 1 | 1 2 1 5 | 172 126 | (-) 97436 | 0.005650 | | 1 3 3 1 | 2 2 1 5 | 173 126 | (-) 97608 | 0.006338 | | 1 3 3 1 | 3 2 1 5 | 174 126 | (-) 97781 | -0.005223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198593 Printed all double excitations greater than 0.004737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6151 % Double Excitation Contribution (+/-): 2.0927 % / 2.2922 % ||T1||/||T2|| : 4.6697 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 | 276 | | 0.637488 | | 2 2 | 2 1 | 277 | | -0.232385 | | 3 3 | 1 1 | 307 | | 0.637488 | | 3 3 | 2 1 | 308 | | -0.232385 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.075451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.195566 Printed all double excitations greater than 0.041880 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3411 % Double Excitation Contribution (+/-): 1.2540 % / 3.4050 % ||T1||/||T2|| : 4.5237 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 | 276 | | 0.640772 | | 2 2 | 2 1 | 277 | | -0.233376 | | 3 3 | 1 1 | 307 | | -0.640772 | | 3 3 | 2 1 | 308 | | 0.233376 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.084398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.195285 Printed all double excitations greater than 0.043169 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= 0.313077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287925 7.834848 2 0.304455 8.284642 3 0.313142 8.521022 Converged root to diff. -0.000064 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.262512879247751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5990 % Double Excitation Contribution (+/-): 0.3043 % / 1.0967 % ||T1||/||T2|| : 8.3891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.565826 | | 1 1 | 2 5 | 222 | | 0.607977 | | 1 1 | 3 5 | 223 | | -0.506590 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 168 166 | (-) 14194 | -0.010255 | | 1 1 1 1 | 8 1 4 4 | 173 166 | (-) 15044 | 0.007065 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (+) 24919 | 0.006791 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | 0.008278 | | 1 1 1 1 | 5 1 5 4 | 225 166 | (+) 25366 | -0.007778 | | 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | -0.006923 | | 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | 0.006720 | | 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | -0.008057 | | 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | -0.007914 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (+) 24920 | 0.009199 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | 0.009956 | | 1 1 1 1 | 5 2 5 4 | 225 167 | (+) 25367 | -0.006667 | | 1 1 1 1 | 8 2 5 4 | 228 167 | (+) 26045 | -0.005533 | | 1 1 1 1 | 1 3 5 4 | 221 168 | (-) 24478 | 0.006875 | | 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | 0.004834 | | 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | -0.008791 | | 1 1 1 1 | 1 5 5 4 | 221 170 | (-) 24480 | -0.007093 | | 1 1 1 1 | 2 5 5 4 | 222 170 | (-) 24701 | -0.005064 | | 1 1 1 1 | 8 5 5 4 | 228 170 | (+) 26048 | -0.004893 | | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.021399 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.015501 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.009132 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.013700 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.006685 | | 1 1 1 1 | 11 1 5 5 | 231 221 | (-) 26786 | 0.007049 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.019070 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.009289 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.010984 | | 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.007156 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.009001 | | 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | -0.008100 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.008972 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.011471 | | 2 1 2 1 | 2 1 1 4 | 277 166 | (-) 38392 | -0.005292 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.009173 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.013631 | | 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | -0.006289 | | 2 1 2 1 | 3 2 1 4 | 278 167 | (-) 38670 | 0.005405 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | -0.006287 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | -0.011212 | | 2 1 2 1 | 1 5 1 4 | 276 170 | (-) 38120 | 0.004759 | | 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | 0.010187 | | 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.011196 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (+) 38447 | -0.007899 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.010373 | | 2 1 2 1 | 4 1 1 5 | 279 221 | (-) 39002 | 0.005578 | | 2 1 2 1 | 1 2 1 5 | 276 222 | (+) 38172 | 0.010821 | | 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | 0.012542 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (+) 38448 | -0.006961 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.010362 | | 2 1 2 1 | 4 2 1 5 | 279 222 | (-) 39003 | 0.005269 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | -0.007717 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.005259 | | 2 1 2 1 | 1 5 1 5 | 276 225 | (+) 38175 | 0.008686 | | 2 1 2 1 | 1 5 1 5 | 276 225 | (-) 38175 | 0.007508 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.008972 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.011471 | | 3 1 3 1 | 2 1 1 4 | 308 166 | (-) 47444 | -0.005292 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.009173 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.013631 | | 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | -0.006289 | | 3 1 3 1 | 3 2 1 4 | 309 167 | (-) 47753 | 0.005405 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | -0.006287 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | -0.011212 | | 3 1 3 1 | 1 5 1 4 | 307 170 | (-) 47141 | 0.004759 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | 0.010187 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.011196 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (+) 47499 | -0.007899 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.010373 | | 3 1 3 1 | 4 1 1 5 | 310 221 | (-) 48116 | 0.005578 | | 3 1 3 1 | 1 2 1 5 | 307 222 | (+) 47193 | 0.010821 | | 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | 0.012542 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (+) 47500 | -0.006961 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.010362 | | 3 1 3 1 | 4 2 1 5 | 310 222 | (-) 48117 | 0.005269 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.007717 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.005259 | | 3 1 3 1 | 1 5 1 5 | 307 225 | (+) 47196 | 0.008686 | | 3 1 3 1 | 1 5 1 5 | 307 225 | (-) 47196 | 0.007508 | | 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | 0.014742 | | 2 2 1 1 | 2 1 5 4 | 126 94 | (-) 64922 | -0.006246 | | 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | 0.008181 | | 2 2 1 1 | 6 1 5 4 | 130 94 | (-) 65432 | -0.004980 | | 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | -0.009755 | | 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | -0.005690 | | 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | 0.014180 | | 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | -0.007052 | | 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | -0.007593 | | 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.012499 | | 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | -0.012060 | | 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | 0.008779 | | 1 2 2 1 | 1 2 1 5 | 156 126 | (-) 69169 | 0.005648 | | 1 2 2 1 | 2 2 1 5 | 157 126 | (-) 69325 | 0.006334 | | 1 2 2 1 | 3 2 1 5 | 158 126 | (-) 69482 | -0.005220 | | 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | 0.014742 | | 3 3 1 1 | 2 1 5 4 | 126 94 | (-) 90573 | -0.006246 | | 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | 0.008181 | | 3 3 1 1 | 6 1 5 4 | 130 94 | (-) 91083 | -0.004980 | | 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | -0.009755 | | 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | -0.005690 | | 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | 0.014180 | | 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | -0.007052 | | 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | -0.007593 | | 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.012499 | | 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | -0.012060 | | 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | 0.008779 | | 1 3 3 1 | 1 2 1 5 | 172 126 | (-) 97436 | 0.005648 | | 1 3 3 1 | 2 2 1 5 | 173 126 | (-) 97608 | 0.006334 | | 1 3 3 1 | 3 2 1 5 | 174 126 | (-) 97781 | -0.005220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198594 Printed all double excitations greater than 0.004735 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6311 % Double Excitation Contribution (+/-): 2.0821 % / 2.2869 % ||T1||/||T2|| : 4.6786 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 | 276 | | 0.637545 | | 2 2 | 2 1 | 277 | | -0.232397 | | 3 3 | 1 1 | 307 | | 0.637545 | | 3 3 | 2 1 | 308 | | -0.232397 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.075115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.195582 Printed all double excitations greater than 0.041804 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3581 % Double