************************************************************************ *************** 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 2.800 ******************************************************************* *********** 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 1.02727119 Isotope 1 5 : 0.00000000 0.00000000 -1.77272881 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 -1.7727288069 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0272711931 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 : 1.481696 0.000000 Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.481696 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 15.302504 0.000000 1.000000 0.000000 IC 15.302504 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 33025.90 MHz ( 1.101626 cm-1) @ Nuclear repulsion energy : 16.071428571429 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 0.38179670 0.97043036 3.23700726 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: 1.26 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 -26.383811 -7.698520 -1.682706 -0.799835 -0.414014 -0.206214 Huckel EWMO eigenvalues for symmetry : 2 -0.754423 -0.285477 Huckel EWMO eigenvalues for symmetry : 3 -0.754423 -0.285477 ********************************************************************** *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 -124.002969173 1.68D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.992676 @ MULPOP B 0.54; F -0.54; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.115189004 5.20D-01 -1.12D-01 5 1 1 0 Virial theorem: -V/T = 2.008587 @ MULPOP B 0.34; F -0.34; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -124.127699802 2.11D-01 -1.25D-02 5 1 1 0 Virial theorem: -V/T = 2.000317 @ MULPOP B 0.37; F -0.37; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -124.130330091 5.49D-02 -2.63D-03 5 1 1 0 Virial theorem: -V/T = 2.002998 @ MULPOP B 0.35; F -0.35; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -124.130803645 1.94D-02 -4.74D-04 5 1 1 0 Virial theorem: -V/T = 2.002760 @ MULPOP B 0.36; F -0.36; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -124.130880768 4.16D-03 -7.71D-05 5 1 1 0 Virial theorem: -V/T = 2.002759 @ MULPOP B 0.36; F -0.36; ----------------------------------------------------------------------------- @ 7 -124.130883598 5.08D-04 -2.83D-06 5 1 1 0 Virial theorem: -V/T = 2.002776 @ MULPOP B 0.36; F -0.36; ----------------------------------------------------------------------------- @ 8 -124.130883648 6.80D-05 -4.96D-08 5 1 1 0 Virial theorem: -V/T = 2.002775 @ MULPOP B 0.36; F -0.36; ----------------------------------------------------------------------------- @ 9 -124.130883649 6.23D-06 -6.90D-10 5 1 1 0 Virial theorem: -V/T = 2.002775 @ MULPOP B 0.36; F -0.36; ----------------------------------------------------------------------------- @ 10 -124.130883649 8.32D-07 -4.06D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -124.130883648635 8.32D-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 -26.32083374 -7.75962086 -1.59568033 -0.76263336 -0.43374256 0.11976003 0.13851530 0.34549386 0.36688555 0.43070983 0.49041455 0.63270964 0.74408092 1.06693644 1.07838910 1.14084566 1.17300788 1.26966851 1.51902965 1.82256658 1.82848718 2.16935836 2.30246925 2.39388153 2.56474095 2 B1 -0.66896886 0.05363604 0.20876686 0.43448841 0.65102544 0.73106532 1.11123363 1.20186514 1.40119496 1.51642196 2.18237275 2.42789345 2.46241954 3.35341666 3.83198648 3.90844342 4.03324538 4.10483324 4.59923947 4.97269571 5.32351577 3 B2 -0.66896886 0.05363604 0.20876686 0.43448841 0.65102544 0.73106532 1.11123363 1.20186514 1.40119496 1.51642196 2.18237275 2.42789345 2.46241954 3.35341666 3.83198648 3.90844342 4.03324538 4.10483324 4.59923947 4.97269571 5.32351577 4 A2 0.36688555 1.06693644 1.17300788 1.82256658 2.39388153 3.36827471 3.44441323 3.93057735 4.97072478 5.08149830 5.50260553 11.95431705 12.05520314 14.98369904 15.43764477 31.43787709 E(LUMO) : 0.05363604 au (symmetry 2) - E(HOMO) : -0.43374256 au (symmetry 1) ------------------------------------------ gap : 0.48737860 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.458 1.316 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.130883648635 @ Nuclear repulsion: 16.071428571429 @ Electronic energy: -140.202312220063 @ Final gradient norm: 0.000000831961 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 0.9992 -0.0076 0.0047 -0.0030 -0.1360 0.0796 2 B :s 0.0002 -0.0049 0.1328 -0.4866 -0.8251 -0.8190 0.6451 3 B :s -0.0001 -0.0085 0.0029 -0.0695 0.0537 -4.1376 2.3713 4 B :s -0.0000 0.0150 -0.0423 0.1745 -0.1141 4.3215 -3.1777 5 B :s 0.0000 0.0014 -0.0251 0.1461 -0.1309 7.7841 -3.4174 6 B :pz 0.0001 0.0327 0.1290 -0.2776 0.5053 0.2662 0.1287 7 B :pz -0.0002 -0.0187 -0.0022 -0.0198 -0.0139 0.2203 0.6524 8 B :pz 0.0003 -0.0201 -0.0601 0.1677 -0.0411 -1.3986 -3.1364 9 B :pz -0.0000 -0.0082 -0.0284 0.0793 -0.0818 0.5517 1.5943 10 B :dxx -0.0000 0.0008 -0.0018 0.0046 -0.0042 0.1734 -0.1013 11 B :dyy -0.0000 0.0008 -0.0018 0.0046 -0.0042 0.1734 -0.1013 12 B :dzz 0.0000 0.0008 0.0054 -0.0034 0.0021 0.1857 -0.1035 13 B :dxx 0.0000 -0.0029 -0.0032 -0.0097 0.0121 -1.3734 0.8206 14 B :dyy 0.0000 -0.0029 -0.0032 -0.0097 0.0121 -1.3734 0.8206 15 B :dzz -0.0002 -0.0045 0.0046 -0.0441 0.0369 -1.4810 0.7917 16 B :dxx -0.0000 -0.0005 -0.0030 -0.0090 0.0116 -1.4509 0.7453 17 B :dyy -0.0000 -0.0005 -0.0030 -0.0090 0.0116 -1.4509 0.7453 18 B :dzz 0.0000 -0.0008 0.0010 -0.0017 0.0225 -1.6455 0.6699 19 B :fxxz -0.0000 0.0009 -0.0004 0.0003 -0.0004 0.0035 0.0153 20 B :fyyz -0.0000 0.0009 -0.0004 0.0003 -0.0004 0.0035 0.0153 21 B :fzzz -0.0000 0.0007 0.0021 -0.0026 0.0007 0.0028 0.0158 22 B :fxxz -0.0000 0.0007 0.0009 -0.0074 -0.0022 0.1183 0.3078 23 B :fyyz -0.0000 0.0007 0.0009 -0.0074 -0.0022 0.1183 0.3078 24 B :fzzz -0.0001 0.0004 0.0033 -0.0106 -0.0012 0.0798 0.2994 25 B :g500 -0.0000 0.0001 -0.0000 0.0005 -0.0007 0.0561 -0.0341 26 B :g500 -0.0000 0.0003 -0.0001 0.0010 -0.0015 0.1122 -0.0683 27 B :g500 0.0000 0.0004 -0.0000 0.0023 -0.0018 0.1196 -0.0670 28 B :g500 -0.0000 0.0001 -0.0000 0.0005 -0.0007 0.0561 -0.0341 29 B :g500 0.0000 0.0004 -0.0000 0.0023 -0.0018 0.1196 -0.0670 30 B :g500 0.0000 0.0002 0.0006 0.0013 -0.0010 0.0603 -0.0328 31 F :s 1.0017 0.0000 -0.0082 0.0001 0.0002 -0.0028 -0.0083 32 F :s 0.0067 0.0010 0.9281 0.1906 0.0696 -0.1286 -0.1629 33 F :s -0.0000 -0.0006 0.0058 0.0146 -0.0039 0.0043 0.0622 34 F :s -0.0023 0.0009 -0.0048 -0.0020 0.0087 -0.1101 -0.0394 35 F :s -0.0030 0.0034 -0.0180 0.0322 0.0314 0.5187 -0.2588 36 F :pz -0.0046 -0.0014 -0.0590 0.8168 -0.3041 -0.0238 0.1156 37 F :pz 0.0025 0.0018 0.0003 0.0022 0.0000 -0.0381 -0.0624 38 F :pz 0.0020 -0.0056 -0.0085 -0.0391 0.0058 0.2028 0.2567 39 F :pz 0.0011 -0.0006 0.0072 -0.0039 -0.0260 -0.4027 -0.1654 46 F :dxx 0.0002 -0.0004 0.0040 0.0090 -0.0031 -0.0203 0.0429 47 F :dyy 0.0002 -0.0004 0.0040 0.0090 -0.0031 -0.0203 0.0429 48 F :dzz 0.0003 0.0009 0.0092 -0.0050 0.0010 0.0102 0.0372 52 F :fxxz -0.0000 0.0006 0.0005 0.0034 -0.0008 -0.0232 -0.0240 53 F :fyyz -0.0000 0.0006 0.0005 0.0034 -0.0008 -0.0232 -0.0240 54 F :fzzz -0.0001 0.0003 -0.0006 0.0061 -0.0019 -0.0247 -0.0253 Orbital 8 9 10 11 12 13 14 1 B :s 0.0865 0.0000 0.1167 0.3040 0.0413 0.0244 -0.0000 2 B :s 0.5190 0.0000 0.1225 0.7965 0.1321 0.3505 -0.0000 3 B :s 2.9136 -0.0000 4.6081 10.0104 1.0868 0.9966 -0.0000 4 B :s -4.5482 0.0000 -10.9943 -14.2778 -1.0431 -4.3178 -0.0000 5 B :s -3.3784 -0.0000 -1.5273 -10.1141 -1.6802 1.7247 0.0000 6 B :pz 0.4760 -0.0000 -0.5090 0.1486 0.9713 1.0534 0.0000 7 B :pz -0.8724 0.0000 0.8667 -0.3153 2.5636 1.2431 -0.0000 8 B :pz 3.6022 -0.0000 -6.5879 2.5935 -10.3664 -7.1314 0.0000 9 B :pz -1.4008 0.0000 0.9274 0.0588 0.4872 1.0979 -0.0000 10 B :dxx -0.0960 -0.1310 -0.1863 -0.4329 -0.0005 -0.1188 0.3458 11 B :dyy -0.0960 0.1310 -0.1863 -0.4329 -0.0005 -0.1188 -0.3458 12 B :dzz -0.1537 -0.0000 -0.1446 -0.4187 -0.2014 0.1821 0.0000 13 B :dxx 0.8746 0.7503 1.5347 3.4063 0.0508 0.8612 -2.4100 14 B :dyy 0.8746 -0.7503 1.5347 3.4063 0.0508 0.8612 2.4100 15 B :dzz 1.0448 0.0000 1.1826 3.4071 1.3985 -1.0939 -0.0000 16 B :dxx 1.0614 -0.6627 1.0729 2.7235 0.5552 -0.3866 0.5752 17 B :dyy 1.0614 0.6627 1.0729 2.7235 0.5552 -0.3866 -0.5752 18 B :dzz 0.2347 0.0000 -0.5928 3.8031 -0.3574 0.0343 -0.0000 19 B :fxxz -0.0225 0.0006 0.0021 0.0027 0.0498 0.0205 0.0095 20 B :fyyz -0.0225 -0.0006 0.0021 0.0027 0.0498 0.0205 -0.0095 21 B :fzzz -0.0283 0.0000 0.0043 0.0018 0.0611 0.0129 -0.0000 22 B :fxxz -0.3610 -0.0079 0.4682 -0.1716 1.1111 0.6119 -0.1012 23 B :fyyz -0.3610 0.0079 0.4682 -0.1716 1.1111 0.6119 0.1012 24 B :fzzz -0.4699 0.0000 0.2093 -0.0391 1.2023 0.4363 -0.0000 25 B :g500 -0.0298 -0.0629 -0.0610 -0.1425 0.0091 -0.0537 0.1828 26 B :g500 -0.0597 0.0000 -0.1219 -0.2851 0.0182 -0.1073 0.0000 27 B :g500 -0.0797 -0.0627 -0.1019 -0.2794 -0.0849 0.0413 0.1825 28 B :g500 -0.0298 0.0629 -0.0610 -0.1425 0.0091 -0.0537 -0.1828 29 B :g500 -0.0797 0.0627 -0.1019 -0.2794 -0.0849 0.0413 -0.1825 30 B :g500 -0.0590 -0.0000 -0.0632 -0.1264 -0.0817 0.0792 0.0000 31 F :s 0.0122 -0.0000 0.0188 -0.0221 0.0200 -0.0324 0.0000 32 F :s -0.0591 -0.0000 0.3527 -0.1801 0.0542 -0.0847 0.0000 33 F :s -0.1351 0.0000 -0.2381 0.2652 -0.2634 0.3170 0.0000 34 F :s -0.1120 0.0000 -0.7085 0.5079 -0.3190 -0.2478 -0.0000 35 F :s 1.5967 -0.0000 6.5058 -4.4538 1.9631 0.9734 0.0000 36 F :pz 0.3538 0.0000 -0.1900 -0.0594 -0.0139 0.4804 -0.0000 37 F :pz 0.1538 -0.0000 0.0089 -0.0388 0.0107 -0.3494 0.0000 38 F :pz -0.5864 0.0000 0.1141 0.0857 -0.2708 1.7232 -0.0000 39 F :pz -0.1378 0.0000 -2.5739 0.9853 1.0701 -2.5320 -0.0000 40 F :dxx -0.0047 -0.0007 -0.0044 0.0076 -0.0099 0.0119 -0.0014 41 F :dyy -0.0047 0.0007 -0.0044 0.0076 -0.0099 0.0119 0.0014 42 F :dzz -0.0052 0.0000 -0.0079 0.0076 -0.0016 0.0102 -0.0000 43 F :dxx -0.0108 -0.0015 -0.0186 0.0216 -0.0183 0.0182 -0.0040 44 F :dyy -0.0108 0.0015 -0.0186 0.0216 -0.0183 0.0182 0.0040 45 F :dzz -0.0066 -0.0000 -0.0182 0.0166 -0.0236 0.0297 0.0000 46 F :dxx -0.1239 -0.0047 -0.3363 0.3096 -0.2145 0.1278 -0.0403 47 F :dyy -0.1239 0.0047 -0.3363 0.3096 -0.2145 0.1278 0.0403 48 F :dzz -0.0496 -0.0000 -0.1424 0.1808 -0.3055 0.3075 0.0000 49 F :fxxz 0.0003 -0.0001 -0.0059 0.0026 0.0059 -0.0109 0.0010 50 F :fyyz 0.0003 0.0001 -0.0059 0.0026 0.0059 -0.0109 -0.0010 51 F :fzzz 0.0008 -0.0000 -0.0040 0.0013 0.0057 -0.0101 0.0000 52 F :fxxz 0.0568 0.0014 -0.0223 -0.0027 0.0455 -0.1846 -0.0016 53 F :fyyz 0.0568 -0.0014 -0.0223 -0.0027 0.0455 -0.1846 0.0016 54 F :fzzz 0.0516 -0.0000 -0.0386 0.0056 0.0399 -0.1902 0.0000 Orbital 15 1 B :s -0.3794 2 B :s -2.1695 3 B :s -12.6132 4 B :s 28.1333 5 B :s 3.8433 6 B :pz -0.1985 7 B :pz -0.7970 8 B :pz 8.0130 9 B :pz 0.0482 10 B :dxx 0.5462 11 B :dyy 0.5462 12 B :dzz 0.3669 13 B :dxx -4.4004 14 B :dyy -4.4004 15 B :dzz -3.2632 16 B :dxx -1.8223 17 B :dyy -1.8223 18 B :dzz 0.0612 22 B :fxxz -0.3596 23 B :fyyz -0.3596 24 B :fzzz -0.0465 25 B :g500 0.1831 26 B :g500 0.3662 27 B :g500 0.2905 28 B :g500 0.1831 29 B :g500 0.2905 30 B :g500 0.1319 31 F :s -0.1160 32 F :s -0.1070 33 F :s 1.5368 34 F :s 2.3856 35 F :s -17.4611 37 F :pz -0.1784 38 F :pz 0.6958 39 F :pz 3.9339 40 F :dxx 0.0442 41 F :dyy 0.0442 42 F :dzz 0.0476 43 F :dxx 0.1159 44 F :dyy 0.1159 45 F :dzz 0.1061 46 F :dxx 1.5417 47 F :dyy 1.5417 48 F :dzz 1.2854 52 F :fxxz -0.0670 53 F :fyyz -0.0670 54 F :fzzz -0.0494 55 F :g500 0.0147 56 F :g500 0.0294 57 F :g500 0.0330 58 F :g500 0.0147 59 F :g500 0.0330 60 F :g500 0.0186 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.1585 -0.6643 -0.5961 -0.1414 1.3633 -0.1356 -0.0665 2 B :px -0.0029 -0.1821 0.9331 0.0622 2.5018 -0.4091 0.0001 3 B :px 0.0554 0.9527 -4.5410 -0.2870 -11.0561 1.9979 0.0082 4 B :px 0.0192 -0.7200 1.8793 -0.0291 1.1472 0.2930 -0.1173 5 B :dxz -0.0071 0.0125 0.0116 -0.3003 -0.0280 -0.0753 -0.6850 6 B :dxz -0.0215 -0.0644 -0.0869 1.7534 0.2287 0.5516 4.8235 7 B :dxz -0.0169 0.0320 0.0651 -1.6115 -0.1317 0.8556 -1.3795 8 B :fxxx -0.0001 -0.0067 0.0230 -0.0001 0.0563 -0.0037 -0.0022 9 B :fxyy -0.0001 -0.0067 0.0230 -0.0001 0.0563 -0.0037 -0.0022 10 B :fxzz -0.0039 -0.0047 0.0234 0.0030 0.0541 -0.0201 0.0004 11 B :fxxx -0.0026 -0.0989 0.4407 0.0232 1.1546 -0.1840 -0.0213 12 B :fxyy -0.0026 -0.0989 0.4407 0.0232 1.1546 -0.1840 -0.0213 13 B :fxzz -0.0110 -0.0955 0.4479 0.0093 1.1779 -0.0677 0.0061 14 B :g500 0.0003 0.0056 0.0065 -0.1454 -0.0171 -0.0434 -0.3613 15 B :g500 0.0003 0.0056 0.0065 -0.1454 -0.0171 -0.0434 -0.3613 16 B :g500 -0.0012 0.0058 0.0071 -0.1451 -0.0143 -0.0402 -0.3650 17 F :px -0.9366 0.2442 0.0772 0.2623 0.0347 0.3787 -0.3283 18 F :px 0.0093 0.0286 -0.0101 -0.0071 -0.0165 -0.8258 0.2606 19 F :px -0.0084 -0.1383 0.0514 0.0642 0.0956 3.7946 -1.1673 20 F :px -0.0175 0.1387 0.0152 0.3749 0.0514 -2.7091 0.8689 23 F :dxz 0.0153 0.0018 0.0192 0.0087 0.0103 0.0445 -0.0550 24 F :fxxx -0.0005 0.0009 -0.0003 -0.0010 -0.0011 -0.0173 0.0030 25 F :fxyy -0.0005 0.0009 -0.0003 -0.0010 -0.0011 -0.0173 0.0030 26 F :fxzz -0.0007 0.0008 -0.0003 -0.0011 -0.0004 -0.0160 0.0036 27 F :fxxx 0.0006 0.0151 -0.0053 -0.0094 -0.0118 -0.3883 0.1076 28 F :fxyy 0.0006 0.0151 -0.0053 -0.0094 -0.0118 -0.3883 0.1076 29 F :fxzz -0.0022 0.0147 -0.0070 -0.0063 -0.0100 -0.3929 0.1149 Orbital 8 9 10 11 1 B :px -0.0000 0.0595 1.1310 0.1270 2 B :px -0.0000 0.2573 -2.1022 0.0833 3 B :px 0.0000 -1.2721 10.0083 -0.0614 4 B :px -0.0000 -0.0294 -1.2434 0.1936 5 B :dxz -0.0000 -0.0421 0.0368 -0.7093 6 B :dxz 0.0000 0.3373 -0.1510 3.5107 7 B :dxz -0.0000 -0.7142 0.0886 0.2161 8 B :fxxx 0.0261 -0.0145 -0.0726 0.0124 9 B :fxyy -0.0783 -0.0145 -0.0726 0.0124 10 B :fxzz -0.0000 0.0816 -0.0761 -0.0508 11 B :fxxx -0.2174 0.3168 -1.4732 -0.0073 12 B :fxyy 0.6523 0.3168 -1.4732 -0.0073 13 B :fxzz -0.0000 -0.8096 -1.4698 0.5271 14 B :g500 -0.0014 -0.0188 0.0128 -0.3234 15 B :g500 0.0043 -0.0188 0.0128 -0.3234 16 B :g500 -0.0000 -0.0563 0.0074 -0.3140 17 F :px -0.0000 0.1470 0.0686 -0.6122 18 F :px 0.0000 -0.2961 -0.0938 -1.4254 19 F :px -0.0000 1.2397 0.3999 6.1552 20 F :px 0.0000 0.7339 -0.2108 -1.7930 21 F :dxz -0.0000 0.0125 0.0035 -0.0002 22 F :dxz 0.0000 0.0025 0.0007 0.1166 23 F :dxz 0.0000 -0.1239 -0.0153 1.1289 24 F :fxxx 0.0000 -0.0015 -0.0004 -0.0294 25 F :fxyy -0.0000 -0.0015 -0.0004 -0.0294 26 F :fxzz 0.0000 -0.0095 -0.0020 -0.0280 27 F :fxxx -0.0008 -0.1288 -0.0384 -0.6723 28 F :fxyy 0.0025 -0.1288 -0.0384 -0.6723 29 F :fxzz 0.0000 -0.0790 -0.0294 -0.6874 30 F :g500 -0.0000 0.0048 0.0012 -0.0208 31 F :g500 0.0001 0.0048 0.0012 -0.0208 32 F :g500 -0.0000 0.0035 0.0011 -0.0213 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.1585 -0.6643 -0.5961 -0.1414 1.3633 -0.1356 -0.0665 2 B :py -0.0029 -0.1821 0.9331 0.0622 2.5018 -0.4091 0.0001 3 B :py 0.0554 0.9527 -4.5410 -0.2870 -11.0561 1.9979 0.0082 4 B :py 0.0192 -0.7200 1.8793 -0.0291 1.1472 0.2930 -0.1173 5 B :dyz -0.0071 0.0125 0.0116 -0.3003 -0.0280 -0.0753 -0.6850 6 B :dyz -0.0215 -0.0644 -0.0869 1.7534 0.2287 0.5516 4.8235 7 B :dyz -0.0169 0.0320 0.0651 -1.6115 -0.1317 0.8556 -1.3795 8 B :fxxy -0.0001 -0.0067 0.0230 -0.0001 0.0563 -0.0037 -0.0022 9 B :fyyy -0.0001 -0.0067 0.0230 -0.0001 0.0563 -0.0037 -0.0022 10 B :fyzz -0.0039 -0.0047 0.0234 0.0030 0.0541 -0.0201 0.0004 11 B :fxxy -0.0026 -0.0989 0.4407 0.0232 1.1546 -0.1840 -0.0213 12 B :fyyy -0.0026 -0.0989 0.4407 0.0232 1.1546 -0.1840 -0.0213 13 B :fyzz -0.0110 -0.0955 0.4479 0.0093 1.1779 -0.0677 0.0061 14 B :g500 0.0003 0.0056 0.0065 -0.1454 -0.0171 -0.0434 -0.3613 15 B :g500 0.0003 0.0056 0.0065 -0.1454 -0.0171 -0.0434 -0.3613 16 B :g500 -0.0012 0.0058 0.0071 -0.1451 -0.0143 -0.0402 -0.3650 17 F :py -0.9366 0.2442 0.0772 0.2623 0.0347 0.3787 -0.3283 18 F :py 0.0093 0.0286 -0.0101 -0.0071 -0.0165 -0.8258 0.2606 19 F :py -0.0084 -0.1383 0.0514 0.0642 0.0956 3.7946 -1.1673 20 F :py -0.0175 0.1387 0.0152 0.3749 0.0514 -2.7091 0.8689 23 F :dyz 0.0153 0.0018 0.0192 0.0087 0.0103 0.0445 -0.0550 24 F :fxxy -0.0005 0.0009 -0.0003 -0.0010 -0.0011 -0.0173 0.0030 25 F :fyyy -0.0005 0.0009 -0.0003 -0.0010 -0.0011 -0.0173 0.0030 26 F :fyzz -0.0007 0.0008 -0.0003 -0.0011 -0.0004 -0.0160 0.0036 27 F :fxxy 0.0006 0.0151 -0.0053 -0.0094 -0.0118 -0.3883 0.1076 28 F :fyyy 0.0006 0.0151 -0.0053 -0.0094 -0.0118 -0.3883 0.1076 29 F :fyzz -0.0022 0.0147 -0.0070 -0.0063 -0.0100 -0.3929 0.1149 Orbital 8 9 10 11 1 B :py -0.0000 0.0595 1.1310 0.1270 2 B :py -0.0000 0.2573 -2.1022 0.0833 3 B :py 0.0000 -1.2721 10.0083 -0.0614 4 B :py -0.0000 -0.0294 -1.2434 0.1936 5 B :dyz -0.0000 -0.0421 0.0368 -0.7093 6 B :dyz 0.0000 0.3373 -0.1510 3.5107 7 B :dyz -0.0000 -0.7142 0.0886 0.2161 8 B :fxxy -0.0783 -0.0145 -0.0726 0.0124 9 B :fyyy 0.0261 -0.0145 -0.0726 0.0124 10 B :fyzz -0.0000 0.0816 -0.0761 -0.0508 11 B :fxxy 0.6523 0.3168 -1.4732 -0.0073 12 B :fyyy -0.2174 0.3168 -1.4732 -0.0073 13 B :fyzz -0.0000 -0.8096 -1.4698 0.5271 14 B :g500 0.0043 -0.0188 0.0128 -0.3234 15 B :g500 -0.0014 -0.0188 0.0128 -0.3234 16 B :g500 -0.0000 -0.0563 0.0074 -0.3140 17 F :py -0.0000 0.1470 0.0686 -0.6122 18 F :py 0.0000 -0.2961 -0.0938 -1.4254 19 F :py -0.0000 1.2397 0.3999 6.1552 20 F :py 0.0000 0.7339 -0.2108 -1.7930 21 F :dyz 0.0000 0.0125 0.0035 -0.0002 22 F :dyz -0.0000 0.0025 0.0007 0.1166 23 F :dyz 0.0000 -0.1239 -0.0153 1.1289 24 F :fxxy -0.0000 -0.0015 -0.0004 -0.0294 25 F :fyyy 0.0000 -0.0015 -0.0004 -0.0294 26 F :fyzz 0.0000 -0.0095 -0.0020 -0.0280 27 F :fxxy 0.0025 -0.1288 -0.0384 -0.6723 28 F :fyyy -0.0008 -0.1288 -0.0384 -0.6723 29 F :fyzz 0.0000 -0.0790 -0.0294 -0.6874 30 F :g500 0.0001 0.0048 0.0012 -0.0208 31 F :g500 -0.0000 0.0048 0.0012 -0.0208 32 F :g500 0.0000 0.0035 0.0011 -0.0213 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :dxy 0.2620 -0.6917 0.1658 0.0376 1.6129 0.0000 0.0380 2 B :dxy -1.5007 4.8201 -1.1719 -0.3076 -7.0353 0.0000 -0.1329 3 B :dxy 1.3253 -1.1503 0.2206 -0.1039 0.8523 0.0000 -0.0288 4 B :fxyz -0.0012 -0.0191 -0.1147 0.0584 0.0220 0.0000 -0.2381 5 B :fxyz 0.0157 0.2024 0.9458 -0.6132 -0.0369 -0.0000 0.0426 6 B :g500 0.1257 -0.3655 0.0875 0.0140 0.7305 -0.2887 0.1123 7 B :g500 0.1257 -0.3655 0.0875 0.0140 0.7305 0.2887 0.1123 8 B :g500 0.1255 -0.3650 0.0980 0.0502 0.7360 -0.0000 -0.5748 10 F :dxy 0.0030 0.0080 0.0158 0.1043 0.0043 0.0000 0.0305 11 F :dxy 0.0094 0.0807 0.2012 1.1108 0.0604 -0.0000 0.3130 12 F :fxyz 0.0001 -0.0019 -0.0047 -0.0000 0.0016 -0.0000 -0.0245 13 F :fxyz -0.0027 0.0033 0.0182 0.0030 -0.0131 -0.0000 0.2665 14 F :g500 0.0004 -0.0013 -0.0029 -0.0236 -0.0011 -0.0005 -0.0084 15 F :g500 0.0004 -0.0013 -0.0029 -0.0236 -0.0011 0.0005 -0.0084 16 F :g500 0.0003 -0.0009 -0.0043 -0.0231 -0.0007 0.0000 -0.0097 Orbital 8 9 10 1 B :dxy 0.0045 0.1993 -0.2877 2 B :dxy -0.0163 4.2603 -3.5204 3 B :dxy -0.0150 -0.4124 0.3008 4 B :fxyz 1.1584 0.1465 0.1624 5 B :fxyz -0.6195 0.0555 0.0435 6 B :g500 0.0301 -0.5593 0.4263 7 B :g500 0.0301 -0.5593 0.4263 8 B :g500 -0.1987 -0.3055 0.6811 9 F :dxy 0.0025 -0.0546 -0.0644 10 F :dxy 0.0326 -0.0214 -0.0230 11 F :dxy 0.1537 0.0390 0.0827 12 F :fxyz 0.0114 -0.0522 -0.0562 13 F :fxyz -0.0954 0.6590 0.7068 14 F :g500 0.0002 -0.0359 -0.0421 15 F :g500 0.0002 -0.0359 -0.0421 16 F :g500 0.0099 -0.0331 -0.0356 Total CPU time used in SIRIUS : 2.56 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 : -124.5588540571234262 Iter. 1: Coupled cluster CC2 energy : -124.5584927287786314 Iter. 2: Coupled cluster CC2 energy : -124.5642078946505791 Iter. 3: Coupled cluster CC2 energy : -124.5667524423743373 Iter. 4: Coupled cluster CC2 energy : -124.5668610816710640 Iter. 5: Coupled cluster CC2 energy : -124.5668784800333242 Iter. 6: Coupled cluster CC2 energy : -124.5669142553219899 Iter. 7: Coupled cluster CC2 energy : -124.5669197914714346 Iter. 8: Coupled cluster CC2 energy : -124.5669178408588920 Iter. 9: Coupled cluster CC2 energy : -124.5669176735943751 Iter. 10: Coupled cluster CC2 energy : -124.5669176380690857 Iter. 11: Coupled cluster CC2 energy : -124.5669175793889139 Iter. 12: Coupled cluster CC2 energy : -124.5669175706200349 CC2 energy converged to within 0.10D-07 is -124.566917570620 Final 2-norm of the CC vector function: 3.22463674D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1308836486 Total MP2 energy: -124.5588540571 Total CC2 energy: -124.5669175706 +--------------------------------------------+ ! 