************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 13:25:08 2020 Host name : nazare073.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 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 0.12 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 4.20 seconds Total CPU time used in HERMIT: 4.50 seconds Total wall time used in HERMIT: 1.14 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 13:25:10 2020 Host name : nazare073.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.14 seconds WALL time used in FORMSUP is 1.95 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 : 2.278 2.237 .-----------------------------------. | --- 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 13:25:12 2020 Host name : nazare073.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 : 2.37 seconds Total wall time used in SIRIUS : 2.26 seconds Date and time (Linux) : Wed Jan 22 13:25:12 2020 Host name : nazare073.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3208 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7596 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster MP2 energy : -124.4916393765779361 Iter. 1: Coupled cluster CC2 energy : -124.4912685344902599 Iter. 2: Coupled cluster CC2 energy : -124.4967778264903444 Iter. 3: Coupled cluster CC2 energy : -124.4992906812995415 Iter. 4: Coupled cluster CC2 energy : -124.4993991595560630 Iter. 5: Coupled cluster CC2 energy : -124.4994150420938155 Iter. 6: Coupled cluster CC2 energy : -124.4994464042633808 Iter. 7: Coupled cluster CC2 energy : -124.4994513759354504 Iter. 8: Coupled cluster CC2 energy : -124.4994496872431426 Iter. 9: Coupled cluster CC2 energy : -124.4994495660121032 Iter. 10: Coupled cluster CC2 energy : -124.4994495511885901 Iter. 11: Coupled cluster CC2 energy : -124.4994495035959687 Iter. 12: Coupled cluster CC2 energy : -124.4994494931476083 Iter. 13: Coupled cluster CC2 energy : -124.4994494804148388 Iter. 14: Coupled cluster CC2 energy : -124.4994494736542805 CC2 energy converged to within 0.10D-07 is -124.499449473654 Final 2-norm of the CC vector function: 4.46978578D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1308836486 Total MP2 energy: -124.4916393766 Total CC2 energy: -124.4994494737 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.166 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3325900685 9.0502361375 2 0.3336164340 9.0781649630 3 0.3652811495 9.9398057043 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.166859405187978 @@ 1 2 -124.165833039703102 @@ 1 3 -124.134168324132673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6106 % Double Excitation Contribution : 7.3894 % ||T1||/||T2|| : 3.5402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.633019 | | 2 2 | 2 1 | 167 | | 0.236872 | | 3 3 | 1 1 | 197 | | -0.632641 | | 3 3 | 2 1 | 198 | | -0.236739 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.082139 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.061937 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.082089 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.061900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.192469 Printed all double excitations greater than 0.054367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5489 % Double Excitation Contribution : 6.4511 % ||T1||/||T2|| : 3.8081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.477008 | | 1 1 | 2 3 | 112 | | 0.432253 | | 1 1 | 3 3 | 113 | | 0.200850 | | 2 2 | 1 1 | 166 | | -0.449676 | | 3 3 | 1 1 | 197 | | -0.449868 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.059325 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.099598 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.059349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.193441 Printed all double excitations greater than 0.050798 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3116 % Double Excitation Contribution : 5.6884 % ||T1||/||T2|| : 4.0718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.775546 | | 2 2 | 1 1 | 166 | | 0.361841 | | 3 3 | 1 1 | 197 | | 0.361859 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.057988 | | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.049811 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.083632 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.049812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.194228 Printed all double excitations greater than 0.047701 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.166 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2942285196 8.0063652935 2 0.3178752740 8.6498262124 3 0.3267176671 8.8904399674 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.205220954010926 @@ 1 2 -124.181574199628301 @@ 1 3 -124.172731806563874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3043 % Double Excitation Contribution (+/-): 0.2066 % / 0.4891 % ||T1||/||T2|| : 11.9474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.681003 | | 1 1 | 2 3 | 112 | | 0.506475 | | 1 1 | 3 3 | 113 | | 0.458086 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.018578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.199303 Printed all double excitations greater than 0.016682 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4873 % Double Excitation Contribution (+/-): 1.2446 % / 1.2681 % ||T1||/||T2|| : 6.2288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.638331 | | 2 2 | 2 1 | 167 | | 0.239929 | | 3 3 | 1 1 | 197 | | 0.638416 | | 3 3 | 2 1 | 198 | | 0.239946 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.061254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.197471 Printed all double excitations greater than 0.031703 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2580 % Double Excitation Contribution (+/-): 0.7910 % / 1.9509 % ||T1||/||T2|| : 5.9557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.647103 | | 2 2 | 2 1 | 167 | | 0.240025 | | 3 3 | 1 1 | 197 | | -0.647026 | | 3 3 | 2 1 | 198 | | -0.239981 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.069604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.197239 