Excitation Contribution (+/-): 1.2497 % / 3.3922 % ||T1||/||T2|| : 4.5324 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 | 276 | | 0.640843 | | 2 2 | 2 1 | 277 | | -0.233363 | | 3 3 | 1 1 | 307 | | -0.640843 | | 3 3 | 2 1 | 308 | | 0.233363 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.084062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.195303 Printed all double excitations greater than 0.043090 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= 0.304455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287953 7.835602 2 0.304498 8.285807 Converged root to diff. -0.000043 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.271156856305097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5990 % Double Excitation Contribution (+/-): 0.3043 % / 1.0967 % ||T1||/||T2|| : 8.3892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.565827 | | 1 1 | 2 5 | 222 | | 0.607977 | | 1 1 | 3 5 | 223 | | -0.506589 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 168 166 | (-) 14194 | -0.010255 | | 1 1 1 1 | 8 1 4 4 | 173 166 | (-) 15044 | 0.007065 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (+) 24919 | 0.006791 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | 0.008278 | | 1 1 1 1 | 5 1 5 4 | 225 166 | (+) 25366 | -0.007778 | | 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | -0.006923 | | 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | 0.006720 | | 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | -0.008057 | | 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | -0.007914 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (+) 24920 | 0.009199 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | 0.009956 | | 1 1 1 1 | 5 2 5 4 | 225 167 | (+) 25367 | -0.006667 | | 1 1 1 1 | 8 2 5 4 | 228 167 | (+) 26045 | -0.005533 | | 1 1 1 1 | 1 3 5 4 | 221 168 | (-) 24478 | 0.006875 | | 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | 0.004834 | | 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | -0.008791 | | 1 1 1 1 | 1 5 5 4 | 221 170 | (-) 24480 | -0.007093 | | 1 1 1 1 | 2 5 5 4 | 222 170 | (-) 24701 | -0.005064 | | 1 1 1 1 | 8 5 5 4 | 228 170 | (+) 26048 | -0.004893 | | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.021399 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.015501 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.009132 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.013700 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.006685 | | 1 1 1 1 | 11 1 5 5 | 231 221 | (-) 26786 | 0.007049 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.019070 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.009289 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.010984 | | 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.007156 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.009001 | | 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | -0.008100 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.008972 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.011472 | | 2 1 2 1 | 2 1 1 4 | 277 166 | (-) 38392 | -0.005292 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.009174 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.013630 | | 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | -0.006289 | | 2 1 2 1 | 3 2 1 4 | 278 167 | (-) 38670 | 0.005405 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | -0.006289 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | -0.011210 | | 2 1 2 1 | 1 5 1 4 | 276 170 | (-) 38120 | 0.004758 | | 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | 0.010186 | | 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.011198 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (+) 38447 | -0.007898 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.010374 | | 2 1 2 1 | 4 1 1 5 | 279 221 | (-) 39002 | 0.005578 | | 2 1 2 1 | 1 2 1 5 | 276 222 | (+) 38172 | 0.010820 | | 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | 0.012543 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (+) 38448 | -0.006961 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.010363 | | 2 1 2 1 | 4 2 1 5 | 279 222 | (-) 39003 | 0.005269 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | -0.007715 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.005261 | | 2 1 2 1 | 1 5 1 5 | 276 225 | (+) 38175 | 0.008685 | | 2 1 2 1 | 1 5 1 5 | 276 225 | (-) 38175 | 0.007509 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.008972 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.011472 | | 3 1 3 1 | 2 1 1 4 | 308 166 | (-) 47444 | -0.005292 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.009174 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.013630 | | 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | -0.006289 | | 3 1 3 1 | 3 2 1 4 | 309 167 | (-) 47753 | 0.005405 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | -0.006289 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | -0.011210 | | 3 1 3 1 | 1 5 1 4 | 307 170 | (-) 47141 | 0.004758 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | 0.010186 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.011198 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (+) 47499 | -0.007898 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.010374 | | 3 1 3 1 | 4 1 1 5 | 310 221 | (-) 48116 | 0.005578 | | 3 1 3 1 | 1 2 1 5 | 307 222 | (+) 47193 | 0.010820 | | 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | 0.012543 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (+) 47500 | -0.006961 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.010363 | | 3 1 3 1 | 4 2 1 5 | 310 222 | (-) 48117 | 0.005269 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.007715 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.005261 | | 3 1 3 1 | 1 5 1 5 | 307 225 | (+) 47196 | 0.008685 | | 3 1 3 1 | 1 5 1 5 | 307 225 | (-) 47196 | 0.007509 | | 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | 0.014742 | | 2 2 1 1 | 2 1 5 4 | 126 94 | (-) 64922 | -0.006246 | | 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | 0.008181 | | 2 2 1 1 | 6 1 5 4 | 130 94 | (-) 65432 | -0.004980 | | 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | -0.009755 | | 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | -0.005690 | | 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | 0.014180 | | 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | -0.007052 | | 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | -0.007593 | | 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.012499 | | 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | -0.012061 | | 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | 0.008779 | | 1 2 2 1 | 1 2 1 5 | 156 126 | (-) 69169 | 0.005647 | | 1 2 2 1 | 2 2 1 5 | 157 126 | (-) 69325 | 0.006334 | | 1 2 2 1 | 3 2 1 5 | 158 126 | (-) 69482 | -0.005220 | | 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | 0.014742 | | 3 3 1 1 | 2 1 5 4 | 126 94 | (-) 90573 | -0.006246 | | 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | 0.008181 | | 3 3 1 1 | 6 1 5 4 | 130 94 | (-) 91083 | -0.004980 | | 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | -0.009755 | | 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | -0.005690 | | 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | 0.014180 | | 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | -0.007052 | | 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | -0.007593 | | 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.012499 | | 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | -0.012061 | | 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | 0.008779 | | 1 3 3 1 | 1 2 1 5 | 172 126 | (-) 97436 | 0.005647 | | 1 3 3 1 | 2 2 1 5 | 173 126 | (-) 97608 | 0.006334 | | 1 3 3 1 | 3 2 1 5 | 174 126 | (-) 97781 | -0.005220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198594 Printed all double excitations greater than 0.004735 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6438 % Double Excitation Contribution (+/-): 2.0737 % / 2.2825 % ||T1||/||T2|| : 4.6857 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 | 276 | | 0.637600 | | 2 2 | 2 1 | 277 | | -0.232383 | | 3 3 | 1 1 | 307 | | 0.637600 | | 3 3 | 2 1 | 308 | | -0.232383 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.074858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.195595 Printed all double excitations greater than 0.041743 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.287953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288061 7.838538 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.288061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288061 7.838529 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.287594042176707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6054 % Double Excitation Contribution (+/-): 0.3025 % / 1.0921 % ||T1||/||T2|| : 8.4087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.565794 | | 1 1 | 2 5 | 222 | | 0.607927 | | 1 1 | 3 5 | 223 | | -0.506728 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 168 166 | (-) 14194 | -0.010244 | | 1 1 1 1 | 8 1 4 4 | 173 166 | (-) 15044 | 0.007065 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (+) 24919 | 0.006782 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | 0.008273 | | 1 1 1 1 | 5 1 5 4 | 225 166 | (+) 25366 | -0.007766 | | 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | -0.006914 | | 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | 0.006720 | | 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | -0.008052 | | 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | -0.007896 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (+) 24920 | 0.009186 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | 0.009950 | | 1 1 1 1 | 5 2 5 4 | 225 167 | (+) 25367 | -0.006656 | | 1 1 1 1 | 8 2 5 4 | 228 167 | (+) 26045 | -0.005533 | | 1 1 1 1 | 1 3 5 4 | 221 168 | (-) 24478 | 0.006858 | | 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | 0.004817 | | 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | -0.008782 | | 1 1 1 1 | 1 5 5 4 | 221 170 | (-) 24480 | -0.007081 | | 1 1 1 1 | 2 5 5 4 | 222 170 | (-) 24701 | -0.005055 | | 1 1 1 1 | 8 5 5 4 | 228 170 | (+) 26048 | -0.004891 | | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.021378 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.015482 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.009131 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.013692 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.006680 | | 1 1 1 1 | 11 1 5 5 | 231 221 | (-) 26786 | 0.007049 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.019059 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.009285 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.010979 | | 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.007155 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.008993 | | 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | -0.008098 | | 1 1 1 1 | 13 5 5 5 | 233 225 | (-) 27253 | 0.004732 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.008921 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.011411 | | 2 1 2 1 | 2 1 1 4 | 277 166 | (-) 38392 | -0.005265 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.009123 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.013565 | | 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | -0.006258 | | 2 1 2 1 | 3 2 1 4 | 278 167 | (-) 38670 | 0.005396 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | -0.006260 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | -0.011173 | | 2 1 2 1 | 1 5 1 4 | 276 170 | (-) 38120 | 0.004744 | | 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | 0.010127 | | 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.011126 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (+) 38447 | -0.007856 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.010319 | | 2 1 2 1 | 4 1 1 5 | 279 221 | (-) 39002 | 0.005555 | | 2 1 2 1 | 1 2 1 5 | 276 222 | (+) 38172 | 0.010762 | | 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | 0.012472 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (+) 38448 | -0.006921 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.010309 | | 2 1 2 1 | 4 2 1 5 | 279 222 | (-) 39003 | 0.005246 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | -0.007685 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.005241 | | 2 1 2 1 | 1 5 1 5 | 276 225 | (+) 38175 | 0.008662 | | 2 1 2 1 | 1 5 1 5 | 276 225 | (-) 38175 | 0.007490 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.008921 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.011411 | | 3 1 3 1 | 2 1 1 4 | 308 166 | (-) 47444 | -0.005265 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.009123 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.013565 | | 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | -0.006258 | | 3 1 3 1 | 3 2 1 4 | 309 167 | (-) 47753 | 0.005396 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | -0.006260 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | -0.011173 | | 3 1 3 1 | 1 5 1 4 | 307 170 | (-) 47141 | 0.004744 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | 0.010127 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.011126 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (+) 47499 | -0.007856 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.010319 | | 3 1 3 1 | 4 1 1 5 | 310 221 | (-) 48116 | 0.005555 | | 3 1 3 1 | 1 2 1 5 | 307 222 | (+) 47193 | 0.010762 | | 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | 0.012472 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (+) 47500 | -0.006921 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.010309 | | 3 1 3 1 | 4 2 1 5 | 310 222 | (-) 48117 | 0.005246 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.007685 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.005241 | | 3 1 3 1 | 1 5 1 5 | 307 225 | (+) 47196 | 0.008662 | | 3 1 3 1 | 1 5 1 5 | 307 225 | (-) 47196 | 0.007490 | | 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | 0.014679 | | 2 2 1 1 | 2 1 5 4 | 126 94 | (-) 64922 | -0.006221 | | 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | 0.008177 | | 2 2 1 1 | 6 1 5 4 | 130 94 | (-) 65432 | -0.004981 | | 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | -0.009724 | | 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | -0.005688 | | 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | 0.014171 | | 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | -0.007050 | | 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | -0.007590 | | 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.012436 | | 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | -0.012003 | | 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | 0.008746 | | 1 2 2 1 | 1 2 1 5 | 156 126 | (-) 69169 | 0.005619 | | 1 2 2 1 | 2 2 1 5 | 157 126 | (-) 69325 | 0.006306 | | 1 2 2 1 | 3 2 1 5 | 158 126 | (-) 69482 | -0.005205 | | 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | 0.014679 | | 3 3 1 1 | 2 1 5 4 | 126 94 | (-) 90573 | -0.006221 | | 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | 0.008177 | | 3 3 1 1 | 6 1 5 4 | 130 94 | (-) 91083 | -0.004981 | | 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | -0.009724 | | 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | -0.005688 | | 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | 0.014171 | | 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | -0.007050 | | 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | -0.007590 | | 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.012436 | | 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | -0.012003 | | 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | 0.008746 | | 1 3 3 1 | 1 2 1 5 | 172 126 | (-) 97436 | 0.005619 | | 1 3 3 1 | 2 2 1 5 | 173 126 | (-) 97608 | 0.006306 | | 1 3 3 1 | 3 2 1 5 | 174 126 | (-) 97781 | -0.005205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198601 Printed all double excitations greater than 0.004724 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 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= 0.437776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2183002024 5.9402506803 2 0.4039674878 10.9925145176 3 0.4227245071 11.5029189781 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.357354482871600 @@ 2 2 -124.171687197505818 @@ 2 3 -124.152930178143251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0844 % Double Excitation Contribution : 6.9156 % ||T1||/||T2|| : 3.6688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.898005 | | 2 1 | 2 5 | 126 | | -0.293616 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.053026 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.055371 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.100067 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.055033 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.055033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.192961 Printed all double excitations greater than 0.052595 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7177 % Double Excitation Contribution : 16.2823 % ||T1||/||T2|| : 2.2675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.415704 | | 2 1 | 1 5 | 125 | | 0.307532 | | 2 1 | 2 5 | 126 | | 0.716371 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.173421 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.108406 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.178919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9243 Printed all single excitations greater than 0.182995 Printed all double excitations greater than 0.080703 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8494 % Double Excitation Contribution : 19.1506 % ||T1||/||T2|| : 2.0547 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 | 156 | | 0.217620 | | 1 2 | 2 1 | 157 | | 0.251724 | | 2 1 | 1 4 | 94 | | -0.610894 | | 2 1 | 2 4 | 95 | | 0.199811 | | 2 1 | 2 5 | 126 | | 0.471548 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.183674 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.099136 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.146477 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.089437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9051 Printed all single excitations greater than 0.179833 Printed all double excitations greater than 0.087523 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= 0.422725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218348 5.941546 2 0.404127 10.996863 3 0.422869 11.506850 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= 