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 0.3322772117 9.0417228726 2 0.3336836309 9.0799934861 3 0.3656439088 9.9496768862 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.234640358891255 @@ 1 2 -124.233233939680545 @@ 1 3 -124.201273661826605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5934 % Double Excitation Contribution : 7.4066 % ||T1||/||T2|| : 3.5357 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 | | 0.632168 | | 2 2 | 2 1 | 277 | | 0.238368 | | 3 3 | 1 1 | 307 | | -0.631969 | | 3 3 | 2 1 | 308 | | -0.238302 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.082031 | | 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.062164 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.082004 | | 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.062146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.192451 Printed all double excitations greater than 0.054430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4567 % Double Excitation Contribution : 6.5433 % ||T1||/||T2|| : 3.7793 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 | | 0.471407 | | 1 1 | 2 5 | 222 | | 0.424286 | | 1 1 | 3 5 | 223 | | 0.202242 | | 2 2 | 1 1 | 276 | | -0.454059 | | 3 3 | 1 1 | 307 | | -0.454250 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.059927 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.100611 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.059951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.193346 Printed all double excitations greater than 0.051160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2565 % Double Excitation Contribution : 5.7435 % ||T1||/||T2|| : 4.0511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.773574 | | 2 2 | 1 1 | 276 | | 0.364628 | | 3 3 | 1 1 | 307 | | 0.364633 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.057399 | | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.050217 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.084313 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.050216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.194172 Printed all double excitations greater than 0.047931 -------------------------- 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 0.2946413576 8.0175991871 2 0.3175881419 8.6420129493 3 0.3264109589 8.8820940126 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.272276212973765 @@ 1 2 -124.249329428737653 @@ 1 3 -124.240506611732684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3007 % Double Excitation Contribution (+/-): 0.2083 % / 0.4911 % ||T1||/||T2|| : 11.9162 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 | | 0.676817 | | 1 1 | 2 5 | 222 | | 0.507785 | | 1 1 | 3 5 | 223 | | 0.460682 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.018524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.199299 Printed all double excitations greater than 0.016725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4801 % Double Excitation Contribution (+/-): 1.2483 % / 1.2715 % ||T1||/||T2|| : 6.2197 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 | | 0.637794 | | 2 2 | 2 1 | 277 | | 0.241330 | | 3 3 | 1 1 | 307 | | 0.637936 | | 3 3 | 2 1 | 308 | | 0.241369 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.061211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.197464 Printed all double excitations greater than 0.031748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2517 % Double Excitation Contribution (+/-): 0.7935 % / 1.9548 % ||T1||/||T2|| : 5.9486 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 | | 0.646487 | | 2 2 | 2 1 | 277 | | 0.241592 | | 3 3 | 1 1 | 307 | | -0.646235 | | 3 3 | 2 1 | 308 | | -0.241497 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.069531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197233 Printed all double excitations greater than 0.033156 ******************************************************************************* -------------------------- 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 0.2219037921 6.0383093449 2 0.4083115124 11.1107214402 3 0.4488418679 12.2136085182 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.345013778503017 @@ 2 2 -124.158606058257988 @@ 2 3 -124.118075702675696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6320 % Double Excitation Contribution : 3.3680 % ||T1||/||T2|| : 5.3564 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 | | 0.911158 | | 2 1 | 2 5 | 126 | | 0.311524 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.041379 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.037921 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.051981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.196603 Printed all double excitations greater than 0.036704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3967 % Double Excitation Contribution : 3.6033 % ||T1||/||T2|| : 5.1723 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 | | -0.346458 | | 2 1 | 2 5 | 126 | | 0.888141 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.044851 | | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.039882 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.087458 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.050568 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.046168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.196364 Printed all double excitations greater than 0.037965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6569 % Double Excitation Contribution : 7.3431 % ||T1||/||T2|| : 3.5522 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 | | 0.464559 | | 1 2 | 2 1 | 157 | | 0.295972 | | 2 1 | 1 4 | 94 | | 0.709063 | | 2 1 | 2 4 | 95 | | 0.248520 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.063818 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.054913 | | 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.059094 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.065987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.192517 Printed all double excitations greater than 0.054196 ******************************************************************************* -------------------------- 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 0.1150672133 3.1311381511 2 0.3969658470 10.8019901801 3 0.4208048466 11.4506823576 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.451850357318364 @@ 2 2 -124.169951723652332 @@ 2 3 -124.146112724044386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6409 % Double Excitation Contribution (+/-): 0.0852 % / 0.2739 % ||T1||/||T2|| : 16.6577 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 | | 0.888479 | | 2 1 | 2 5 | 126 | | 0.432064 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.013447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199641 Printed all double excitations greater than 0.011985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9844 % Double Excitation Contribution (+/-): 0.2806 % / 0.7350 % ||T1||/||T2|| : 9.8723 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 | | 0.347643 | | 2 1 | 1 5 | 125 | | -0.417766 | | 2 1 | 2 5 | 126 | | 0.802241 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.022157 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.030564 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.021031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.198982 Printed all double excitations greater than 0.020156 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6961 % Double Excitation Contribution (+/-): 0.6479 % / 1.6560 % ||T1||/||T2|| : 6.5119 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 | | 0.809449 | | 2 1 | 2 4 | 95 | | 0.354832 | | 2 1 | 2 5 | 126 | | -0.351104 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.032227 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.034301 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.034559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.197683 Printed all double excitations greater than 0.030357 ******************************************************************************* -------------------------- 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 0.2219037921 6.0383093449 2 0.4083115124 11.1107214402 3 0.4488418679 12.2136085182 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.345013778503002 @@ 3 2 -124.158606058257988 @@ 3 3 -124.118075702675682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6320 % Double Excitation Contribution : 3.3680 % ||T1||/||T2|| : 5.3564 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 | | 0.911158 | | 3 1 | 2 5 | 126 | | 0.311524 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.041379 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.037921 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.051981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.196603 Printed all double excitations greater than 0.036704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3967 % Double Excitation Contribution : 3.6033 % ||T1||/||T2|| : 5.1723 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 | | -0.346458 | | 3 1 | 2 5 | 126 | | 0.888141 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.044851 | | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.039882 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.087458 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.050568 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.046168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.196364 Printed all double excitations greater than 0.037965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6569 % Double Excitation Contribution : 7.3431 % ||T1||/||T2|| : 3.5522 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 | | 0.464559 | | 1 3 | 2 1 | 173 | | 0.295972 | | 3 1 | 1 4 | 94 | | 0.709063 | | 3 1 | 2 4 | 95 | | 0.248520 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.065987 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.054913 | | 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.059094 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.063818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.192517 Printed all double excitations greater than 0.054196 ******************************************************************************* -------------------------- 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 0.1150672133 3.1311381511 2 0.3969658470 10.8019901801 3 0.4208048466 11.4506823576 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.451850357318335 @@ 3 2 -124.169951723652332 @@ 3 3 -124.146112724044372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6409 % Double Excitation Contribution (+/-): 0.0852 % / 0.2739 % ||T1||/||T2|| : 16.6577 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 | | 0.888479 | | 3 1 | 2 5 | 126 | | 0.432064 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.013447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199641 Printed all double excitations greater than 0.011985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9844 % Double Excitation Contribution (+/-): 0.2806 % / 0.7350 % ||T1||/||T2|| : 9.8723 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 | | 0.347643 | | 3 1 | 1 5 | 125 | | -0.417766 | | 3 1 | 2 5 | 126 | | 0.802241 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.021031 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.030564 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.022157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.198982 Printed all double excitations greater than 0.020156 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6961 % Double Excitation Contribution (+/-): 0.6479 % / 1.6560 % ||T1||/||T2|| : 6.5119 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 | | 0.809449 | | 3 1 | 2 4 | 95 | | 0.354832 | | 3 1 | 2 5 | 126 | | -0.351104 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.034559 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.034301 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.032227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.197683 Printed all double excitations greater than 0.030357 ******************************************************************************* -------------------------- 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 0.3322770299 9.0417179247 2 0.3332699487 9.0687366208 3 0.5347346143 14.5508690413 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.234640540720392 @@ 4 2 -124.233647621880849 @@ 4 3 -124.032182956275051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2720 % Double Excitation Contribution : 8.7280 % ||T1||/||T2|| : 3.2338 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 | | 0.627543 | | 2 3 | 2 1 | 113 | | 0.236626 | | 3 2 | 1 1 | 81 | | 0.627543 | | 3 2 | 2 1 | 82 | | 0.236626 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.077963 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.077963 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.084898 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.084898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.191073 Printed all double excitations greater than 0.059086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8757 % Double Excitation Contribution : 8.1243 % ||T1||/||T2|| : 3.3628 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 | | -0.629786 | | 2 3 | 2 1 | 113 | | -0.236053 | | 3 2 | 1 1 | 81 | | 0.629786 | | 3 2 | 2 1 | 82 | | 0.236053 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.075046 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.075046 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.075046 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.075046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.191704 Printed all double excitations greater than 0.057006 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9846 % Double Excitation Contribution : 5.0154 % ||T1||/||T2|| : 4.3519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.958095 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.135175 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.071543 | | 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.054865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.194920 Printed all double excitations greater than 0.044790 ******************************************************************************* -------------------------- 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 0.3264122629 8.8821294956 2 0.3328289719 9.0567370314 3 0.5289798456 14.3942738177 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.240505307756649 @@ 4 2 -124.234088598690775 @@ 4 3 -124.037937725027604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2517 % Double Excitation Contribution (+/-): 0.7936 % / 1.9548 % ||T1||/||T2|| : 5.9486 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 | | 0.646360 | | 2 3 | 2 1 | 113 | | 0.241557 | | 3 2 | 1 1 | 81 | | 0.646360 | | 3 2 | 2 1 | 82 | | 0.241557 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.036551 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.036551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197233 Printed all double excitations greater than 0.033156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0103 % Double Excitation Contribution (+/-): 0.8224 % / 2.1673 % ||T1||/||T2|| : 5.6963 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 | | -0.647532 | | 2 3 | 2 1 | 113 | | -0.241414 | | 3 2 | 1 1 | 81 | | 0.647532 | | 3 2 | 2 1 | 82 | | 0.241414 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.034969 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.034969 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.042135 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.042135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196988 Printed all double excitations greater than 0.034581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3276 % Double Excitation Contribution (+/-): 0.1439 % / 0.5286 % ||T1||/||T2|| : 12.1536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.989442 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.027638 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.020258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.016401 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 : -124.5669175706200349 Iter. 1: Coupled cluster CCSD energy : -124.5572154187713068 Iter. 2: Coupled cluster CCSD energy : -124.5659770138219784 Iter. 3: Coupled cluster CCSD energy : -124.5702938948040668 Iter. 4: Coupled cluster CCSD energy : -124.5695652703845440 Iter. 5: Coupled cluster CCSD energy : -124.5696172433942905 Iter. 6: Coupled cluster CCSD energy : -124.5695706648106835 Iter. 7: Coupled cluster CCSD energy : -124.5695589790353637 Iter. 8: Coupled cluster CCSD energy : -124.5695554301738213 Iter. 9: Coupled cluster CCSD energy : -124.5695556109735662 Iter. 10: Coupled cluster CCSD energy : -124.5695546620493701 Iter. 11: Coupled cluster CCSD energy : -124.5695546496174870 Iter. 12: Coupled cluster CCSD energy : -124.5695546032246597 Iter. 13: Coupled cluster CCSD energy : -124.5695546123483552 CCSD energy converged to within 0.10D-07 is -124.569554612348 Final 2-norm of the CC vector function: 7.56134866D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1308836486 Total RSTAR energy: -124.5669175706 Total CCSD energy: -124.5695546123 +--------------------------------------------+ ! 