Printed all double excitations greater than 0.033118 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2229126860 6.0657627445 2 0.4080934043 11.1047864173 3 0.4493375499 12.2270967113 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.276536787637028 @@ 2 2 -124.091356069376715 @@ 2 3 -124.050111923717012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6264 % Double Excitation Contribution : 3.3736 % ||T1||/||T2|| : 5.3519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.912881 | | 2 1 | 2 3 | 64 | | 0.305975 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.038383 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.052073 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.041706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.196598 Printed all double excitations greater than 0.036734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3904 % Double Excitation Contribution : 3.6096 % ||T1||/||T2|| : 5.1676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.341721 | | 2 1 | 2 3 | 64 | | 0.889064 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.087287 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.050606 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.045986 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.044892 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.039860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.196357 Printed all double excitations greater than 0.037998 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6668 % Double Excitation Contribution : 7.3332 % ||T1||/||T2|| : 3.5548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.510764 | | 1 2 | 2 1 | 95 | | 0.321144 | | 2 1 | 1 2 | 32 | | 0.670207 | | 2 1 | 2 2 | 33 | | 0.232047 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.060350 | | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.064767 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.061834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.192527 Printed all double excitations greater than 0.054160 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1153582461 3.1390575558 2 0.3965745271 10.7913418248 3 0.4211654566 11.4604950561 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.384091227576093 @@ 2 2 -124.102874946553754 @@ 2 3 -124.078284017033170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6451 % Double Excitation Contribution (+/-): 0.0833 % / 0.2716 % ||T1||/||T2|| : 16.7565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.889698 | | 2 1 | 2 3 | 64 | | 0.430267 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.013499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199645 Printed all double excitations greater than 0.011914 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0041 % Double Excitation Contribution (+/-): 0.2733 % / 0.7226 % ||T1||/||T2|| : 9.9705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.336449 | | 2 1 | 1 3 | 63 | | -0.417414 | | 2 1 | 2 3 | 64 | | 0.808448 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.021644 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.030724 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.020517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.199002 Printed all double excitations greater than 0.019959 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6842 % Double Excitation Contribution (+/-): 0.6525 % / 1.6633 % ||T1||/||T2|| : 6.4947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.815055 | | 2 1 | 2 2 | 33 | | 0.354743 | | 2 1 | 2 3 | 64 | | -0.339021 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | -0.032561 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.034671 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.034893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.197671 Printed all double excitations greater than 0.030436 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no.110 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2229126860 6.0657627445 2 0.4080934043 11.1047864173 3 0.4493375499 12.2270967113 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.276536787637042 @@ 3 2 -124.091356069376729 @@ 3 3 -124.050111923717012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6264 % Double Excitation Contribution : 3.3736 % ||T1||/||T2|| : 5.3519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.912881 | | 3 1 | 2 3 | 64 | | 0.305975 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.041706 | | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.038383 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.052073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.196598 Printed all double excitations greater than 0.036734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3904 % Double Excitation Contribution : 3.6096 % ||T1||/||T2|| : 5.1676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.341721 | | 3 1 | 2 3 | 64 | | 0.889064 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.087287 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.050606 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.045986 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.044892 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.039860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.196357 Printed all double excitations greater than 0.037998 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6668 % Double Excitation Contribution : 7.3332 % ||T1||/||T2|| : 3.5548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.510764 | | 1 3 | 2 1 | 111 | | 0.321144 | | 3 1 | 1 2 | 32 | | 0.670207 | | 3 1 | 2 2 | 33 | | 0.232047 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.061834 | | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.064767 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.060350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.192527 Printed all double excitations greater than 0.054160 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no.110 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1153582461 3.1390575558 2 0.3965745271 