0.422869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218347 5.941535 2 0.404126 10.996826 3 0.422868 11.506816 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.152786958698130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0947 % Double Excitation Contribution : 6.9053 % ||T1||/||T2|| : 3.6717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.898022 | | 2 1 | 2 5 | 126 | | -0.293705 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.052852 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.055334 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.100041 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.055017 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.055017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.192971 Printed all double excitations greater than 0.052556 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8707 % Double Excitation Contribution : 16.1293 % ||T1||/||T2|| : 2.2803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.413505 | | 2 1 | 1 5 | 125 | | 0.308379 | | 2 1 | 2 5 | 126 | | 0.718475 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.171569 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.107141 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.178958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9248 Printed all single excitations greater than 0.183162 Printed all double excitations greater than 0.080323 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.9046 % Double Excitation Contribution : 19.0954 % ||T1||/||T2|| : 2.0584 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 | 156 | | 0.218854 | | 1 2 | 2 1 | 157 | | 0.252595 | | 2 1 | 1 4 | 94 | | -0.613204 | | 2 1 | 2 4 | 95 | | 0.200594 | | 2 1 | 2 5 | 126 | | 0.468034 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.183040 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.098625 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.146049 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.089964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9054 Printed all single excitations greater than 0.179894 Printed all double excitations greater than 0.087397 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= 0.404126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218406 5.943124 2 0.404320 11.002095 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= 0.404320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218405 5.943110 2 0.404318 11.002047 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.171336887596169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1072 % Double Excitation Contribution : 6.8928 % ||T1||/||T2|| : 3.6753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.898044 | | 2 1 | 2 5 | 126 | | -0.293815 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.052640 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.055301 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.100011 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.054992 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.192984 Printed all double excitations greater than 0.052508 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.0547 % Double Excitation Contribution : 15.9453 % ||T1||/||T2|| : 2.2960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.410656 | | 2 1 | 1 5 | 125 | | 0.309356 | | 2 1 | 2 5 | 126 | | 0.721092 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.169420 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.105597 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.178925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9253 Printed all single excitations greater than 0.183363 Printed all double excitations greater than 0.079863 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.218405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218934 5.957503 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.218934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218933 5.957472 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.356721625482365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2205 % Double Excitation Contribution : 6.7795 % ||T1||/||T2|| : 3.7082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.898250 | | 2 1 | 2 5 | 126 | | -0.294845 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.055049 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.099693 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.054770 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.193102 Printed all double excitations greater than 0.052075 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 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= 0.416830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1211296101 3.2961043609 2 0.3866384664 10.5209678604 3 0.4049893727 11.0203214224 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.454525075114489 @@ 2 2 -124.189016218828570 @@ 2 3 -124.170665312528030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2518 % Double Excitation Contribution (+/-): 0.1206 % / 0.6275 % ||T1||/||T2|| : 11.5178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.897618 | | 2 1 | 2 5 | 126 | | -0.407727 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023887 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.025313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199250 Printed all double excitations greater than 0.017299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7365 % Double Excitation Contribution (+/-): 1.7407 % / 5.5227 % ||T1||/||T2|| : 3.5732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.838556 | | 2 1 | 2 4 | 95 | | 0.341331 | | 2 1 | 2 5 | 126 | | 0.203133 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.059738 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.080505 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.097013 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.086414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.192600 Printed all double excitations greater than 0.053902 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9777 % Double Excitation Contribution (+/-): 0.9081 % / 3.1142 % ||T1||/||T2|| : 4.8848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.374546 | | 2 1 | 2 5 | 126 | | 0.867184 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.065188 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.084517 | | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.048154 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.048255 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.067817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.195936 Printed all double excitations greater than 0.040111 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= 0.404989 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121147 3.296567 2 0.386784 10.524935 3 0.405118 11.023830 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= 0.405118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121147 3.296565 2 0.386785 10.524948 3 0.405118 11.023815 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.170536930044520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2528 % Double Excitation Contribution (+/-): 0.1204 % / 0.6268 % ||T1||/||T2|| : 11.5255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.897602 | | 2 1 | 2 5 | 126 | | -0.407771 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023882 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.025311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199251 Printed all double excitations greater than 0.017288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8588 % Double Excitation Contribution (+/-): 1.7045 % / 5.4366 % ||T1||/||T2|| : 3.6060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.838265 | | 2 1 | 2 4 | 95 | | 0.341173 | | 2 1 | 2 5 | 126 | | 0.206498 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.059636 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.078978 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.095435 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.084914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.192727 Printed all double excitations greater than 0.053446 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0345 % Double Excitation Contribution (+/-): 0.8867 % / 3.0787 % ||T1||/||T2|| : 4.9211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.374533 | | 2 1 | 2 5 | 126 | | 0.866365 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.064085 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.083525 | | 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.047708 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.048024 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.066702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.195994 Printed all double excitations greater than 0.039827 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= 0.386785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121173 3.297281 2 0.387002 10.530860 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= 0.387002 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121173 3.297278 2 0.387003 10.530881 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 -124.188651917156562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2547 % Double Excitation