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 0.3480068800 9.4697489202 2 0.3486389949 9.4869496411 3 0.3719477128 10.1212121180 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.221547732317561 @@ 1 2 -124.220915617438806 @@ 1 3 -124.197606899584798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6048 % Double Excitation Contribution : 5.3952 % ||T1||/||T2|| : 4.1875 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 | | 0.562737 | | 1 1 | 2 5 | 222 | | 0.647714 | | 1 1 | 3 5 | 223 | | 0.228164 | | 2 2 | 1 1 | 276 | | -0.246509 | | 3 3 | 1 1 | 307 | | -0.246509 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.050274 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.055428 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.051594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.194530 Printed all double excitations greater than 0.046455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4501 % Double Excitation Contribution : 10.5499 % ||T1||/||T2|| : 2.9118 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 | | 0.618044 | | 2 2 | 2 1 | 277 | | 0.232361 | | 3 3 | 1 1 | 307 | | -0.618044 | | 3 3 | 2 1 | 308 | | -0.232361 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.097531 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.092180 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.097531 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.092180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.189156 Printed all double excitations greater than 0.064961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8968 % Double Excitation Contribution : 8.1032 % ||T1||/||T2|| : 3.3676 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 | | -0.667897 | | 1 1 | 2 5 | 222 | | 0.623474 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.065071 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.066102 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.111127 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.111127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9317 Printed all single excitations greater than 0.191726 Printed all double excitations greater than 0.056932 -------------------------- 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 0.3012930822 8.1986018184 2 0.3322605584 9.0412697132 3 0.3441324361 9.3643199377 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.268261530191552 @@ 1 2 -124.237294053920621 @@ 1 3 -124.225422176252394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0191 % Double Excitation Contribution (+/-): 0.1954 % / 0.7855 % ||T1||/||T2|| : 10.0473 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 | | 0.670651 | | 1 1 | 2 5 | 222 | | 0.521810 | | 1 1 | 3 5 | 223 | | 0.464914 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.021668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.199017 Printed all double excitations greater than 0.019808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7898 % Double Excitation Contribution (+/-): 0.8806 % / 1.3296 % ||T1||/||T2|| : 6.6517 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 | | 0.638385 | | 2 2 | 2 1 | 277 | | 0.240891 | | 3 3 | 1 1 | 307 | | 0.638385 | | 3 3 | 2 1 | 308 | | 0.240891 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.037452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.197777 Printed all double excitations greater than 0.029733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6619 % Double Excitation Contribution (+/-): 0.6348 % / 1.7033 % ||T1||/||T2|| : 6.4629 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 | | 0.645567 | | 2 2 | 2 1 | 277 | | 0.240799 | | 3 3 | 1 1 | 307 | | -0.645568 | | 3 3 | 2 1 | 308 | | -0.240799 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.045137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.197648 Printed all double excitations greater than 0.030582 ******************************************************************************* -------------------------- 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 0.2238579100 6.0914835975 2 0.4109700645 11.1830643236 3 0.4597016982 12.5091195321 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.345696702347908 @@ 2 2 -124.158584547860102 @@ 2 3 -124.109852914134450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5183 % Double Excitation Contribution : 5.4817 % ||T1||/||T2|| : 4.1524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.900364 | | 2 1 | 2 5 | 126 | | 0.315162 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.057731 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.095226 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.052342 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.052342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.194441 Printed all double excitations greater than 0.046826 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4651 % Double Excitation Contribution : 7.5349 % ||T1||/||T2|| : 3.5031 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 | | -0.340160 | | 2 1 | 2 5 | 126 | | 0.867235 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.070847 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.139049 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.110054 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.080418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.192318 Printed all double excitations greater than 0.054900 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9887 % Double Excitation Contribution : 10.0113 % ||T1||/||T2|| : 2.9981 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 | | 0.374571 | | 1 2 | 2 1 | 157 | | 0.277052 | | 2 1 | 1 4 | 94 | | 0.740686 | | 2 1 | 2 4 | 95 | | 0.265033 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.095463 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.074822 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.064582 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.077873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9278 Printed all single excitations greater than 0.189725 Printed all double excitations greater than 0.063281 ******************************************************************************* -------------------------- 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 0.1213810490 3.3029463592 2 0.4038989392 10.9906492172 3 0.4299797219 11.7003434145 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.448173563381488 @@ 2 2 -124.165655673124107 @@ 2 3 -124.139574890470200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4674 % Double Excitation Contribution (+/-): 0.0797 % / 0.4530 % ||T1||/||T2|| : 13.6657 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 | | 0.887571 | | 2 1 | 2 5 | 126 | | 0.431616 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.021968 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.021540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199467 Printed all double excitations greater than 0.014596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6948 % Double Excitation Contribution (+/-): 0.2222 % / 1.0830 % ||T1||/||T2|| : 8.6957 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 | | 0.269731 | | 2 1 | 1 5 | 125 | | -0.429798 | | 2 1 | 2 5 | 126 | | 0.825638 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.048103 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.036589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.198690 Printed all double excitations greater than 0.022849 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4251 % Double Excitation Contribution (+/-): 0.4819 % / 2.0930 % ||T1||/||T2|| : 6.1511 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 | | 0.836357 | | 2 1 | 2 4 | 95 | | 0.361023 | | 2 1 | 2 5 | 126 | | -0.271204 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.032958 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.034108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.197408 Printed all double excitations greater than 0.032093 ******************************************************************************* -------------------------- 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 0.2238579100 6.0914835975 2 0.4109700645 11.1830643236 3 0.4597016982 12.5091195321 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.345696702347865 @@ 3 2 -124.158584547859917 @@ 3 3 -124.109852914134422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5183 % Double Excitation Contribution : 5.4817 % ||T1||/||T2|| : 4.1524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.900364 | | 3 1 | 2 5 | 126 | | 0.315162 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.057731 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.095226 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.052342 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.052342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.194441 Printed all double excitations greater than 0.046826 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4651 % Double Excitation Contribution : 7.5349 % ||T1||/||T2|| : 3.5031 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 | | -0.340160 | | 3 1 | 2 5 | 126 | | 0.867235 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.070847 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.139049 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.110054 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.080418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.192318 Printed all double excitations greater than 0.054900 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9887 % Double Excitation Contribution : 10.0113 % ||T1||/||T2|| : 2.9981 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 | | 0.374571 | | 1 3 | 2 1 | 173 | | 0.277052 | | 3 1 | 1 4 | 94 | | 0.740686 | | 3 1 | 2 4 | 95 | | 0.265033 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.095463 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.074822 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.064582 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.077873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9278 Printed all single excitations greater than 0.189725 Printed all double excitations greater than 0.063281 ******************************************************************************* -------------------------- 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 0.1213810490 3.3029463592 2 0.4038989392 10.9906492172 3 0.4299797219 11.7003434145 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.448173563381445 @@ 3 2 -124.165655673123922 @@ 3 3 -124.139574890470143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4674 % Double Excitation Contribution (+/-): 0.0797 % / 0.4530 % ||T1||/||T2|| : 13.6657 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 | | 0.887571 | | 3 1 | 2 5 | 126 | | 0.431616 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.021968 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.021540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199467 Printed all double excitations greater than 0.014596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6948 % Double Excitation Contribution (+/-): 0.2222 % / 1.0830 % ||T1||/||T2|| : 8.6957 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 | | 0.269731 | | 3 1 | 1 5 | 125 | | -0.429798 | | 3 1 | 2 5 | 126 | | 0.825638 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.048103 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.036589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.198690 Printed all double excitations greater than 0.022849 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4251 % Double Excitation Contribution (+/-): 0.4819 % / 2.0930 % ||T1||/||T2|| : 6.1511 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 | | 0.836357 | | 3 1 | 2 4 | 95 | | 0.361023 | | 3 1 | 2 5 | 126 | | -0.271204 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.032958 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.034108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.197408 Printed all double excitations greater than 0.032093 ******************************************************************************* -------------------------- 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 0.3486407513 9.4869974352 2 0.3538191879 9.6279098617 3 0.4227465873 11.5035198105 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.220913861036365 @@ 4 2 -124.215735424488628 @@ 4 3 -124.146808025047079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1560 % Double Excitation Contribution : 12.8440 % ||T1||/||T2|| : 2.6049 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 | | 0.610070 | | 2 3 | 2 1 | 113 | | 0.229342 | | 3 2 | 1 1 | 81 | | 0.610070 | | 3 2 | 2 1 | 82 | | 0.229342 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.192537 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.090976 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.090976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.186715 Printed all double excitations greater than 0.071677 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1090 % Double Excitation Contribution : 6.8910 % ||T1||/||T2|| : 3.6758 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 | | -0.632784 | | 2 3 | 2 1 | 113 | | -0.235818 | | 3 2 | 1 1 | 81 | | 0.632784 | | 3 2 | 2 1 | 82 | | 0.235818 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 15 1 1 3 | 170 63 | 14182 | -0.012242 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.024340 | | 4 2 2 1 | 9 1 1 5 | 164 125 | 28188 | 0.015248 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | 0.012819 | | 1 2 3 1 | 43 1 1 3 | 214 63 | 14226 | 0.012242 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.024340 | | 1 2 3 1 | 41 1 1 5 | 212 125 | 28236 | -0.015248 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.012819 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.024340 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.012819 | | 3 1 1 2 | 1 2 5 1 | 125 157 | 35381 | 0.015248 | | 3 1 1 2 | 1 4 3 1 | 63 159 | 35771 | -0.012242 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.024340 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | 0.012819 | | 3 1 1 2 | 1 25 5 1 | 125 180 | 40579 | 0.015248 | | 3 1 1 2 | 1 31 3 1 | 63 186 | 41873 | -0.012242 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.016213 | | 4 1 1 1 | 13 47 2 3 | 29 157 | 73257 | 0.010718 | | 4 1 1 1 | 12 47 4 3 | 60 157 | 73288 | -0.010718 | | 4 1 1 1 | 5 27 1 4 | 5 192 | 78203 | 0.011759 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.032130 | | 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | -0.011777 | | 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | -0.012011 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.032230 | | 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | -0.033563 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.020393 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.045301 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.016213 | | 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.032103 | | 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.026311 | | 4 1 1 1 | 3 27 5 4 | 67 192 | 78265 | 0.010718 | | 4 1 1 1 | 7 27 5 4 | 71 192 | 78269 | 0.011700 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.050992 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.019375 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.028474 | | 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | -0.024258 | | 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.018197 | | 4 1 1 1 | 11 29 4 4 | 59 194 | 78541 | 0.014120 | | 4 1 1 1 | 16 29 4 4 | 64 194 | 78546 | 0.014210 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.019970 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.012361 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.019475 | | 4 1 1 1 | 12 34 5 4 | 76 199 | 79268 | 0.013107 | | 4 1 1 1 | 15 45 2 5 | 31 265 | 88595 | 0.010786 | | 4 1 1 1 | 16 45 2 5 | 32 265 | 88596 | 0.010612 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.018517 | | 4 1 1 1 | 7 45 3 5 | 39 265 | 88603 | -0.012347 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.016213 | | 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.032103 | | 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.026311 | | 4 1 1 1 | 6 46 1 5 | 6 266 | 88712 | 0.010718 | | 4 1 1 1 | 10 46 1 5 | 10 266 | 88716 | -0.011700 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.050992 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | 0.019375 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.028474 | | 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | 0.024258 | | 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.018197 | | 4 1 1 1 | 3 48 1 5 | 3 268 | 88993 | -0.014210 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.026047 | | 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | 0.017148 | | 4 1 1 1 | 8 48 4 5 | 56 268 | 89046 | 0.016015 | | 4 1 1 1 | 15 53 1 5 | 15 273 | 89715 | -0.013107 | | 4 1 1 1 | 4 53 2 5 | 20 273 | 89720 | -0.011863 | | 3 1 2 1 | 12 26 1 4 | 92 191 | 78148 | -0.010786 | | 3 1 2 1 | 13 26 1 4 | 93 191 | 78149 | -0.010612 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.018517 | | 3 1 2 1 | 20 26 1 4 | 100 191 | 78156 | 0.012347 | | 3 1 2 1 | 1 34 1 4 | 81 199 | 79273 | 0.011863 | | 3 1 2 1 | 6 45 1 5 | 86 265 | 88650 | -0.011759 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.032130 | | 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | 0.011777 | | 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | 0.012011 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | -0.032230 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.050992 | | 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | 0.018881 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.034026 | | 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | 0.032314 | | 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.021722 | | 3 1 2 1 | 13 46 1 5 | 93 266 | 88799 | -0.012499 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.019475 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.016213 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.050992 | | 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | -0.018881 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.034026 | | 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | -0.032314 | | 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.021722 | | 2 1 3 1 | 12 27 1 4 | 123 192 | 78321 | 0.012499 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | -0.026047 | | 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | -0.017148 | | 2 1 3 1 | 6 29 1 4 | 117 194 | 78599 | -0.016015 | | 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | 0.033563 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.020393 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.045301 | | 2 1 3 1 | 29 47 1 5 | 140 267 | 88988 | -0.014120 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.019970 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.012361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.192986 Printed all double excitations greater than 0.010500 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.9959 % Double Excitation Contribution : 79.0041 % ||T1||/||T2|| : 0.5155 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 | | 0.159854 | | 3 2 | 1 1 | 81 | | 0.159854 | | 4 1 | 1 5 | 65 | | -0.372502 | | 4 1 | 2 5 | 66 | | -0.098126 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.720496 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.328647 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.328647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.091642 Printed all double excitations greater than 0.177769 ******************************************************************************* -------------------------- 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 0.3441318288 9.3643034135 2 0.3470443198 9.4435563243 3 0.4128158453 11.2332905756 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.225422783507952 @@ 4 2 -124.222510292536910 @@ 4 3 -124.156738767003887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6619 % Double Excitation Contribution (+/-): 0.6349 % / 1.7033 % ||T1||/||T2|| : 6.4629 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 | | 0.645573 | | 2 3 | 2 1 | 113 | | 0.240788 | | 3 2 | 1 1 | 81 | | 0.645573 | | 3 2 | 2 1 | 82 | | 0.240788 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 2 1 1 5 | 157 125 | (-) 28181 | 0.007972 | | 4 2 2 1 | 3 1 1 5 | 158 125 | (-) 28182 | 0.010881 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.011823 | | 4 2 2 1 | 9 1 1 5 | 164 125 | (-) 28188 | 0.007506 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.006274 | | 1 2 3 1 | 43 1 1 3 | 214 63 | (-) 14226 | -0.006219 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.012319 | | 1 2 3 1 | 41 1 1 5 | 212 125 | (-) 28236 | 0.007796 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | 0.006422 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | -0.012319 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | -0.006422 | | 3 1 1 2 | 1 2 5 1 | 125 157 | (-) 35381 | -0.007796 | | 3 1 1 2 | 1 4 3 1 | 63 159 | (-) 35771 | 0.006219 | | 3 1 1 2 | 1 18 5 1 | 125 173 | (-) 38997 | -0.007972 | | 3 1 1 2 | 1 19 5 1 | 125 174 | (-) 39223 | -0.010881 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.011823 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.006274 | | 3 1 1 2 | 1 25 5 1 | 125 180 | (-) 40579 | 0.007506 | | 4 1 1 1 | 5 27 1 4 | 5 192 | (-) 78203 | -0.006178 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.011597 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.016718 | | 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | 0.006239 | | 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | 0.006212 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.012934 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.016691 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (+) 78257 | -0.015651 | | 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.017403 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.013336 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.010545 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.026687 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.023438 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | -0.007976 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.014280 | | 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.016564 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.012068 | | 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.013593 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.020201 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.007934 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.009492 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.013693 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | -0.009404 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | 0.012183 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | 0.007075 | | 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.008888 | | 4 1 1 1 | 11 29 4 4 | 59 194 | (-) 78541 | -0.007420 | | 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | -0.007403 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.009442 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.008287 | | 4 1 1 1 | 12 34 5 4 | 76 199 | (-) 79268 | -0.006721 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.009544 | | 4 1 1 1 | 7 45 3 5 | 39 265 | (-) 88603 | -0.006353 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | 0.007976 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.014280 | | 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.016564 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.012068 | | 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.013593 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.020201 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.007934 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.013693 | | 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | 0.012183 | | 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.008888 | | 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | -0.007403 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.010541 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.013453 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | -0.011084 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | 0.008985 | | 4 1 1 1 | 8 48 4 5 | 56 268 | (-) 89046 | 0.008161 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.009492 | | 4 1 1 1 | 15 53 1 5 | 15 273 | (-) 89715 | -0.006721 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.009544 | | 3 1 2 1 | 20 26 1 4 | 100 191 | (-) 78156 | -0.006353 | | 3 1 2 1 | 6 45 1 5 | 86 265 | (-) 88650 | -0.006178 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.011597 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.016718 | | 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | 0.006239 | | 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | 0.006212 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.012934 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.016691 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.024936 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.008902 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.017085 | | 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | 0.016725 | | 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.011017 | | 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | -0.006458 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.008287 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.024936 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.008902 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.017085 | | 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | 0.016725 | | 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.011017 | | 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | -0.006458 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.010541 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.013453 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.011084 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | 0.008985 | | 2 1 3 1 | 6 29 1 4 | 117 194 | (-) 78599 | 0.008161 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (+) 88704 | -0.015651 | | 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | 0.017403 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.013336 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.010545 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.026687 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.023438 | | 2 1 3 1 | 29 47 1 5 | 140 267 | (-) 88988 | -0.007420 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.009442 | | 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | 0.009404 | | 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.007075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.197648 Printed all double excitations greater than 0.006116 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2401 % Double Excitation Contribution (+/-): 0.6819 % / 4.0780 % ||T1||/||T2|| : 4.4731 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 | | -0.639788 | | 2 3 | 2 1 | 113 | | -0.238956 | | 3 2 | 1 1 | 81 | | 0.639788 | | 3 2 | 2 1 | 82 | | 0.238956 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.117702 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.057278 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.057278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195182 Printed all double excitations greater than 0.043634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.4109 % Double Excitation Contribution (+/-): 1.4812 % / 71.1079 % ||T1||/||T2|| : 0.6145 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 | | -0.344722 | | 2 3 | 2 1 | 113 | | -0.118649 | | 3 2 | 1 1 | 81 | | 0.344722 | | 3 2 | 2 1 | 82 | | 0.118649 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.671086 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.321328 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.321328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.104711 Printed all double excitations greater than 0.170398 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 : -124.5695546123483552 Iter. 1: Coupled cluster CC3 energy : -124.5860507015670038 Iter. 2: Coupled cluster CC3 energy : -124.5853023178768240 Iter. 3: Coupled cluster CC3 energy : -124.5860997243214285 Iter. 4: Coupled cluster CC3 energy : -124.5864518966721874 Iter. 5: Coupled cluster CC3 energy : -124.5864180657510332 Iter. 6: Coupled cluster CC3 energy : -124.5864037322390345 Iter. 7: Coupled cluster CC3 energy : -124.5864090434358218 Iter. 8: Coupled cluster CC3 energy : -124.5864076924827941 Iter. 9: Coupled cluster CC3 energy : -124.5864076585887830 Iter. 10: Coupled cluster CC3 energy : -124.5864076817960466 Iter. 11: Coupled cluster CC3 energy : -124.5864076361831536 Iter. 12: Coupled cluster CC3 energy : -124.5864076194462200 Iter. 13: Coupled cluster CC3 energy : -124.5864076105713991 CC3 energy converged to within 0.10D-07 is -124.586407610571 Final 2-norm of the CC vector function: 1.04217841D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1308836486 Total RSTAR energy: -124.5695546123 Total CC3 energy: -124.5864076106 +--------------------------------------------+ ! 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= 0.371948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3351664570 9.1203432354 2 0.3362853351 9.1507894565 3 0.3639570053 9.9037739082 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.251241153581574 @@ 1 2 -124.250122275510265 @@ 1 3 -124.222450605232453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.9360 % Double Excitation Contribution : 18.0640 % ||T1||/||T2|| : 2.1298 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 | | 0.586938 | | 2 2 | 2 1 | 277 | | 0.230810 | | 3 3 | 1 1 | 307 | | -0.586938 | | 3 3 | 2 1 | 308 | | -0.230810 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.086552 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.086552 | | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.137179 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.126753 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.137179 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.126753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.181037 Printed all double excitations greater than 0.085004 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5367 % Double Excitation Contribution : 8.4633 % ||T1||/||T2|| : 3.2887 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 | | 0.605600 | | 1 1 | 2 5 | 222 | | 0.553076 | | 1 1 | 3 5 | 223 | | 0.212164 | | 2 2 | 1 1 | 276 | | -0.277267 | | 3 3 | 1 1 | 307 | | -0.277267 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.059334 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.073993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.191350 Printed all double excitations greater than 0.058184 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7854 % Double Excitation Contribution : 12.2146 % ||T1||/||T2|| : 2.6808 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 | | -0.517816 | | 1 1 | 2 5 | 222 | | 0.722218 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.078416 | | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.087781 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.143081 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.087781 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.143081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9232 Printed all single excitations greater than 0.187388 Printed all double excitations greater than 0.069899 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= 0.363957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335225 9.121943 2 0.336358 9.152771 3 0.363997 9.904872 Converged root to diff. -0.000040 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.222410255873314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.9607 % Double Excitation Contribution : 18.0393 % ||T1||/||T2|| : 2.1315 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 | | 0.587036 | | 2 2 | 2 1 | 277 | | 0.230829 | | 3 3 | 1 1 | 307 | | -0.587036 | | 3 3 | 2 1 | 308 | | -0.230829 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.086382 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.086382 | | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.137130 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.126721 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.137130 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.126721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.181064 Printed all double excitations greater than 0.084945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5527 % Double Excitation Contribution : 8.4473 % ||T1||/||T2|| : 3.2921 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 | | 0.605297 | | 1 1 | 2 5 | 222 | | 0.553507 | | 1 1 | 3 5 | 223 | | 0.212213 | | 2 2 | 1 1 | 276 | | -0.277296 | | 3 3 | 1 1 | 307 | | -0.277296 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.059284 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.073742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.191366 Printed all double excitations greater than 0.058129 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7933 % Double Excitation Contribution : 12.2067 % ||T1||/||T2|| : 2.6818 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 | | -0.518313 | | 1 1 | 2 5 | 222 | | 0.721799 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.078354 | | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.087744 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.143045 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.087744 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.143045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9231 Printed all single excitations greater than 0.187396 Printed all double excitations greater than 0.069876 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= 0.336358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335440 9.127777 2 0.336611 9.159646 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= 0.336611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335439 9.127764 2 0.336609 9.159604 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.249798352242294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1082 % Double Excitation Contribution : 17.8918 % ||T1||/||T2|| : 2.1422 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 | | 0.587652 | | 2 2 | 2 1 | 277 | | 0.230906 | | 3 3 | 1 1 | 307 | | -0.587652 | | 3 3 | 2 1 | 308 | | -0.230906 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.085866 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.085866 | | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.136320 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.126039 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.136320 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.126039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.181227 Printed all double excitations greater than 0.084597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6194 % Double Excitation Contribution : 8.3806 % ||T1||/||T2|| : 3.3064 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 | | 0.604934 | | 1 1 | 2 5 | 222 | | 0.555006 | | 1 1 | 3 5 | 223 | | 0.212374 | | 2 2 | 1 1 | 276 | | -0.276885 | | 3 3 | 1 1 | 307 | | -0.276885 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.059212 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.072774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.191436 Printed all double excitations greater than 0.057899 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.335439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335441 9.127825 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.250966212408272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1082 % Double Excitation Contribution : 17.8918 % ||T1||/||T2|| : 2.1422 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 | | 0.587652 | | 2 2 | 2 1 | 277 | | 0.230906 | | 3 3 | 1 1 | 307 | | -0.587652 | | 3 3 | 2 1 | 308 | | -0.230906 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.085866 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.085866 | | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.136320 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.126039 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.136320 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.126039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.181227 Printed all double excitations greater than 0.084597 -------------------------- 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= 0.344132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2948005147 8.0219300695 2 0.3246514470 8.8342152588 3 0.3344718753 9.1014427065 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.291607095917740 @@ 1 2 -124.261756163563746 @@ 1 3 -124.251935735261682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6166 % Double Excitation Contribution (+/-): 0.2939 % / 1.0896 % ||T1||/||T2|| : 8.4430 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 | | 0.677930 | | 1 1 | 2 5 | 222 | | 0.523769 | | 1 1 | 3 5 | 223 | | 0.451608 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 168 166 | (-) 14194 | -0.009754 | | 1 1 1 1 | 8 1 4 4 | 173 166 | (-) 15044 | -0.007999 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (+) 24919 | 0.006850 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | 0.006830 | | 1 1 1 1 | 5 1 5 4 | 225 166 | (+) 25366 | -0.010595 | | 1 1 1 1 | 5 1 5 4 | 225 166 | (-) 25366 | -0.004766 | | 1 1 1 1 | 7 1 5 4 | 227 166 | (+) 25817 | 0.005086 | | 1 1 1 1 | 8 1 5 4 | 228 166 | (+) 26044 | 0.004779 | | 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | -0.004991 | | 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | -0.005577 | | 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | 0.007750 | | 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | 0.005913 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (+) 24920 | 0.006716 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | 0.006443 | | 1 1 1 1 | 5 2 5 4 | 225 167 | (+) 25367 | -0.006546 | | 1 1 1 1 | 8 2 5 4 | 228 167 | (+) 26045 | 0.005187 | | 1 1 1 1 | 1 3 5 4 | 221 168 | (-) 24478 | 0.005749 | | 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | 0.006777 | | 1 1 1 1 | 5 3 5 4 | 225 168 | (-) 25368 | -0.005290 | | 1 1 1 1 | 1 5 5 4 | 221 170 | (-) 24480 | -0.009116 | | 1 1 1 1 | 2 5 5 4 | 222 170 | (-) 24701 | -0.005400 | | 1 1 1 1 | 8 5 5 4 | 228 170 | (+) 26048 | -0.004930 | | 1 1 1 1 | 1 7 5 4 | 221 172 | (-) 24482 | 0.004971 | | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.023242 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.020603 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.011523 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.017031 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.010371 | | 1 1 1 1 | 11 1 5 5 | 231 221 | (-) 26786 | 0.008354 | | 1 1 1 1 | 14 1 5 5 | 234 221 | (-) 27482 | 0.005654 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.019074 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.008490 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.010504 | | 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.006018 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | 0.007997 | | 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | 0.006465 | | 1 1 1 1 | 13 5 5 5 | 233 225 | (-) 27253 | -0.005047 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.009095 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.012027 | | 2 1 2 1 | 2 1 1 4 | 277 166 | (-) 38392 | 0.006093 | | 2 1 2 1 | 3 1 1 4 | 278 166 | (-) 38669 | 0.004920 