10.7913418248 3 0.4211654566 11.4604950561 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.384091227576107 @@ 3 2 -124.102874946553754 @@ 3 3 -124.078284017033184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6451 % Double Excitation Contribution (+/-): 0.0833 % / 0.2716 % ||T1||/||T2|| : 16.7565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.889698 | | 3 1 | 2 3 | 64 | | 0.430267 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.013499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199645 Printed all double excitations greater than 0.011914 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0041 % Double Excitation Contribution (+/-): 0.2733 % / 0.7226 % ||T1||/||T2|| : 9.9705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.336449 | | 3 1 | 1 3 | 63 | | -0.417414 | | 3 1 | 2 3 | 64 | | 0.808448 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.020517 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.021644 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.030724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.199002 Printed all double excitations greater than 0.019959 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6842 % Double Excitation Contribution (+/-): 0.6525 % / 1.6633 % ||T1||/||T2|| : 6.4947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.815055 | | 3 1 | 2 2 | 33 | | 0.354743 | | 3 1 | 2 3 | 64 | | -0.339021 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.034893 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.034671 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | 0.032561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.197671 Printed all double excitations greater than 0.030436 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 33 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3325896307 9.0502242253 2 0.3335910814 9.0774750837 3 0.5339000309 14.5281588695 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.166859842953301 @@ 4 2 -124.165858392303377 @@ 4 3 -123.965549442790888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2866 % Double Excitation Contribution : 8.7134 % ||T1||/||T2|| : 3.2367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.628290 | | 2 3 | 2 1 | 81 | | 0.235109 | | 3 2 | 1 1 | 49 | | 0.628290 | | 3 2 | 2 1 | 50 | | 0.235109 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.085000 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.078050 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.078050 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.085000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.191088 Printed all double excitations greater than 0.059037 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8899 % Double Excitation Contribution : 8.1101 % ||T1||/||T2|| : 3.3661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.630532 | | 2 3 | 2 1 | 81 | | 0.234530 | | 3 2 | 1 1 | 49 | | -0.630532 | | 3 2 | 2 1 | 50 | | -0.234530 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.075135 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.075135 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.075135 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.075135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.191718 Printed all double excitations greater than 0.056956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0042 % Double Excitation Contribution : 4.9958 % ||T1||/||T2|| : 4.3608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.959023 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.135160 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.071624 | | 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.054853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.194940 Printed all double excitations greater than 0.044703 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 33 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3267181545 8.8904532296 2 0.3331510535 9.0655013155 3 0.5280975551 14.3702654710 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.172731319184507 @@ 4 2 -124.166298420199411 @@ 4 3 -123.971351918597634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2580 % Double Excitation Contribution (+/-): 0.7910 % / 1.9509 % ||T1||/||T2|| : 5.9557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.647063 | | 2 3 | 2 1 | 81 | | 0.240018 | | 3 2 | 1 1 | 49 | | 0.647063 | | 3 2 | 2 1 | 50 | | 0.240018 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.036591 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.036591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197239 Printed all double excitations greater than 0.033118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0166 % Double Excitation Contribution (+/-): 0.8199 % / 2.1635 % ||T1||/||T2|| : 5.7025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.648267 | | 2 3 | 2 1 | 81 | | 0.239833 | | 3 2 | 1 1 | 49 | | -0.648267 | | 3 2 | 2 1 | 50 | | -0.239833 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.042185 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.035005 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.035005 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.042185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.196994 Printed all double excitations greater than 0.034545 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3305 % Double Excitation Contribution (+/-): 0.1430 % / 0.5265 % ||T1||/||T2|| : 12.1805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.989545 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.027642 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.020220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.199329 Printed all double excitations greater than 0.016365 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -124.4994494736542805 Iter. 1: Coupled cluster CCSD energy : -124.4878382883825623 Iter. 2: Coupled cluster CCSD energy : -124.4966105638247598 Iter. 3: Coupled cluster CCSD energy : -124.5008929251502678 Iter. 4: Coupled cluster CCSD energy : -124.5002189556852414 Iter. 5: Coupled cluster CCSD energy : -124.5002918752594212 Iter. 6: Coupled cluster CCSD energy : -124.5002415239813445 Iter. 7: Coupled cluster CCSD energy : -124.5002285295827278 Iter. 8: Coupled cluster CCSD energy : -124.5002257082992685 Iter. 9: Coupled cluster CCSD energy : -124.5002259094209052 Iter. 10: Coupled cluster CCSD energy : -124.5002249763516886 Iter. 11: Coupled cluster CCSD energy : -124.5002249579676885 Iter. 12: Coupled cluster CCSD energy : -124.5002249122473472 Iter. 13: Coupled cluster CCSD energy : -124.5002249226657369 Iter. 14: Coupled cluster CCSD energy : -124.5002249109930972 Iter. 15: Coupled cluster CCSD energy : -124.5002249093610374 CCSD energy converged to within 0.10D-07 is -124.500224909361 Final 2-norm of the CC vector function: 6.35724652D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1308836486 Total RSTAR energy: -124.4994494737 Total CCSD energy: -124.5002249094 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3476750024 9.4607180700 2 0.3483455188 9.4789637507 3 0.3711043535 10.0982631450 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.152549906977953 @@ 1 2 -124.151879390529899 @@ 1 3 -124.129120555862499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5269 % Double Excitation Contribution : 5.4731 % ||T1||/||T2|| : 4.1559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.561763 | | 1 1 | 2 3 | 112 | | 0.651612 | | 1 1 | 3 3 | 113 | | 0.224964 | | 2 2 | 1 1 | 166 | | -0.244275 | | 3 3 | 1 1 | 197 | | -0.244275 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.050843 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.056646 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.052356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.194450 Printed all double excitations greater than 0.046789 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9591 % Double Excitation Contribution : 11.0409 % ||T1||/||T2|| : 2.8385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.616736 | | 2 2 | 2 1 | 167 | | 0.230284 | | 3 3 | 1 1 | 197 | | -0.616736 | | 3 3 | 2 1 | 198 | | -0.230284 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.103170 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.097344 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.103170 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.097344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.188636 Printed all double excitations greater than 0.066456 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5793 % Double Excitation Contribution : 8.4207 % ||T1||/||T2|| : 3.2978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.670033 | | 1 1 | 2 3 | 112 | | 0.618772 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.066021 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.066196 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.114594 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.114594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9310 Printed all single excitations greater than 0.191394 Printed all double excitations greater than 0.058037 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3012200750 8.1966151919 2 0.3323258927 9.0430475496 3 0.3442005811 9.3661742571 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.199004834384155 @@ 1 2 -124.167899016647155 @@ 1 3 -124.156024328281347 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0064 % Double Excitation Contribution (+/-): 0.1955 % / 0.7982 % ||T1||/||T2|| : 9.9820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.674458 | | 1 1 | 2 3 | 112 | | 0.521083 | | 1 1 | 3 3 | 113 | | 0.461670 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.021926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.199004 Printed all double excitations greater than 0.019936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7698 % Double Excitation Contribution (+/-): 0.8868 % / 1.3435 % ||T1||/||T2|| : 6.6211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.638577 | | 2 2 | 2 1 | 167 | | 0.239413 | | 3 3 | 1 1 | 197 | | 0.638577 | | 3 3 | 2 1 | 198 | | 0.239413 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.037590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.197757 Printed all double excitations greater than 0.029868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6400 % Double Excitation Contribution (+/-): 0.6402 % / 1.7198 % ||T1||/||T2|| : 6.4321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.646165 | | 2 2 | 2 1 | 167 | | 0.239284 | | 3 3 | 1 1 | 197 | | -0.646165 | | 3 3 | 2 1 | 198 | | -0.239284 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.045341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.197626 Printed all double excitations greater than 0.030725 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2249426243 6.1210001745 2 0.4107892317 11.1781436122 3 0.4597942163 12.5116370765 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.275282285080337 @@ 2 2 -124.089435677694013 @@ 2 3 -124.040430693089377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4003 % Double Excitation Contribution : 5.5997 % ||T1||/||T2|| : 4.1059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.901507 | | 2 1 | 2 3 | 64 | | 0.309763 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.059188 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.097010 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.052925 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.052925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.194320 Printed all double excitations greater than 0.047327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2553 % Double Excitation Contribution : 7.7447 % ||T1||/||T2|| : 3.4514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.335238 | | 2 1 | 2 3 | 64 | | 0.867151 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.140765 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.112538 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.081321 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.072061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.192099 