Contribution (+/-): 0.1201 % / 0.6253 % ||T1||/||T2|| : 11.5400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.897584 | | 2 1 | 2 5 | 126 | | -0.407825 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023863 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.025297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199253 Printed all double excitations greater than 0.017266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0354 % Double Excitation Contribution (+/-): 1.6532 % / 5.3114 % ||T1||/||T2|| : 3.6549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | -0.837754 | | 2 1 | 2 4 | 95 | | 0.340951 | | 2 1 | 2 5 | 126 | | 0.211315 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.059454 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.076767 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.093141 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.082682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.192910 Printed all double excitations greater than 0.052781 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121496 3.306071 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121496 3.306069 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 -124.454158891666424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2775 % Double Excitation Contribution (+/-): 0.1155 % / 0.6070 % ||T1||/||T2|| : 11.7224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.897269 | | 2 1 | 2 5 | 126 | | -0.408690 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023643 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.025111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199276 Printed all double excitations greater than 0.017000 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 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= 0.437776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2183002024 5.9402506803 2 0.4039674878 10.9925145176 3 0.4227245071 11.5029189781 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.357354482871614 @@ 3 2 -124.171687197505761 @@ 3 3 -124.152930178143237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0844 % Double Excitation Contribution : 6.9156 % ||T1||/||T2|| : 3.6688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.898005 | | 3 1 | 2 5 | 126 | | -0.293616 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.053026 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.055371 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.100067 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.055033 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.055033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.192961 Printed all double excitations greater than 0.052595 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7177 % Double Excitation Contribution : 16.2823 % ||T1||/||T2|| : 2.2675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.415704 | | 3 1 | 1 5 | 125 | | 0.307532 | | 3 1 | 2 5 | 126 | | 0.716371 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.108406 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.173421 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.178919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9243 Printed all single excitations greater than 0.182995 Printed all double excitations greater than 0.080703 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8494 % Double Excitation Contribution : 19.1506 % ||T1||/||T2|| : 2.0547 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 | 172 | | 0.217620 | | 1 3 | 2 1 | 173 | | 0.251724 | | 3 1 | 1 4 | 94 | | -0.610894 | | 3 1 | 2 4 | 95 | | 0.199811 | | 3 1 | 2 5 | 126 | | 0.471548 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.099136 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.183674 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.146477 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.089437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9051 Printed all single excitations greater than 0.179833 Printed all double excitations greater than 0.087523 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= 0.422725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218348 5.941546 2 0.404127 10.996863 3 0.422869 11.506850 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= 0.422869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218347 5.941535 2 0.404126 10.996826 3 0.422868 11.506816 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.152786958698115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0947 % Double Excitation Contribution : 6.9053 % ||T1||/||T2|| : 3.6717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.898022 | | 3 1 | 2 5 | 126 | | -0.293705 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.052852 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.055334 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.100041 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.055017 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.055017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.192971 Printed all double excitations greater than 0.052556 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8707 % Double Excitation Contribution : 16.1293 % ||T1||/||T2|| : 2.2803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.413505 | | 3 1 | 1 5 | 125 | | 0.308379 | | 3 1 | 2 5 | 126 | | 0.718475 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.107141 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.171569 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.178958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9248 Printed all single excitations greater than 0.183162 Printed all double excitations greater than 0.080323 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.9046 % Double Excitation Contribution : 19.0954 % ||T1||/||T2|| : 2.0584 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 | 172 | | 0.218854 | | 1 3 | 2 1 | 173 | | 0.252595 | | 3 1 | 1 4 | 94 | | -0.613204 | | 3 1 | 2 4 | 95 | | 0.200594 | | 3 1 | 2 5 | 126 | | 0.468034 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.098625 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.183040 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.146049 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.089964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9054 Printed all single excitations greater than 0.179894 Printed all double excitations greater than 0.087397 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= 0.404126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218406 5.943124 2 0.404320 11.002095 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= 0.404320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218405 5.943110 2 0.404318 11.002047 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.171336887596127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1072 % Double Excitation Contribution : 6.8928 % ||T1||/||T2|| : 3.6753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.898044 | | 3 1 | 2 5 | 126 | | -0.293815 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.052640 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.055301 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.100011 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.054992 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.192984 Printed all double excitations greater than 0.052508 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.0547 % Double Excitation Contribution : 15.9453 % ||T1||/||T2|| : 2.2960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.410656 | | 3 1 | 1 5 | 125 | | 0.309356 | | 3 1 | 2 5 | 126 | | 0.721092 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.105597 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.169420 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.178925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9253 Printed all single excitations greater than 0.183363 Printed all double excitations greater than 0.079863 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.218405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218934 5.957503 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.218934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218933 5.957472 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.356721625482379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2205 % Double Excitation Contribution : 6.7795 % ||T1||/||T2|| : 3.7082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.898250 | | 3 1 | 2 5 | 126 | | -0.294845 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.055049 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.099693 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.054770 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.193102 Printed all double excitations greater than 0.052075 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 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= 0.416830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1211296101 3.2961043609 2 0.3866384664 10.5209678604 3 0.4049893727 11.0203214224 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.454525075114503 @@ 3 2 -124.189016218828556 @@ 3 3 -124.170665312527944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2518 % Double Excitation