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.006861 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.010110 | | 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | 0.005047 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | 0.004747 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | 0.008101 | | 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | 0.011357 | | 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.014719 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (+) 38447 | 0.009711 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.014377 | | 2 1 2 1 | 4 1 1 5 | 279 221 | (+) 39002 | -0.005650 | | 2 1 2 1 | 4 1 1 5 | 279 221 | (-) 39002 | -0.007868 | | 2 1 2 1 | 5 1 1 5 | 280 221 | (-) 39281 | -0.004723 | | 2 1 2 1 | 1 2 1 5 | 276 222 | (+) 38172 | 0.009704 | | 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | 0.012196 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (+) 38448 | 0.006600 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | 0.010538 | | 2 1 2 1 | 4 2 1 5 | 279 222 | (-) 39003 | -0.005319 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.005425 | | 2 1 2 1 | 1 5 1 5 | 276 225 | (+) 38175 | -0.009371 | | 2 1 2 1 | 1 5 1 5 | 276 225 | (-) 38175 | -0.008676 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.009095 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.012027 | | 3 1 3 1 | 2 1 1 4 | 308 166 | (-) 47444 | 0.006093 | | 3 1 3 1 | 3 1 1 4 | 309 166 | (-) 47752 | 0.004920 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.006861 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.010110 | | 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | 0.005047 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | 0.004747 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | 0.008101 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | 0.011357 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.014719 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (+) 47499 | 0.009711 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.014377 | | 3 1 3 1 | 4 1 1 5 | 310 221 | (+) 48116 | -0.005650 | | 3 1 3 1 | 4 1 1 5 | 310 221 | (-) 48116 | -0.007868 | | 3 1 3 1 | 5 1 1 5 | 311 221 | (-) 48426 | -0.004723 | | 3 1 3 1 | 1 2 1 5 | 307 222 | (+) 47193 | 0.009704 | | 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | 0.012196 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (+) 47500 | 0.006600 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | 0.010538 | | 3 1 3 1 | 4 2 1 5 | 310 222 | (-) 48117 | -0.005319 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.005425 | | 3 1 3 1 | 1 5 1 5 | 307 225 | (+) 47196 | -0.009371 | | 3 1 3 1 | 1 5 1 5 | 307 225 | (-) 47196 | -0.008676 | | 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | -0.012410 | | 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | -0.007058 | | 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | -0.008736 | | 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | -0.005250 | | 2 2 1 1 | 2 1 5 5 | 126 125 | (-) 64953 | 0.006277 | | 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | -0.013779 | | 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | 0.006921 | | 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | -0.007509 | | 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.014387 | | 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | -0.010700 | | 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | -0.008174 | | 1 2 2 1 | 5 1 1 5 | 160 125 | (-) 69798 | 0.004830 | | 1 2 2 1 | 1 2 1 5 | 156 126 | (-) 69169 | -0.006637 | | 1 2 2 1 | 2 2 1 5 | 157 126 | (-) 69325 | -0.005565 | | 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | -0.012410 | | 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | -0.007058 | | 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | -0.008736 | | 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | -0.005250 | | 3 3 1 1 | 2 1 5 5 | 126 125 | (-) 90604 | 0.006277 | | 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | -0.013779 | | 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | 0.006921 | | 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | -0.007509 | | 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.014387 | | 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | -0.010700 | | 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | -0.008174 | | 1 3 3 1 | 5 1 1 5 | 176 125 | (-) 98129 | 0.004830 | | 1 3 3 1 | 1 2 1 5 | 172 126 | (-) 97436 | -0.006637 | | 1 3 3 1 | 2 2 1 5 | 173 126 | (-) 97608 | -0.005565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198612 Printed all double excitations greater than 0.004705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0043 % Double Excitation Contribution (+/-): 1.8778 % / 2.1179 % ||T1||/||T2|| : 4.9017 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 | | 0.628699 | | 2 2 | 2 1 | 277 | | 0.246126 | | 3 3 | 1 1 | 307 | | 0.628699 | | 3 3 | 2 1 | 308 | | 0.246126 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.070194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.195964 Printed all double excitations greater than 0.039978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7091 % Double Excitation Contribution (+/-): 1.1279 % / 3.1630 % ||T1||/||T2|| : 4.7228 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 | | 0.636009 | | 2 2 | 2 1 | 277 | | 0.246932 | | 3 3 | 1 1 | 307 | | -0.636009 | | 3 3 | 2 1 | 308 | | -0.246932 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.079593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.195662 Printed all double excitations greater than 0.041429 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= 0.334472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294833 8.022805 2 0.324683 8.835068 3 0.334515 9.102624 Converged root to diff. -0.000043 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.251892320962540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6166 % Double Excitation Contribution (+/-): 0.2939 % / 1.0895 % ||T1||/||T2|| : 8.4430 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 | | 0.677925 | | 1 1 | 2 5 | 222 | | 0.523771 | | 1 1 | 3 5 | 223 | | 0.451607 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 168 166 | (-) 14194 | -0.009754 | | 1 1 1 1 | 8 1 4 4 | 173 166 | (-) 15044 | -0.007999 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (+) 24919 | 0.006850 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | 0.006830 | | 1 1 1 1 | 5 1 5 4 | 225 166 | (+) 25366 | -0.010595 | | 1 1 1 1 | 5 1 5 4 | 225 166 | (-) 25366 | -0.004766 | | 1 1 1 1 | 7 1 5 4 | 227 166 | (+) 25817 | 0.005086 | | 1 1 1 1 | 8 1 5 4 | 228 166 | (+) 26044 | 0.004779 | | 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | -0.004992 | | 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | -0.005577 | | 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | 0.007750 | | 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | 0.005913 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (+) 24920 | 0.006716 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | 0.006443 | | 1 1 1 1 | 5 2 5 4 | 225 167 | (+) 25367 | -0.006546 | | 1 1 1 1 | 8 2 5 4 | 228 167 | (+) 26045 | 0.005187 | | 1 1 1 1 | 1 3 5 4 | 221 168 | (-) 24478 | 0.005749 | | 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | 0.006777 | | 1 1 1 1 | 5 3 5 4 | 225 168 | (-) 25368 | -0.005290 | | 1 1 1 1 | 1 5 5 4 | 221 170 | (-) 24480 | -0.009116 | | 1 1 1 1 | 2 5 5 4 | 222 170 | (-) 24701 | -0.005400 | | 1 1 1 1 | 8 5 5 4 | 228 170 | (+) 26048 | -0.004930 | | 1 1 1 1 | 1 7 5 4 | 221 172 | (-) 24482 | 0.004971 | | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.023242 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.020603 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.011523 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.017031 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.010371 | | 1 1 1 1 | 11 1 5 5 | 231 221 | (-) 26786 | 0.008354 | | 1 1 1 1 | 14 1 5 5 | 234 221 | (-) 27482 | 0.005654 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.019074 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.008490 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.010504 | | 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.006018 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | 0.007997 | | 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | 0.006465 | | 1 1 1 1 | 13 5 5 5 | 233 225 | (-) 27253 | -0.005047 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.009095 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.012027 | | 2 1 2 1 | 2 1 1 4 | 277 166 | (-) 38392 | 0.006093 | | 2 1 2 1 | 3 1 1 4 | 278 166 | (-) 38669 | 0.004920 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.006862 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.010110 | | 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | 0.005047 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | 0.004747 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | 0.008101 | | 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | 0.011358 | | 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.014718 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (+) 38447 | 0.009711 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.014377 | | 2 1 2 1 | 4 1 1 5 | 279 221 | (+) 39002 | -0.005650 | | 2 1 2 1 | 4 1 1 5 | 279 221 | (-) 39002 | -0.007868 | | 2 1 2 1 | 5 1 1 5 | 280 221 | (-) 39281 | -0.004723 | | 2 1 2 1 | 1 2 1 5 | 276 222 | (+) 38172 | 0.009704 | | 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | 0.012196 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (+) 38448 | 0.006600 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | 0.010538 | | 2 1 2 1 | 4 2 1 5 | 279 222 | (-) 39003 | -0.005319 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.005425 | | 2 1 2 1 | 1 5 1 5 | 276 225 | (+) 38175 | -0.009372 | | 2 1 2 1 | 1 5 1 5 | 276 225 | (-) 38175 | -0.008675 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.009095 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.012027 | | 3 1 3 1 | 2 1 1 4 | 308 166 | (-) 47444 | 0.006093 | | 3 1 3 1 | 3 1 1 4 | 309 166 | (-) 47752 | 0.004920 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.006862 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.010110 | | 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | 0.005047 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | 0.004747 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | 0.008101 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | 0.011358 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.014718 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (+) 47499 | 0.009711 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.014377 | | 3 1 3 1 | 4 1 1 5 | 310 221 | (+) 48116 | -0.005650 | | 3 1 3 1 | 4 1 1 5 | 310 221 | (-) 48116 | -0.007868 | | 3 1 3 1 | 5 1 1 5 | 311 221 | (-) 48426 | -0.004723 | | 3 1 3 1 | 1 2 1 5 | 307 222 | (+) 47193 | 0.009704 | | 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | 0.012196 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (+) 47500 | 0.006600 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | 0.010538 | | 3 1 3 1 | 4 2 1 5 | 310 222 | (-) 48117 | -0.005319 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.005425 | | 3 1 3 1 | 1 5 1 5 | 307 225 | (+) 47196 | -0.009372 | | 3 1 3 1 | 1 5 1 5 | 307 225 | (-) 47196 | -0.008675 | | 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | -0.012410 | | 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | -0.007058 | | 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | -0.008736 | | 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | -0.005250 | | 2 2 1 1 | 2 1 5 5 | 126 125 | (-) 64953 | 0.006276 | | 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | -0.013779 | | 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | 0.006921 | | 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | -0.007509 | | 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.014387 | | 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | -0.010699 | | 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | -0.008174 | | 1 2 2 1 | 5 1 1 5 | 160 125 | (-) 69798 | 0.004830 | | 1 2 2 1 | 1 2 1 5 | 156 126 | (-) 69169 | -0.006637 | | 1 2 2 1 | 2 2 1 5 | 157 126 | (-) 69325 | -0.005565 | | 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | -0.012410 | | 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | -0.007058 | | 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | -0.008736 | | 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | -0.005250 | | 3 3 1 1 | 2 1 5 5 | 126 125 | (-) 90604 | 0.006276 | | 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | -0.013779 | | 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | 0.006921 | | 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | -0.007509 | | 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.014387 | | 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | -0.010699 | | 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | -0.008174 | | 1 3 3 1 | 5 1 1 5 | 176 125 | (-) 98129 | 0.004830 | | 1 3 3 1 | 1 2 1 5 | 172 126 | (-) 97436 | -0.006637 | | 1 3 3 1 | 2 2 1 5 | 173 126 | (-) 97608 | -0.005565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198612 Printed all double excitations greater than 0.004705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0152 % Double Excitation Contribution (+/-): 1.8705 % / 2.1143 % ||T1||/||T2|| : 4.9087 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 | | 0.628742 | | 2 2 | 2 1 | 277 | | 0.246132 | | 3 3 | 1 1 | 307 | | 0.628742 | | 3 3 | 2 1 | 308 | | 0.246132 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.069958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.195975 Printed all double excitations greater than 0.039924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7209 % Double Excitation Contribution (+/-): 1.1250 % / 3.1541 % ||T1||/||T2|| : 4.7296 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 | | 0.636058 | | 2 2 | 2 1 | 277 | | 0.246924 | | 3 3 | 1 1 | 307 | | -0.636058 | | 3 3 | 2 1 | 308 | | -0.246924 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.079355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.195674 Printed all double excitations greater than 0.041372 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= 0.324683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294894 8.024481 2 0.324719 8.836062 Converged root to diff. -0.000037 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.261688280584835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6190 % Double Excitation Contribution (+/-): 0.2933 % / 1.0878 % ||T1||/||T2|| : 8.4504 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 | | 0.677919 | | 1 1 | 2 5 | 222 | | 0.523775 | | 1 1 | 3 5 | 223 | | 0.451630 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 168 166 | (-) 14194 | -0.009740 | | 1 1 1 1 | 8 1 4 4 | 173 166 | (-) 15044 | -0.007994 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (+) 24919 | 0.006844 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | 0.006824 | | 1 1 1 1 | 5 1 5 4 | 225 166 | (+) 25366 | -0.010585 | | 1 1 1 1 | 5 1 5 4 | 225 166 | (-) 25366 | -0.004763 | | 1 1 1 1 | 7 1 5 4 | 227 166 | (+) 25817 | 0.005082 | | 1 1 1 1 | 8 1 5 4 | 228 166 | (+) 26044 | 0.004777 | | 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | -0.004985 | | 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | -0.005573 | | 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | 0.007749 | | 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | 0.005906 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (+) 24920 | 0.006708 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | 0.006440 | | 1 1 1 1 | 5 2 5 4 | 225 167 | (+) 25367 | -0.006539 | | 1 1 1 1 | 8 2 5 4 | 228 167 | (+) 26045 | 0.005184 | | 1 1 1 1 | 1 3 5 4 | 221 168 | (-) 24478 | 0.005743 | | 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | 0.006773 | | 1 1 1 1 | 5 3 5 4 | 225 168 | (-) 25368 | -0.005288 | | 1 1 1 1 | 1 5 5 4 | 221 170 | (-) 24480 | -0.009107 | | 1 1 1 1 | 2 5 5 4 | 222 170 | (-) 24701 | -0.005397 | | 1 1 1 1 | 8 5 5 4 | 228 170 | (+) 26048 | -0.004929 | | 1 1 1 1 | 1 7 5 4 | 221 172 | (-) 24482 | 0.004963 | | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.023230 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.020594 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.011521 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.017027 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.010368 | | 1 1 1 1 | 11 1 5 5 | 231 221 | (-) 26786 | 0.008353 | | 1 1 1 1 | 14 1 5 5 | 234 221 | (-) 27482 | 0.005653 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.019070 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.008488 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.010502 | | 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.006017 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | 0.007993 | | 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | 0.006463 | | 1 1 1 1 | 13 5 5 5 | 233 225 | (-) 27253 | -0.005047 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.009068 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.011993 | | 2 1 2 1 | 2 1 1 4 | 277 166 | (-) 38392 | 0.006082 | | 2 1 2 1 | 3 1 1 4 | 278 166 | (-) 38669 | 0.004911 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.006841 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.010085 | | 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | 0.005039 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | 0.004732 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | 0.008085 | | 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | 0.011345 | | 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.014693 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (+) 38447 | 0.009698 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.014352 | | 2 1 2 1 | 4 1 1 5 | 279 221 | (+) 39002 | -0.005644 | | 2 1 2 1 | 4 1 1 5 | 279 221 | (-) 39002 | -0.007856 | | 2 1 2 1 | 5 1 1 5 | 280 221 | (-) 39281 | -0.004718 | | 2 1 2 1 | 1 2 1 5 | 276 222 | (+) 38172 | 0.009694 | | 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | 0.012178 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (+) 38448 | 0.006590 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | 0.010522 | | 2 1 2 1 | 4 2 1 5 | 279 222 | (-) 39003 | -0.005312 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.005426 | | 2 1 2 1 | 1 5 1 5 | 276 225 | (+) 38175 | -0.009366 | | 2 1 2 1 | 1 5 1 5 | 276 225 | (-) 38175 | -0.008667 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.009068 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.011993 | | 3 1 3 1 | 2 1 1 4 | 308 166 | (-) 47444 | 0.006082 | | 3 1 3 1 | 3 1 1 4 | 309 166 | (-) 47752 | 0.004911 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.006841 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.010085 | | 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | 0.005039 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | 0.004732 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | 0.008085 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | 0.011345 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.014693 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (+) 47499 | 0.009698 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.014352 | | 3 1 3 1 | 4 1 1 5 | 310 