Contribution (+/-): 0.1206 % / 0.6275 % ||T1||/||T2|| : 11.5178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.897618 | | 3 1 | 2 5 | 126 | | -0.407727 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023887 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.025313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199250 Printed all double excitations greater than 0.017299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7365 % Double Excitation Contribution (+/-): 1.7407 % / 5.5227 % ||T1||/||T2|| : 3.5732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.838556 | | 3 1 | 2 4 | 95 | | 0.341331 | | 3 1 | 2 5 | 126 | | 0.203133 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.059738 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.097013 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.080505 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.086414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.192600 Printed all double excitations greater than 0.053902 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9777 % Double Excitation Contribution (+/-): 0.9081 % / 3.1142 % ||T1||/||T2|| : 4.8848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.374546 | | 3 1 | 2 5 | 126 | | 0.867184 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.084517 | | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.048154 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.048255 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.065188 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.067817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.195936 Printed all double excitations greater than 0.040111 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= 0.404989 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121147 3.296567 2 0.386784 10.524935 3 0.405118 11.023830 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= 0.405118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121147 3.296565 2 0.386785 10.524948 3 0.405118 11.023815 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.170536930044449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2528 % Double Excitation Contribution (+/-): 0.1204 % / 0.6268 % ||T1||/||T2|| : 11.5255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.897602 | | 3 1 | 2 5 | 126 | | -0.407771 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023882 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.025311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199251 Printed all double excitations greater than 0.017288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8588 % Double Excitation Contribution (+/-): 1.7045 % / 5.4366 % ||T1||/||T2|| : 3.6060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.838265 | | 3 1 | 2 4 | 95 | | 0.341173 | | 3 1 | 2 5 | 126 | | 0.206498 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.059636 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.095435 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.078978 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.084914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.192727 Printed all double excitations greater than 0.053446 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0345 % Double Excitation Contribution (+/-): 0.8867 % / 3.0787 % ||T1||/||T2|| : 4.9211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.374533 | | 3 1 | 2 5 | 126 | | 0.866365 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.083525 | | 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.047708 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.048024 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.064085 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.066702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.195994 Printed all double excitations greater than 0.039827 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= 0.386785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121173 3.297281 2 0.387002 10.530860 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= 0.387002 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121173 3.297278 2 0.387003 10.530881 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 -124.188651917156562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2547 % Double Excitation Contribution (+/-): 0.1201 % / 0.6253 % ||T1||/||T2|| : 11.5400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.897584 | | 3 1 | 2 5 | 126 | | -0.407825 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023863 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.025297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199253 Printed all double excitations greater than 0.017266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0354 % Double Excitation Contribution (+/-): 1.6532 % / 5.3114 % ||T1||/||T2|| : 3.6549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | -0.837754 | | 3 1 | 2 4 | 95 | | 0.340951 | | 3 1 | 2 5 | 126 | | 0.211315 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.059454 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.093141 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.076767 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.082682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.192910 Printed all double excitations greater than 0.052781 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121496 3.306071 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121496 3.306069 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 -124.454158891666438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2775 % Double Excitation Contribution (+/-): 0.1155 % / 0.6070 % ||T1||/||T2|| : 11.7224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.897269 | | 3 1 | 2 5 | 126 | | -0.408690 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023643 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.025111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199276 Printed all double excitations greater than 0.017000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 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= 0.419590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3141468681 8.5483711254 2 0.3189519051 8.6791228331 3 0.3787090274 10.3051968478 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.261507817189724 @@ 4 2 -124.256702780200897 @@ 4 3 -124.196945657878700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3207 % Double Excitation Contribution : 18.6793 % ||T1||/||T2|| : 2.0865 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 | 112 | | 0.591619 | | 2 3 | 2 1 | 113 | | -0.218884 | | 3 2 | 1 1 | 81 | | 0.591619 | | 3 2 | 2 1 | 82 | | -0.218884 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.191116 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.089669 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.089669 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.095755 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.095755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9310 Printed all single excitations greater than 0.180356 Printed all double excitations greater than 0.086439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4317 % Double Excitation Contribution : 13.5683 % ||T1||/||T2|| : 2.5239 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 | 112 | | -0.611430 | | 2 3 | 2 1 | 113 | | 0.224736 | | 3 2 | 1 1 | 81 | | 0.611430 | | 3 2 | 2 1 | 82 | | -0.224736 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.074427 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.090853 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.090853 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.090853 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.090853 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.074427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.185937 Printed all double excitations greater than 0.073670 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.2811 % Double Excitation Contribution : 86.7189 % ||T1||/||T2|| : 0.3913 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 | 112 | | -0.151207 | | 3 2 | 1 1 | 81 | | -0.151207 | | 4 1 | 1 5 | 65 | | 0.264796 | | 4 1 | 2 5 | 66 | | -0.087520 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.773186 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.325573 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.325573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.072887 Printed all double excitations greater than 0.186246 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= 0.378709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314538 8.559028 2 0.319304 8.688700 3 0.379424 10.324642 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= 0.379424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314533 8.558887 2 0.319299 8.688571 3 0.379411 10.324309 Converged root to diff. 0.000012 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.196243308507647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.5575 % Double Excitation Contribution : 18.4425 % ||T1||/||T2|| : 2.1029 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 | 112 | | 0.592567 | | 2 3 | 2 1 | 113 | | -0.218994 | | 3 2 | 1 1 | 81 | | 0.592567 | | 3 2 | 2 1 | 82 | | -0.218994 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.189831 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.088627 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.088627 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.094730 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.094730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9316 Printed all single excitations greater than 0.180618 Printed all double excitations greater than 0.085890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6264 % Double Excitation Contribution : 13.3736 % ||T1||/||T2|| : 2.5451 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 | 112 | | -0.612197 | | 2 3 | 2 1 | 113 | | 0.224761 | | 3 2 | 1 1 | 81 | | 0.612197 | | 3 2 | 2 1 | 82 | | -0.224761 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.073932 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.089685 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.089685 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.089685 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.089685 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.073932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.186147 Printed all double excitations greater than 0.073140 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.3408 % Double Excitation Contribution : 86.6592 % ||T1||/||T2|| : 0.3924 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 | 112 | | -0.151023 | | 3 2 | 1 1 | 81 | | -0.151023 | | 4 1 | 1 5 | 65 | | 0.266130 | | 4 1 | 2 5 | 66 | | -0.087768 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.772993 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.325714 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.325714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.073050 Printed all double excitations greater than 0.186182 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= 0.319299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315065 8.573346 2 0.319782 8.701701 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= 0.319782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315062 8.573261 2 0.319779 8.701624 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.255875895366799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.8804 % Double Excitation Contribution : 18.1196 % ||T1||/||T2|| : 2.1258 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 | 112 | | 0.593871 | | 2 3 | 2 1 | 113 | | -0.219127 | | 3 2 | 1 1 | 81 | | 0.593871 | | 3 2 | 2 1 | 82 | | -0.219127 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.188027 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.087210 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.087210 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.093336 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.093336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9324 Printed all single excitations greater than 0.180976 Printed all double excitations greater than 0.085134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8894 % Double Excitation Contribution : 13.1106 % ||T1||/||T2|| : 2.5744 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 | 112 | | -0.613235 | | 2 3 | 2 1 | 113 | | 0.224791 | | 3 2 | 1 1 | 81 | | 0.613235 | | 3 2 | 2 1 | 82 | | -0.224791 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.073268 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.088102 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.088102 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.088102 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.088102 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.073268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.186429 Printed all double excitations greater than 0.072417 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315102 8.574350 Converged root to diff. -0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.260553100590698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.8980 % Double Excitation Contribution : 18.1020 % ||T1||/||T2|| : 2.1270 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 | 112 | | 0.593938 | | 2 3 | 2 1 | 113 | | -0.219144 | | 3 2 | 1 1 | 81 | | 0.593938 | | 3 2 | 2 1 | 82 | | -0.219144 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.187989 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.087111 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.087111 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.093238 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.093238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9325 Printed all single excitations greater than 0.180995 Printed all double excitations greater than 0.085093 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 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= 0.407176 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3125252926 8.5042458115 2 0.3128257718 8.5124222660 3 0.3541838589 9.6378330652 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.263129392687702 @@ 4 2 -124.262828913506695 @@ 4 3 -124.221470826371572 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2007 % Double Excitation Contribution (+/-): 1.2861 % / 3.5132 % ||T1||/||T2|| : 4.4538 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 | 112 | | 0.640150 | | 2 3 | 2 1 | 113 | | -0.233630 | | 3 2 | 1 1 | 81 | | 0.640150 | | 3 2 | 2 1 | 82 | | -0.233630 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.046030 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.046030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.195142 Printed all double excitations greater than 0.043815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2972 % Double Excitation Contribution (+/-): 1.4652 % / 7.2376 % ||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 3 | 1 1 | 112 | | -0.628442 | | 2 3 | 2 1 | 113 | | 0.230466 | | 3 2 | 1 1 | 81 | | 0.628442 | | 3 2 | 2 1 | 82 | | -0.230466 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.155127 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.070693 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.070693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.191099 Printed all double excitations greater than 0.059001 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.0329 % Double Excitation Contribution (+/-): 3.4501 % / 60.5170 % ||T1||/||T2|| : 0.7505 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 | 112 | | -0.395182 | | 2 3 | 2 1 | 113 | | 0.141529 | | 3 2 | 1 1 | 81 | | 0.395182 | | 3 2 | 2 1 | 82 | | -0.141529 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.620181 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.277798 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.277798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.120055 Printed all double excitations greater than 0.159959 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= 0.354184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312888 8.514123 2 0.313336 8.526311 3 0.355367 9.670034 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= 0.355367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312899 8.514405 2 0.313342 8.526476 3 0.355344 9.669398 Converged root to diff. 0.000023 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.220310847705491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2923 % Double Excitation Contribution (+/-): 1.2644 % / 3.4433 % ||T1||/||T2|| : 4.4991 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 | 112 | | 0.640551 | | 2 3 | 2 1 | 113 | | -0.233478 | | 3 2 | 1 1 | 81 | | 0.640551 | | 3 2 | 2 1 | 82 | | -0.233478 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.045205 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.045205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.195236 Printed all double excitations greater than 0.043395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5258 % Double Excitation Contribution (+/-): 1.4346 % / 7.0395 % ||T1||/||T2|| : 3.2864 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 | 112 | | -0.629322 | | 2 3 | 2 1 | 113 | | 0.230489 | | 3 2 | 1 1 | 81 | | 0.629322 | | 3 2 | 2 1 | 82 | | -0.230489 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.152157 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.069394 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.069394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.191338 Printed all double excitations greater than 0.058221 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.5293 % Double Excitation Contribution (+/-): 3.4086 % / 61.0622 % ||T1||/||T2|| : 0.7424 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 | 112 | | -0.392519 | | 2 3 | 2 1 | 113 | | 0.140177 | | 3 2 | 1 1 | 81 | | 0.392519 | | 3 2 | 2 1 | 82 | | -0.140177 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.623693 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.279554 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.279554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.119213 Printed all double excitations greater than 0.160587 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= 0.313342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313151 8.521260 2 0.313700 8.536218 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= 0.313700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313154 8.521343 2 0.313703 