221 | (+) 48116 | -0.005644 | | 3 1 3 1 | 4 1 1 5 | 310 221 | (-) 48116 | -0.007856 | | 3 1 3 1 | 5 1 1 5 | 311 221 | (-) 48426 | -0.004718 | | 3 1 3 1 | 1 2 1 5 | 307 222 | (+) 47193 | 0.009694 | | 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | 0.012178 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (+) 47500 | 0.006590 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | 0.010522 | | 3 1 3 1 | 4 2 1 5 | 310 222 | (-) 48117 | -0.005312 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.005426 | | 3 1 3 1 | 1 5 1 5 | 307 225 | (+) 47196 | -0.009366 | | 3 1 3 1 | 1 5 1 5 | 307 225 | (-) 47196 | -0.008667 | | 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | -0.012395 | | 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | -0.007057 | | 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | -0.008729 | | 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | -0.005248 | | 2 2 1 1 | 2 1 5 5 | 126 125 | (-) 64953 | 0.006276 | | 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | -0.013775 | | 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | 0.006920 | | 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | -0.007508 | | 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.014368 | | 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | -0.010685 | | 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | -0.008164 | | 1 2 2 1 | 5 1 1 5 | 160 125 | (-) 69798 | 0.004827 | | 1 2 2 1 | 1 2 1 5 | 156 126 | (-) 69169 | -0.006632 | | 1 2 2 1 | 2 2 1 5 | 157 126 | (-) 69325 | -0.005559 | | 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | -0.012395 | | 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | -0.007057 | | 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | -0.008729 | | 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | -0.005248 | | 3 3 1 1 | 2 1 5 5 | 126 125 | (-) 90604 | 0.006276 | | 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | -0.013775 | | 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | 0.006920 | | 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | -0.007508 | | 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.014368 | | 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | -0.010685 | | 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | -0.008164 | | 1 3 3 1 | 5 1 1 5 | 176 125 | (-) 98129 | 0.004827 | | 1 3 3 1 | 1 2 1 5 | 172 126 | (-) 97436 | -0.006632 | | 1 3 3 1 | 2 2 1 5 | 173 126 | (-) 97608 | -0.005559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198614 Printed all double excitations greater than 0.004701 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0266 % Double Excitation Contribution (+/-): 1.8630 % / 2.1104 % ||T1||/||T2|| : 4.9160 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 | | 0.628792 | | 2 2 | 2 1 | 277 | | 0.246123 | | 3 3 | 1 1 | 307 | | 0.628792 | | 3 3 | 2 1 | 308 | | 0.246123 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.069719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.195986 Printed all double excitations greater than 0.039867 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295058 8.028931 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.295058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295057 8.028917 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.291350329054168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6266 % Double Excitation Contribution (+/-): 0.2912 % / 1.0822 % ||T1||/||T2|| : 8.4743 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 | | 0.677877 | | 1 1 | 2 5 | 222 | | 0.523709 | | 1 1 | 3 5 | 223 | | 0.451833 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 168 166 | (-) 14194 | -0.009732 | | 1 1 1 1 | 8 1 4 4 | 173 166 | (-) 15044 | -0.007997 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (+) 24919 | 0.006835 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | 0.006824 | | 1 1 1 1 | 5 1 5 4 | 225 166 | (+) 25366 | -0.010569 | | 1 1 1 1 | 5 1 5 4 | 225 166 | (-) 25366 | -0.004763 | | 1 1 1 1 | 7 1 5 4 | 227 166 | (+) 25817 | 0.005071 | | 1 1 1 1 | 8 1 5 4 | 228 166 | (+) 26044 | 0.004781 | | 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | -0.004979 | | 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | -0.005575 | | 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | 0.007743 | | 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | 0.005892 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (+) 24920 | 0.006701 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | 0.006439 | | 1 1 1 1 | 5 2 5 4 | 225 167 | (+) 25367 | -0.006528 | | 1 1 1 1 | 8 2 5 4 | 228 167 | (+) 26045 | 0.005185 | | 1 1 1 1 | 1 3 5 4 | 221 168 | (-) 24478 | 0.005724 | | 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | 0.006766 | | 1 1 1 1 | 5 3 5 4 | 225 168 | (-) 25368 | -0.005283 | | 1 1 1 1 | 1 5 5 4 | 221 170 | (-) 24480 | -0.009089 | | 1 1 1 1 | 2 5 5 4 | 222 170 | (-) 24701 | -0.005385 | | 1 1 1 1 | 8 5 5 4 | 228 170 | (+) 26048 | -0.004928 | | 1 1 1 1 | 1 7 5 4 | 221 172 | (-) 24482 | 0.004949 | | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.023205 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.020571 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.011521 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.017018 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | 0.010362 | | 1 1 1 1 | 11 1 5 5 | 231 221 | (-) 26786 | 0.008354 | | 1 1 1 1 | 14 1 5 5 | 234 221 | (-) 27482 | 0.005653 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.019059 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.008484 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.010496 | | 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.006016 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | 0.007982 | | 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | 0.006462 | | 1 1 1 1 | 13 5 5 5 | 233 225 | (-) 27253 | -0.005045 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.009014 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.011929 | | 2 1 2 1 | 2 1 1 4 | 277 166 | (-) 38392 | 0.006048 | | 2 1 2 1 | 3 1 1 4 | 278 166 | (-) 38669 | 0.004905 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.006803 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.010035 | | 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | 0.005012 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | 0.004710 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | 0.008056 | | 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | 0.011256 | | 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.014575 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (+) 38447 | 0.009631 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.014261 | | 2 1 2 1 | 4 1 1 5 | 279 221 | (+) 39002 | -0.005614 | | 2 1 2 1 | 4 1 1 5 | 279 221 | (-) 39002 | -0.007819 | | 2 1 2 1 | 5 1 1 5 | 280 221 | (-) 39281 | -0.004711 | | 2 1 2 1 | 1 2 1 5 | 276 222 | (+) 38172 | 0.009626 | | 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | 0.012091 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (+) 38448 | 0.006543 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | 0.010455 | | 2 1 2 1 | 4 2 1 5 | 279 222 | (-) 39003 | -0.005284 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.005393 | | 2 1 2 1 | 1 5 1 5 | 276 225 | (+) 38175 | -0.009334 | | 2 1 2 1 | 1 5 1 5 | 276 225 | (-) 38175 | -0.008639 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.009014 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.011929 | | 3 1 3 1 | 2 1 1 4 | 308 166 | (-) 47444 | 0.006048 | | 3 1 3 1 | 3 1 1 4 | 309 166 | (-) 47752 | 0.004905 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.006803 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.010035 | | 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | 0.005012 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | 0.004710 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | 0.008056 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | 0.011256 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.014575 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (+) 47499 | 0.009631 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.014261 | | 3 1 3 1 | 4 1 1 5 | 310 221 | (+) 48116 | -0.005614 | | 3 1 3 1 | 4 1 1 5 | 310 221 | (-) 48116 | -0.007819 | | 3 1 3 1 | 5 1 1 5 | 311 221 | (-) 48426 | -0.004711 | | 3 1 3 1 | 1 2 1 5 | 307 222 | (+) 47193 | 0.009626 | | 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | 0.012091 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (+) 47500 | 0.006543 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | 0.010455 | | 3 1 3 1 | 4 2 1 5 | 310 222 | (-) 48117 | -0.005284 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.005393 | | 3 1 3 1 | 1 5 1 5 | 307 225 | (+) 47196 | -0.009334 | | 3 1 3 1 | 1 5 1 5 | 307 225 | (-) 47196 | -0.008639 | | 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | -0.012331 | | 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | -0.007053 | | 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | -0.008697 | | 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | -0.005245 | | 2 2 1 1 | 2 1 5 5 | 126 125 | (-) 64953 | 0.006279 | | 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | -0.013766 | | 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | 0.006919 | | 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | -0.007504 | | 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.014277 | | 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | -0.010622 | | 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | -0.008126 | | 1 2 2 1 | 5 1 1 5 | 160 125 | (-) 69798 | 0.004811 | | 1 2 2 1 | 1 2 1 5 | 156 126 | (-) 69169 | -0.006588 | | 1 2 2 1 | 2 2 1 5 | 157 126 | (-) 69325 | -0.005527 | | 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | -0.012331 | | 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | -0.007053 | | 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | -0.008697 | | 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | -0.005245 | | 3 3 1 1 | 2 1 5 5 | 126 125 | (-) 90604 | 0.006279 | | 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | -0.013766 | | 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | 0.006919 | | 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | -0.007504 | | 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.014277 | | 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | -0.010622 | | 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | -0.008126 | | 1 3 3 1 | 5 1 1 5 | 176 125 | (-) 98129 | 0.004811 | | 1 3 3 1 | 1 2 1 5 | 172 126 | (-) 97436 | -0.006588 | | 1 3 3 1 | 2 2 1 5 | 173 126 | (-) 97608 | -0.005527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198622 Printed all double excitations greater than 0.004688 ******************************************************************************* -------------------------- 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= 0.459702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2213587166 6.0234770860 2 0.4028477695 10.9620454329 3 0.4422887530 12.0352891898 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.365048893956626 @@ 2 2 -124.183559841112881 @@ 2 3 -124.144118857564635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3979 % Double Excitation Contribution : 6.6021 % ||T1||/||T2|| : 3.7612 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 | | 0.898836 | | 2 1 | 2 5 | 126 | | 0.303772 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.063248 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.102614 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.054917 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.193285 Printed all double excitations greater than 0.051389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7657 % Double Excitation Contribution : 11.2343 % ||T1||/||T2|| : 2.8109 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 | | -0.321970 | | 2 1 | 2 5 | 126 | | 0.839627 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.099232 | | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.069921 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.163115 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.119620 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.084823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.188431 Printed all double excitations greater than 0.067035 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.7491 % Double Excitation Contribution : 23.2509 % ||T1||/||T2|| : 1.8168 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 | | 0.190041 | | 2 1 | 1 4 | 94 | | 0.733997 | | 2 1 | 2 4 | 95 | | 0.267783 | | 2 1 | 2 5 | 126 | | 0.234526 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.227784 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.131152 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.104037 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.109504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8908 Printed all single excitations greater than 0.175213 Printed all double excitations greater than 0.096438 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= 0.442289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221413 6.024949 2 0.402958 10.965051 3 0.442503 12.041125 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= 0.442503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221412 6.024934 2 0.402957 10.965020 3 0.442501 12.041061 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.143906749430542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4074 % Double Excitation Contribution : 6.5926 % ||T1||/||T2|| : 3.7641 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 | | 0.898841 | | 2 1 | 2 5 | 126 | | 0.303876 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.063201 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.102577 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.054900 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.193295 Printed all double excitations greater than 0.051352 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8186 % Double Excitation Contribution : 11.1814 % ||T1||/||T2|| : 2.8184 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 | | -0.322324 | | 2 1 | 2 5 | 126 | | 0.840025 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.098305 | | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.069971 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.162955 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.119646 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.084827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9339 Printed all single excitations greater than 0.188487 Printed all double excitations greater than 0.066877 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.9300 % Double Excitation Contribution : 23.0700 % ||T1||/||T2|| : 1.8261 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 | | 0.191355 | | 2 1 | 1 4 | 94 | | 0.735065 | | 2 1 | 2 4 | 95 | | 0.268112 | | 2 1 | 2 5 | 126 | | 0.232948 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.226074 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.129931 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.103846 | | 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.108505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8909 Printed all single excitations greater than 0.175420 Printed all double excitations greater than 0.096062 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= 0.402957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221531 6.028176 2 0.403197 10.971543 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= 0.403197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221531 6.028160 2 0.403196 10.971510 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.183212013703397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4284 % Double Excitation Contribution : 6.5716 % ||T1||/||T2|| : 3.7705 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 | | 0.898851 | | 2 1 | 2 5 | 126 | | 0.304121 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.063116 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.102493 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.054855 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.193317 Printed all double excitations greater than 0.051270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9360 % Double Excitation Contribution : 11.0640 % ||T1||/||T2|| : 2.8352 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 | | -0.323068 | | 2 1 | 2 5 | 126 | | 0.840923 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.096285 | | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.070059 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.162670 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.119508 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.084819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9347 Printed all single excitations greater than 0.188612 Printed all double excitations greater than 0.066525 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222029 6.041729 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222028 6.041701 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 -124.364379187513180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5158 % Double Excitation Contribution : 6.4842 % ||T1||/||T2|| : 3.7976 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 | | 0.898917 | | 2 1 | 2 5 | 126 | | 0.305111 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.062771 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.102138 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.054667 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.193407 Printed all double excitations greater than 0.050928 ******************************************************************************* -------------------------- 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= 0.429980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1223969451 3.3305902980 2 0.3980326692 10.8310198903 3 0.4138238581 11.2607199969 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.464010665518785 @@ 2 2 -124.188374941349977 @@ 2 3 -124.172583752510818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2944 % Double Excitation Contribution (+/-): 0.1115 % / 0.5940 % ||T1||/||T2|| : 11.8629 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 | | 0.890287 | | 2 1 | 2 5 | 126 | | 0.425095 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.024835 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.024263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199293 Printed all double excitations greater than 0.016800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1594 % Double Excitation Contribution (+/-): 0.3448 % / 1.4959 % ||T1||/||T2|| : 7.3027 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 | | 0.246522 | | 2 1 | 1 5 | 125 | | -0.421996 | | 2 1 | 2 5 | 126 | | 0.834053 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.031914 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.053683 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.040131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.198151 Printed all double excitations greater than 0.027134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0474 % Double Excitation Contribution (+/-): 2.1607 % / 6.7919 % ||T1||/||T2|| : 3.1890 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 | | 0.824892 | | 2 1 | 2 4 | 95 | | 0.355312 | | 2 1 | 2 5 | 126 | | -0.253503 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.097999 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.121852 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.109686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.190838 Printed all double excitations greater than 0.059842 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= 0.413824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122421 3.331236 2 0.398097 10.832765 3 0.414073 11.267512 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= 0.414073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122420 3.331231 2 0.398096 10.832753 3 0.414074 11.267523 Converged root to diff. -0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.172333739908908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2955 % Double Excitation Contribution (+/-): 0.1113 % / 0.5931 % ||T1||/||T2|| : 11.8724 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 | | 0.890264 | | 2 1 | 2 5 | 126 | | 0.425150 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.024825 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.024256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199294 Printed all double excitations greater than 0.016786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1621 % Double Excitation Contribution (+/-): 0.3441 % / 1.4939 % ||T1||/||T2|| : 7.3081 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 | | 0.247009 | | 2 1 | 1 5 | 125 | | -0.422039 | | 2 1 | 2 5 | 126 | | 0.833891 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.031861 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.053674 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.040134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.198154 Printed all double excitations greater than 0.027114 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2565 % Double Excitation Contribution (+/-): 2.0962 % / 6.6473 % ||T1||/||T2|| : 3.2306 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 | | 0.825496 | | 2 1 | 2 4 | 95 | | 0.355622 | | 2 1 | 2 5 | 126 | | -0.254441 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.095794 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.119710 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.107368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.191057 Printed all double excitations greater than 0.059139 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= 0.398096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122442 3.331810 2 0.398173 10.834849 Converged root to diff. -0.000077 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.188234228313050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2966 % Double Excitation Contribution (+/-): 0.1111 % / 0.5923 % ||T1||/||T2|| : 11.8813 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 | | 0.890241 | | 2 1 | 2 5 | 126 | | 0.425209 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.024815 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.024248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.016774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1685 % Double Excitation Contribution (+/-): 0.3425 % / 1.4890 % ||T1||/||T2|| : 7.3213 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 | | 0.247150 | | 2 1 | 1 5 | 125 | | -0.422127 | | 2 1 | 2 5 | 126 | | 0.833833 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.031718 | | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.053615 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.040103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198160 Printed all double excitations greater than 0.027066 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.122442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122792 3.341331 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.122792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122791 3.341326 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 -124.463616118646470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3160 % Double Excitation Contribution (+/-): 0.1074 % / 0.5766 % ||T1||/||T2|| : 12.0498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.889899 | | 2 1 | 2 5 | 126 | | 0.426046 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.024582 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.024071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199315 Printed all double excitations greater than 0.016541 ******************************************************************************* -------------------------- 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= 0.459702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2213587166 6.0234770860 2 0.4028477695 10.9620454329 3 0.4422887530 12.0352891898 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.365048893956612 @@ 3 2 -124.183559841112796 @@ 3 3 -124.144118857564607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3979 % Double Excitation Contribution : 6.6021 % ||T1||/||T2|| : 3.7612 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 | | 0.898836 | | 3 1 | 2 5 | 126 | | 0.303772 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.063248 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.102614 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.054917 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.193285 Printed all double excitations greater than 0.051389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7657 % Double Excitation Contribution : 11.2343 % ||T1||/||T2|| : 2.8109 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 | | -0.321970 | | 3 1 | 2 5 | 126 | | 0.839627 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.099232 | | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.069921 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.163115 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.119620 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.084823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.188431 Printed all double excitations greater than 0.067035 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.7491 % Double Excitation Contribution : 23.2509 % ||T1||/||T2|| : 1.8168 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 | | 0.190041 | | 3 1 | 1 4 | 94 | | 0.733997 | | 3 1 | 2 4 | 95 | | 0.267783 | | 3 1 | 2 5 | 126 | | 0.234526 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.131152 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.227784 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.104037 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.109504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8908 Printed all single excitations greater than 0.175213 Printed all double excitations greater than 0.096438 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= 0.442289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221413 6.024949 2 0.402958 10.965051 3 0.442503 12.041125 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= 0.442503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221412 6.024934 2 0.402957 10.965020 3 0.442501 12.041061 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.143906749430528 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4074 % Double Excitation Contribution : 6.5926 % ||T1||/||T2|| : 3.7641 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 | | 0.898841 | | 3 1 | 2 5 | 126 | | 0.303876 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.063201 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.102577 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.054900 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.193295 Printed all double excitations greater than 0.051352 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8186 % Double Excitation Contribution : 11.1814 % ||T1||/||T2|| : 2.8184 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 | | -0.322324 | | 3 1 | 2 5 | 126 | | 0.840025 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.098305 | | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.069971 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.162955 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.119646 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.084827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9339 Printed all single excitations greater than 0.188487 Printed all double excitations greater than 0.066877 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.9300 % Double Excitation Contribution : 23.0700 % ||T1||/||T2|| : 1.8261 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 | | 0.191355 | | 3 1 | 1 4 | 94 | | 0.735065 | | 3 1 | 2 4 | 95 | | 0.268112 | | 3 1 | 2 5 | 126 | | 0.232948 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.129931 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.226074 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.103846 | | 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.108505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8909 Printed all single excitations greater than 0.175420 Printed all double excitations greater than 0.096062 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= 0.402957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221531 6.028176 2 0.403197 10.971543 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= 0.403197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221531 6.028160 2 0.403196 10.971510 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.183212013703326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4284 % Double Excitation Contribution : 6.5716 % ||T1||/||T2|| : 3.7705 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 | | 0.898851 | | 3 1 | 2 5 | 126 | | 0.304121 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.063116 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.102493 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.054855 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.193317 Printed all double excitations greater than 0.051270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9360 % Double Excitation Contribution : 11.0640 % ||T1||/||T2|| : 2.8352 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 | | -0.323068 | | 3 1 | 2 5 | 126 | | 0.840923 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.096285 | | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | 0.070059 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.162670 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.119508 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.084819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9347 Printed all single excitations greater than 0.188612 Printed all double excitations greater than 0.066525 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222029 6.041729 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222028 6.041701 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 -124.364379187513165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5158 % Double Excitation Contribution : 6.4842 % ||T1||/||T2|| : 3.7976 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 | | 0.898917 | | 3 1 | 2 5 | 126 | | 0.305111 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.062771 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.102138 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.054667 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.054667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.193407 Printed all double excitations greater than 0.050928 ******************************************************************************* -------------------------- 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= 0.429980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1223969451 3.3305902980 2 0.3980326692 10.8310198903 3 0.4138238581 11.2607199969 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.464010665518771 @@ 3 2 -124.188374941349906 @@ 3 3 -124.172583752510803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2944 % Double Excitation Contribution (+/-): 0.1115 % / 0.5940 % ||T1||/||T2|| : 11.8629 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 | | 0.890287 | | 3 1 | 2 5 | 126 | | 0.425095 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.024835 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.024263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199293 Printed all double excitations greater than 0.016800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1594 % Double Excitation Contribution (+/-): 0.3448 % / 1.4959 % ||T1||/||T2|| : 7.3027 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 | | 0.246522 | | 3 1 | 1 5 | 125 | | -0.421996 | | 3 1 | 2 5 | 126 | | 0.834053 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.031914 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.053683 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.040131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.198151 Printed all double excitations greater than 0.027134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0474 % Double Excitation Contribution (+/-): 2.1607 % / 6.7919 % ||T1||/||T2|| : 3.1890 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 | | 0.824892 | | 3 1 | 2 4 | 95 | | 0.355312 | | 3 1 | 2 5 | 126 | | -0.253503 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.121852 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.097999 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.109686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.190838 Printed all double excitations greater than 0.059842 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= 0.413824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122421 3.331236 2 0.398097 10.832765 3 0.414073 11.267512 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= 0.414073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122420 3.331231 2 0.398096 10.832753 3 0.414074 11.267523 Converged root to diff. -0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.172333739908893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2955 % Double Excitation Contribution (+/-): 0.1113 % / 0.5931 % ||T1||/||T2|| : 11.8724 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 | | 0.890264 | | 3 1 | 2 5 | 126 | | 0.425150 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.024825 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.024256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199294 Printed all double excitations greater than 0.016786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1621 % Double Excitation Contribution (+/-): 0.3441 % / 1.4939 % ||T1||/||T2|| : 7.3081 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 | | 0.247009 | | 3 1 | 1 5 | 125 | | -0.422039 | | 3 1 | 2 5 | 126 | | 0.833891 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.031861 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.053674 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.040134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.198154 Printed all double excitations greater than 0.027114 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2565 % Double Excitation Contribution (+/-): 2.0962 % / 6.6473 % ||T1||/||T2|| : 3.2306 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 | | 0.825496 | | 3 1 | 2 4 | 95 | | 0.355622 | | 3 1 | 2 5 | 126 | | -0.254441 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.119710 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.095794 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.107368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.191057 Printed all double excitations greater than 0.059139 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= 0.398096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122442 3.331810 2 0.398173 10.834849 Converged root to diff. -0.000077 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.188234228312979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2966 % Double Excitation Contribution (+/-): 0.1111 % / 0.5923 % ||T1||/||T2|| : 11.8813 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 | | 0.890241 | | 3 1 | 2 5 | 126 | | 0.425209 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.024815 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.024248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.016774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1685 % Double Excitation Contribution (+/-): 0.3425 % / 1.4890 % ||T1||/||T2|| : 7.3213 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 | | 0.247150 | | 3 1 | 1 5 | 125 | | -0.422127 | | 3 1 | 2 5 | 126 | | 0.833833 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.031718 | | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.053615 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.040103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198160 Printed all double excitations greater than 0.027066 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.122442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122792 3.341331 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.122792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122791 3.341326 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 -124.463616118646456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3160 % Double Excitation Contribution (+/-): 0.1074 % / 0.5766 % ||T1||/||T2|| : 12.0498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.889899 | | 3 1 | 2 5 | 126 | | 0.426046 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.024582 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.024071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199315 Printed all double excitations greater than 0.016541 ******************************************************************************* -------------------------- 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= 0.422747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3347515428 9.1090528471 2 0.3415004565 9.2927001309 3 0.3848642271 10.4726883512 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.251656067732711 @@ 4 2 -124.244907154028695 @@ 4 3 -124.201543383510142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.3709 % Double Excitation Contribution : 22.6291 % ||T1||/||T2|| : 1.8491 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 | | 0.570230 | | 2 3 | 2 1 | 113 | | 0.224474 | | 3 2 | 1 1 | 81 | | 0.570230 | | 3 2 | 2 1 | 82 | | 0.224474 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.269635 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.124465 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.124465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9245 Printed all single excitations greater than 0.175921 Printed all double excitations greater than 0.095140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3508 % Double Excitation Contribution : 12.6492 % ||T1||/||T2|| : 2.6279 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 | | -0.609397 | | 2 3 | 2 1 | 113 | | -0.238113 | | 3 2 | 1 1 | 81 | | 0.609397 | | 3 2 | 2 1 | 82 | | 0.238113 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.085772 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.085772 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.085772 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.085772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.186923 Printed all double excitations greater than 0.071131 