8.536295 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.261951614967813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3585 % Double Excitation Contribution (+/-): 1.2491 % / 3.3924 % ||T1||/||T2|| : 4.5326 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 | 112 | | 0.640848 | | 2 3 | 2 1 | 113 | | -0.233348 | | 3 2 | 1 1 | 81 | | 0.640848 | | 3 2 | 2 1 | 82 | | -0.233348 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.044614 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.044614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.195303 Printed all double excitations greater than 0.043088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6981 % Double Excitation Contribution (+/-): 1.4132 % / 6.8887 % ||T1||/||T2|| : 3.3235 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 | 112 | | -0.629998 | | 2 3 | 2 1 | 113 | | 0.230472 | | 3 2 | 1 1 | 81 | | 0.629998 | | 3 2 | 2 1 | 82 | | -0.230472 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.149811 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.068367 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.068367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.191518 Printed all double excitations greater than 0.057626 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313149 8.521216 Converged root to diff. 0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.262505746980409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3585 % Double Excitation Contribution (+/-): 1.2491 % / 3.3924 % ||T1||/||T2|| : 4.5326 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 | 112 | | 0.640848 | | 2 3 | 2 1 | 113 | | -0.233348 | | 3 2 | 1 1 | 81 | | 0.640848 | | 3 2 | 2 1 | 82 | | -0.233348 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.044614 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.044614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.195303 Printed all double excitations greater than 0.043088 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.1183543609 Total MP2 energy: -124.5476393017 Total CC2 energy: -124.5564133994 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3083612 | 8.39093 | 67677.450 | 92.15 | | ^1A1 | 2 | 0.3151419 | 8.57545 | 69165.643 | 91.14 | | ^1A1 | 3 | 0.3588184 | 9.76394 | 78751.528 | 94.90 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2870257 | 7.81037 | 62994.866 | 99.12 | | ^3A1 | 2 | 0.2962619 | 8.06170 | 65021.973 | 97.35 | | ^3A1 | 3 | 0.3036377 | 8.26240 | 66640.782 | 97.03 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2182725 | 5.93950 | 47905.285 | 96.37 | | ^1B1 | 2 | 0.4119639 | 11.21011 | 90415.631 | 95.95 | | ^1B1 | 3 | 0.4271459 | 11.62323 | 93747.685 | 92.52 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1133335 | 3.08396 | 24873.829 | 99.61 | | ^3B1 | 2 | 0.3881033 | 10.56083 | 85178.820 | 97.82 | | ^3B1 | 3 | 0.4101981 | 11.16206 | 90028.075 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2182725 | 5.93950 | 47905.285 | 96.37 | | ^1B2 | 2 | 0.4119639 | 11.21011 | 90415.631 | 95.95 | | ^1B2 | 3 | 0.4271459 | 11.62323 | 93747.685 | 92.52 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1133335 | 3.08396 | 24873.829 | 99.61 | | ^3B2 | 2 | 0.3881033 | 10.56083 | 85178.820 | 97.82 | | ^3B2 | 3 | 0.4101981 | 11.16206 | 90028.075 | 98.64 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3083613 | 8.39094 | 67677.492 | 90.73 | | ^1A2 | 2 | 0.3095721 | 8.42389 | 67943.232 | 91.34 | | ^1A2 | 3 | 0.5318263 | 14.47173 | 116722.385 | 91.18 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3036381 | 8.26241 | 66640.867 | 97.03 | | ^3A2 | 2 | 0.3091653 | 8.41282 | 67853.938 | 96.79 | | ^3A2 | 3 | 0.5325330 | 14.49096 | 116877.477 | 97.28 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2480522432 2 ^1A1 -124.2412715385 3 ^1A1 -124.1975950335 1 ^3A1 -124.2693876667 2 ^3A1 -124.2601514870 3 ^3A1 -124.2527756521 1 ^1B1 -124.3381408604 2 ^1B1 -124.1444494695 3 ^1B1 -124.1292675135 1 ^3B1 -124.4430798948 2 ^3B1 -124.1683101370 3 ^3B1 -124.1462153029 1 ^1B2 -124.3381408604 2 ^1B2 -124.1444494695 3 ^1B2 -124.1292675135 1 ^3B2 -124.4430798948 2 ^3B2 -124.1683101370 3 ^3B2 -124.1462153029 1 ^1A2 -124.2480520523 2 ^1A2 -124.2468412543 3 ^1A2 -124.0245870785 1 ^3A2 -124.2527752643 2 ^3A2 -124.2472481049 3 ^3A2 -124.0238804250 Total SCF energy: -124.1183543609 Total RSTAR energy: -124.5564133994 Total CCSD energy: -124.5581617331 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3293570 | 8.96226 | 72285.499 | 90.87 | | ^1A1 | 2 | 0.3419043 | 9.30369 | 75039.328 | 94.07 | | ^1A1 | 3 | 0.3725283 | 10.13701 | 81760.512 | 90.60 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2938247 | 7.99538 | 64487.070 | 99.02 | | ^3A1 | 2 | 0.3135825 | 8.53302 | 68823.414 | 97.69 | | ^3A1 | 3 | 0.3244793 | 8.82953 | 71214.979 | 97.57 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2208061 | 6.00844 | 48461.329 | 94.36 | | ^1B1 | 2 | 0.4154775 | 11.30572 | 91186.778 | 92.07 | | ^1B1 | 3 | 0.4377757 | 11.91248 | 96080.651 | 90.09 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1199101 | 3.26292 | 26317.221 | 99.45 | | ^3B1 | 2 | 0.3983420 | 10.83944 | 87425.965 | 97.85 | | ^3B1 | 3 | 0.4168301 | 11.34252 | 91483.632 | 98.13 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2208061 | 6.00844 | 48461.329 | 94.36 | | ^1B2 | 2 | 0.4154775 | 11.30572 | 91186.778 | 92.07 | | ^1B2 | 3 | 0.4377757 | 11.91248 | 96080.651 | 90.09 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1199101 | 3.26292 | 26317.221 | 99.45 | | ^3B2 | 2 | 0.3983420 | 10.83944 | 87425.965 | 97.85 | | ^3B2 | 3 | 0.4168301 | 11.34252 | 91483.632 | 98.13 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3293582 | 8.96229 | 72285.767 | 89.24 | | ^1A2 | 2 | 0.3333489 | 9.07088 | 73161.626 | 92.94 | | ^1A2 | 3 | 0.4195901 | 11.41763 | 92089.378 | 17.78 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3244816 | 8.82959 | 71215.489 | 97.57 | | ^3A2 | 2 | 0.3282271 | 8.93151 | 72037.511 | 96.14 | | ^3A2 | 3 | 0.4071756 | 11.07981 | 89364.708 | 18.29 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2288047609 2 ^1A1 -124.2162573930 3 ^1A1 -124.1856334262 1 ^3A1 -124.2643370200 2 ^3A1 -124.2445791845 3 ^3A1 -124.2336824097 1 ^1B1 -124.3373556698 2 ^1B1 -124.1426841977 3 ^1B1 -124.1203860725 1 ^3B1 -124.4382516479 2 ^3B1 -124.1598197208 3 ^3B1 -124.1413316326 1 ^1B2 -124.3373556698 2 ^1B2 -124.1426841977 3 ^1B2 -124.1203860725 1 ^3B2 -124.4382516479 2 ^3B2 -124.1598197208 3 ^3B2 -124.1413316326 1 ^1A2 -124.2288035431 2 ^1A2 -124.2248128359 3 ^1A2 -124.1385716476 1 ^3A2 -124.2336800857 2 ^3A2 -124.2299346778 3 ^3A2 -124.1509861610 Total SCF energy: -124.1183543609 Total RSTAR energy: -124.5581617331 Total CC3 energy: -124.5756546853 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3151009 | 8.57433 | 69156.648 | 84.86 | | ^1A1 | 2 | 0.3264215 | 8.88238 | 71641.237 | 88.87 | | ^1A1 | 3 | 0.3614561 | 9.83572 | 79330.437 | 85.86 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2880606 | 7.83853 | 63222.003 | 98.61 | | ^3A1 | 2 | 0.3044978 | 8.28581 | 66829.548 | 95.64 | | ^3A1 | 3 | 0.3131418 | 8.52102 | 68726.682 | 95.36 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2189331 | 5.95747 | 48050.252 | 93.22 | | ^1B1 | 2 | 0.4043178 | 11.00205 | 88737.499 | 84.05 | | ^1B1 | 3 | 0.4228677 | 11.50682 | 92808.738 | 80.90 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1214958 | 3.30607 | 26665.244 | 99.28 | | ^3B1 | 2 | 0.3870028 | 10.53088 | 84937.289 | 93.04 | | ^3B1 | 3 | 0.4051178 | 11.02381 | 88913.069 | 96.03 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2189331 | 5.95747 | 48050.252 | 93.22 | | ^1B2 | 2 | 0.4043178 | 11.00205 | 88737.499 | 84.05 | | ^1B2 | 3 | 0.4228677 | 11.50682 | 92808.738 | 80.90 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1214958 | 3.30607 | 26665.244 | 99.28 | | ^3B2 | 2 | 0.3870028 | 10.53088 | 84937.289 | 93.04 | | ^3B2 | 3 | 0.4051178 | 11.02381 | 88913.069 | 96.03 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3151016 | 8.57435 | 69156.804 | 81.90 | | ^1A2 | 2 | 0.3197788 | 8.70162 | 70183.331 | 86.89 | | ^1A2 | 3 | 0.3794114 | 10.32431 | 83271.171 | 13.34 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3131489 | 8.52122 | 68728.247 | 95.36 | | ^3A2 | 2 | 0.3137031 | 8.53629 | 68849.865 | 91.70 | | ^3A2 | 3 | 0.3553438 | 9.66940 | 77988.957 | 35.53 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2605538070 2 ^1A1 -124.2492331891 3 ^1A1 -124.2141986169 1 ^3A1 -124.2875940422 2 ^3A1 -124.2711568563 3 ^3A1 -124.2625128792 1 ^1B1 -124.3567216255 2 ^1B1 -124.1713368876 3 ^1B1 -124.1527869587 1 ^3B1 -124.4541588917 2 ^3B1 -124.1886519172 3 ^3B1 -124.1705369300 1 ^1B2 -124.3567216255 2 ^1B2 -124.1713368876 3 ^1B2 -124.1527869587 1 ^3B2 -124.4541588917 2 ^3B2 -124.1886519172 3 ^3B2 -124.1705369300 1 ^1A2 -124.2605531006 2 ^1A2 -124.2558758954 3 ^1A2 -124.1962433085 1 ^3A2 -124.2625057470 2 ^3A2 -124.2619516150 3 ^3A2 -124.2203108477 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 114360.605 28668.027 Date and time (Linux) : Wed Jan 22 17:41:50 2020 Host name : nazare086.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 31 hours 46 minutes 8 seconds Total wall time used in DALTON: 7 hours 57 minutes 51 seconds Date and time (Linux) : Wed Jan 22 17:41:50 2020 Host name : nazare086.cluster