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.9470 % Double Excitation Contribution : 81.0530 % ||T1||/||T2|| : 0.4835 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 | | 0.212628 | | 3 2 | 1 1 | 81 | | 0.212628 | | 4 1 | 1 5 | 65 | | -0.272165 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.729556 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.326632 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.326632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.087056 Printed all double excitations greater than 0.180059 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= 0.384864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335065 9.117590 2 0.341763 9.299845 3 0.385429 10.488058 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= 0.385429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335062 9.117495 2 0.341760 9.299768 3 0.385421 10.487834 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.200986805858776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.6187 % Double Excitation Contribution : 22.3813 % ||T1||/||T2|| : 1.8623 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 | | 0.571229 | | 2 3 | 2 1 | 113 | | 0.224707 | | 3 2 | 1 1 | 81 | | 0.571229 | | 3 2 | 2 1 | 82 | | 0.224707 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.267839 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.123713 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.123713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9252 Printed all single excitations greater than 0.176203 Printed all double excitations greater than 0.094618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4990 % Double Excitation Contribution : 12.5010 % ||T1||/||T2|| : 2.6456 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 | | -0.609970 | | 2 3 | 2 1 | 113 | | -0.238158 | | 3 2 | 1 1 | 81 | | 0.609970 | | 3 2 | 2 1 | 82 | | 0.238158 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.084876 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.084876 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.084876 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.084876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.187082 Printed all double excitations greater than 0.070713 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.9480 % Double Excitation Contribution : 81.0520 % ||T1||/||T2|| : 0.4835 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 | | 0.211965 | | 3 2 | 1 1 | 81 | | 0.211965 | | 4 1 | 1 5 | 65 | | -0.273377 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.729702 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.326882 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.326882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.087059 Printed all double excitations greater than 0.180058 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= 0.341760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335398 9.126642 2 0.342044 9.307493 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= 0.342044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335396 9.126598 2 0.342043 9.307457 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.244364840212469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.8918 % Double Excitation Contribution : 22.1082 % ||T1||/||T2|| : 1.8770 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 | | 0.572350 | | 2 3 | 2 1 | 113 | | 0.224925 | | 3 2 | 1 1 | 81 | | 0.572350 | | 3 2 | 2 1 | 82 | | 0.224925 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.265801 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.122866 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.122866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9258 Printed all single excitations greater than 0.176513 Printed all double excitations greater than 0.094039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6588 % Double Excitation Contribution : 12.3412 % ||T1||/||T2|| : 2.6651 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 | | -0.610603 | | 2 3 | 2 1 | 113 | | -0.238174 | | 3 2 | 1 1 | 81 | | 0.610603 | | 3 2 | 2 1 | 82 | | 0.238174 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.083922 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.083922 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.083922 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.083922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.187253 Printed all double excitations greater than 0.070260 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.335396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335446 9.127955 Converged root to diff. -0.000050 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.250961434809241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.9151 % Double Excitation Contribution : 22.0849 % ||T1||/||T2|| : 1.8783 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 | | 0.572441 | | 2 3 | 2 1 | 113 | | 0.224950 | | 3 2 | 1 1 | 81 | | 0.572441 | | 3 2 | 2 1 | 82 | | 0.224950 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.265733 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.122842 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.122842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9259 Printed all single excitations greater than 0.176539 Printed all double excitations greater than 0.093989 ******************************************************************************* -------------------------- 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= 0.412816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3312804625 9.0145999471 2 0.3341090237 9.0915690132 3 0.3653948766 9.9429003746 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.255127148043599 @@ 4 2 -124.252298586825916 @@ 4 3 -124.221012734006791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6092 % Double Excitation Contribution (+/-): 1.4588 % / 11.9320 % ||T1||/||T2|| : 2.5432 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 | | -0.606832 | | 2 3 | 2 1 | 113 | | -0.236933 | | 3 2 | 1 1 | 81 | | 0.606832 | | 3 2 | 2 1 | 82 | | 0.236933 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.236777 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.113634 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.113634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.186128 Printed all double excitations greater than 0.073187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6150 % Double Excitation Contribution (+/-): 1.1488 % / 3.2362 % ||T1||/||T2|| : 4.6696 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 | | 0.635584 | | 2 3 | 2 1 | 113 | | 0.247099 | | 3 2 | 1 1 | 81 | | 0.635584 | | 3 2 | 2 1 | 82 | | 0.247099 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.043277 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.043277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.195566 Printed all double excitations greater than 0.041881 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.6545 % Double Excitation Contribution (+/-): 2.2174 % / 40.1280 % ||T1||/||T2|| : 1.1668 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 | | -0.495417 | | 2 3 | 2 1 | 113 | | -0.190293 | | 3 2 | 1 1 | 81 | | 0.495417 | | 3 2 | 2 1 | 82 | | 0.190293 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.486615 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.230820 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.230820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.151861 Printed all double excitations greater than 0.130147 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= 0.365395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331748 9.027311 2 0.334366 9.098549 3 0.366231 9.965658 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= 0.366231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331743 9.027189 2 0.334372 9.098728 3 0.366215 9.965224 Converged root to diff. 0.000016 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.220192353119216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9930 % Double Excitation Contribution (+/-): 1.4294 % / 11.5776 % ||T1||/||T2|| : 2.5862 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 | | -0.608242 | | 2 3 | 2 1 | 113 | | -0.237276 | | 3 2 | 1 1 | 81 | | 0.608242 | | 3 2 | 2 1 | 82 | | 0.237276 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.232411 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.111607 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.111607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.186540 Printed all double excitations greater than 0.072130 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6808 % Double Excitation Contribution (+/-): 1.1336 % / 3.1857 % ||T1||/||T2|| : 4.7066 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 | | 0.635875 | | 2 3 | 2 1 | 113 | | 0.246995 | | 3 2 | 1 1 | 81 | | 0.635875 | | 3 2 | 2 1 | 82 | | 0.246995 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.042672 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.042672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.195633 Printed all double excitations greater than 0.041566 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.9878 % Double Excitation Contribution (+/-): 2.2049 % / 40.8074 % ||T1||/||T2|| : 1.1511 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 | | -0.492634 | | 2 3 | 2 1 | 113 | | -0.188908 | | 3 2 | 1 1 | 81 | | 0.492634 | | 3 2 | 2 1 | 82 | | 0.188908 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.491622 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.233321 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.233321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.150981 Printed all double excitations greater than 0.131167 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= 0.334372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332032 9.035061 2 0.334513 9.102559 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= 0.334513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332033 9.035084 2 0.334514 9.102589 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.251893617277986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2423 % Double Excitation Contribution (+/-): 1.4113 % / 11.3464 % ||T1||/||T2|| : 2.6150 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 | | -0.609166 | | 2 3 | 2 1 | 113 | | -0.237476 | | 3 2 | 1 1 | 81 | | 0.609166 | | 3 2 | 2 1 | 82 | | 0.237476 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.229511 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.110260 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.110260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.186807 Printed all double excitations greater than 0.071436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7210 % Double Excitation Contribution (+/-): 1.1247 % / 3.1543 % ||T1||/||T2|| : 4.7297 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 | | 0.636050 | | 2 3 | 2 1 | 113 | | 0.246944 | | 3 2 | 1 1 | 81 | | 0.636050 | | 3 2 | 2 1 | 82 | | 0.246944 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.042291 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.042291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.195674 Printed all double excitations greater than 0.041371 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.332033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332018 9.034683 Converged root to diff. 0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.254389123752375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2423 % Double Excitation Contribution (+/-): 1.4113 % / 11.3464 % ||T1||/||T2|| : 2.6150 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 | | -0.609166 | | 2 3 | 2 1 | 113 | | -0.237476 | | 3 2 | 1 1 | 81 | | 0.609166 | | 3 2 | 2 1 | 82 | | 0.237476 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.229511 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.110260 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.110260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.186807 Printed all double excitations greater than 0.071436 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.1308836486 Total MP2 energy: -124.5588540571 Total CC2 energy: -124.5669175706 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3322772 | 9.04172 | 72926.418 | 92.59 | | ^1A1 | 2 | 0.3336836 | 9.07999 | 73235.091 | 93.46 | | ^1A1 | 3 | 0.3656439 | 9.94968 | 80249.561 | 94.26 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2946414 | 8.01760 | 64666.303 | 99.30 | | ^3A1 | 2 | 0.3175881 | 8.64201 | 69702.540 | 97.48 | | ^3A1 | 3 | 0.3264110 | 8.88209 | 71638.924 | 97.25 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2219038 | 6.03831 | 48702.253 | 96.63 | | ^1B1 | 2 | 0.4083115 | 11.11072 | 89614.018 | 96.40 | | ^1B1 | 3 | 0.4488419 | 12.21361 | 98509.403 | 92.66 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1150672 | 3.13114 | 25254.334 | 99.64 | | ^3B1 | 2 | 0.3969658 | 10.80199 | 87123.932 | 98.98 | | ^3B1 | 3 | 0.4208048 | 11.45068 | 92355.988 | 97.70 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2219038 | 6.03831 | 48702.253 | 96.63 | | ^1B2 | 2 | 0.4083115 | 11.11072 | 89614.018 | 96.40 | | ^1B2 | 3 | 0.4488419 | 12.21361 | 98509.403 | 92.66 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1150672 | 3.13114 | 25254.334 | 99.64 | | ^3B2 | 2 | 0.3969658 | 10.80199 | 87123.932 | 98.98 | | ^3B2 | 3 | 0.4208048 | 11.45068 | 92355.988 | 97.70 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3322770 | 9.04172 | 72926.378 | 91.27 | | ^1A2 | 2 | 0.3332699 | 9.06874 | 73144.298 | 91.88 | | ^1A2 | 3 | 0.5347346 | 14.55087 | 117360.681 | 94.98 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3264123 | 8.88213 | 71639.210 | 97.25 | | ^3A2 | 2 | 0.3328290 | 9.05674 | 73047.515 | 97.01 | | ^3A2 | 3 | 0.5289798 | 14.39427 | 116097.656 | 99.33 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2346403589 2 ^1A1 -124.2332339397 3 ^1A1 -124.2012736618 1 ^3A1 -124.2722762130 2 ^3A1 -124.2493294287 3 ^3A1 -124.2405066117 1 ^1B1 -124.3450137785 2 ^1B1 -124.1586060583 3 ^1B1 -124.1180757027 1 ^3B1 -124.4518503573 2 ^3B1 -124.1699517237 3 ^3B1 -124.1461127240 1 ^1B2 -124.3450137785 2 ^1B2 -124.1586060583 3 ^1B2 -124.1180757027 1 ^3B2 -124.4518503573 2 ^3B2 -124.1699517237 3 ^3B2 -124.1461127240 1 ^1A2 -124.2346405407 2 ^1A2 -124.2336476219 3 ^1A2 -124.0321829563 1 ^3A2 -124.2405053078 2 ^3A2 -124.2340885987 3 ^3A2 -124.0379377250 Total SCF energy: -124.1308836486 Total RSTAR energy: -124.5669175706 Total CCSD energy: -124.5695546123 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3480069 | 9.46975 | 76378.681 | 94.60 | | ^1A1 | 2 | 0.3486390 | 9.48695 | 76517.414 | 89.45 | | ^1A1 | 3 | 0.3719477 | 10.12121 | 81633.086 | 91.90 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3012931 | 8.19860 | 66126.188 | 99.02 | | ^3A1 | 2 | 0.3322606 | 9.04127 | 72922.763 | 97.79 | | ^3A1 | 3 | 0.3441324 | 9.36432 | 75528.339 | 97.66 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2238579 | 6.09148 | 49131.132 | 94.52 | | ^1B1 | 2 | 0.4109701 | 11.18306 | 90197.503 | 92.47 | | ^1B1 | 3 | 0.4597017 | 12.50912 | 100892.860 | 89.99 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1213810 | 3.30295 | 26640.061 | 99.47 | | ^3B1 | 2 | 0.4038989 | 10.99065 | 88645.570 | 98.69 | | ^3B1 | 3 | 0.4299797 | 11.70034 | 94369.640 | 97.43 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2238579 | 6.09148 | 49131.132 | 94.52 | | ^1B2 | 2 | 0.4109701 | 11.18306 | 90197.503 | 92.47 | | ^1B2 | 3 | 0.4597017 | 12.50912 | 100892.860 | 89.99 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1213810 | 3.30295 | 26640.061 | 99.47 | | ^3B2 | 2 | 0.4038989 | 10.99065 | 88645.570 | 98.69 | | ^3B2 | 3 | 0.4299797 | 11.70034 | 94369.640 | 97.43 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3486408 | 9.48700 | 76517.800 | 87.16 | | ^1A2 | 2 | 0.3538192 | 9.62791 | 77654.335 | 93.11 | | ^1A2 | 3 | 0.4227466 | 11.50352 | 92782.151 | 21.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3441318 | 9.36430 | 75528.206 | 97.66 | | ^3A2 | 2 | 0.3470443 | 9.44356 | 76167.423 | 95.24 | | ^3A2 | 3 | 0.4128158 | 11.23329 | 90602.605 | 27.41 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2215477323 2 ^1A1 -124.2209156174 3 ^1A1 -124.1976068996 1 ^3A1 -124.2682615302 2 ^3A1 -124.2372940539 3 ^3A1 -124.2254221763 1 ^1B1 -124.3456967023 2 ^1B1 -124.1585845479 3 ^1B1 -124.1098529141 1 ^3B1 -124.4481735634 2 ^3B1 -124.1656556731 3 ^3B1 -124.1395748905 1 ^1B2 -124.3456967023 2 ^1B2 -124.1585845479 3 ^1B2 -124.1098529141 1 ^3B2 -124.4481735634 2 ^3B2 -124.1656556731 3 ^3B2 -124.1395748905 1 ^1A2 -124.2209138610 2 ^1A2 -124.2157354245 3 ^1A2 -124.1468080250 1 ^3A2 -124.2254227835 2 ^3A2 -124.2225102925 3 ^3A2 -124.1567387670 Total SCF energy: -124.1308836486 Total RSTAR energy: -124.5695546123 Total CC3 energy: -124.5864076106 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3354414 | 9.12782 | 73620.877 | 82.11 | | ^1A1 | 2 | 0.3366093 | 9.15960 | 73877.192 | 91.62 | | ^1A1 | 3 | 0.3639974 | 9.90487 | 79888.185 | 87.79 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2950573 | 8.02892 | 64757.587 | 98.63 | | ^3A1 | 2 | 0.3247193 | 8.83606 | 71267.655 | 96.03 | | ^3A1 | 3 | 0.3345153 | 9.10262 | 73417.619 | 95.72 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2220284 | 6.04170 | 48729.606 | 93.52 | | ^1B1 | 2 | 0.4031956 | 10.97151 | 88491.204 | 88.94 | | ^1B1 | 3 | 0.4425009 | 12.04106 | 97117.712 | 76.93 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1227915 | 3.34133 | 26949.617 | 99.32 | | ^3B1 | 2 | 0.3981734 | 10.83485 | 87388.955 | 98.17 | | ^3B1 | 3 | 0.4140739 | 11.26752 | 90878.709 | 91.26 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2220284 | 6.04170 | 48729.606 | 93.52 | | ^1B2 | 2 | 0.4031956 | 10.97151 | 88491.204 | 88.94 | | ^1B2 | 3 | 0.4425009 | 12.04106 | 97117.712 | 76.93 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1227915 | 3.34133 | 26949.617 | 99.32 | | ^3B2 | 2 | 0.3981734 | 10.83485 | 87388.955 | 98.17 | | ^3B2 | 3 | 0.4140739 | 11.26752 | 90878.709 | 91.26 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3354462 | 9.12795 | 73621.925 | 77.92 | | ^1A2 | 2 | 0.3420428 | 9.30746 | 75069.710 | 87.66 | | ^1A2 | 3 | 0.3854208 | 10.48783 | 84590.088 | 18.95 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3320185 | 9.03468 | 72869.634 | 87.24 | | ^3A2 | 2 | 0.3345140 | 9.10259 | 73417.335 | 95.72 | | ^3A2 | 3 | 0.3662153 | 9.96522 | 80374.958 | 56.99 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2509662124 2 ^1A1 -124.2497983522 3 ^1A1 -124.2224102559 1 ^3A1 -124.2913503291 2 ^3A1 -124.2616882806 3 ^3A1 -124.2518923210 1 ^1B1 -124.3643791875 2 ^1B1 -124.1832120137 3 ^1B1 -124.1439067494 1 ^3B1 -124.4636161186 2 ^3B1 -124.1882342283 3 ^3B1 -124.1723337399 1 ^1B2 -124.3643791875 2 ^1B2 -124.1832120137 3 ^1B2 -124.1439067494 1 ^3B2 -124.4636161186 2 ^3B2 -124.1882342283 3 ^3B2 -124.1723337399 1 ^1A2 -124.2509614348 2 ^1A2 -124.2443648402 3 ^1A2 -124.2009868059 1 ^3A2 -124.2543891238 2 ^3A2 -124.2518936173 3 ^3A2 -124.2201923531 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 102721.523 25790.384 Date and time (Linux) : Wed Jan 22 16:53:52 2020 Host name : nazare086.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 28 hours 32 minutes 9 seconds Total wall time used in DALTON: 7 hours 9 minutes 53 seconds Date and time (Linux) : Wed Jan 22 16:53:52 2020 Host name : nazare086.cluster