Printed all double excitations greater than 0.055659 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7429 % Double Excitation Contribution : 10.2571 % ||T1||/||T2|| : 2.9579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.400914 | | 1 2 | 2 1 | 95 | | 0.294420 | | 2 1 | 1 2 | 32 | | 0.720290 | | 2 1 | 2 2 | 33 | | 0.254820 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.078380 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.068052 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.079387 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.095963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9260 Printed all single excitations greater than 0.189465 Printed all double excitations greater than 0.064053 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1222582414 3.3268159806 2 0.4036668642 10.9843341349 3 0.4301096608 11.7038792326 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.377966667923687 @@ 2 2 -124.096558045148015 @@ 2 3 -124.070115248556675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4611 % Double Excitation Contribution (+/-): 0.0781 % / 0.4608 % ||T1||/||T2|| : 13.5856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.888889 | | 2 1 | 2 3 | 64 | | 0.429612 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.022460 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.021933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199460 Printed all double excitations greater than 0.014682 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6777 % Double Excitation Contribution (+/-): 0.2207 % / 1.1016 % ||T1||/||T2|| : 8.6386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.265479 | | 2 1 | 1 3 | 63 | | -0.427554 | | 2 1 | 2 3 | 64 | | 0.828857 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.048950 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.037130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198673 Printed all double excitations greater than 0.022998 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3744 % Double Excitation Contribution (+/-): 0.4881 % / 2.1375 % ||T1||/||T2|| : 6.0899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.837800 | | 2 1 | 2 2 | 33 | | 0.359770 | | 2 1 | 2 3 | 64 | | -0.266182 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.034881 | | 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.033509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.197357 Printed all double excitations greater than 0.032407 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2249426243 6.1210001745 2 0.4107892317 11.1781436122 3 0.4597942163 12.5116370765 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.275282285080351 @@ 3 2 -124.089435677693629 @@ 3 3 -124.040430693089377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4003 % Double Excitation Contribution : 5.5997 % ||T1||/||T2|| : 4.1059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.901507 | | 3 1 | 2 3 | 64 | | 0.309763 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.059188 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.097010 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.052925 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.052925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.194320 Printed all double excitations greater than 0.047327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2553 % Double Excitation Contribution : 7.7447 % ||T1||/||T2|| : 3.4514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.335238 | | 3 1 | 2 3 | 64 | | 0.867151 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.140765 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.112538 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.081321 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.072061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.192099 Printed all double excitations greater than 0.055659 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7429 % Double Excitation Contribution : 10.2571 % ||T1||/||T2|| : 2.9579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.400914 | | 1 3 | 2 1 | 111 | | 0.294420 | | 3 1 | 1 2 | 32 | | 0.720290 | | 3 1 | 2 2 | 33 | | 0.254820 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.078380 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.068052 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.079387 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.095963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9260 Printed all single excitations greater than 0.189465 Printed all double excitations greater than 0.064053 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1222582414 3.3268159806 2 0.4036668642 10.9843341349 3 0.4301096608 11.7038792326 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.377966667923701 @@ 3 2 -124.096558045147674 @@ 3 3 -124.070115248556647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4611 % Double Excitation Contribution (+/-): 0.0781 % / 0.4608 % ||T1||/||T2|| : 13.5856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.888889 | | 3 1 | 2 3 | 64 | | 0.429612 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.022460 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.021933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199460 Printed all double excitations greater than 0.014682 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6777 % Double Excitation Contribution (+/-): 0.2207 % / 1.1016 % ||T1||/||T2|| : 8.6386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.265479 | | 3 1 | 1 3 | 63 | | -0.427554 | | 3 1 | 2 3 | 64 | | 0.828857 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.048950 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.037130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198673 Printed all double excitations greater than 0.022998 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3744 % Double Excitation Contribution (+/-): 0.4881 % / 2.1375 % ||T1||/||T2|| : 6.0899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.837800 | | 3 1 | 2 2 | 33 | | 0.359770 | | 3 1 | 2 3 | 64 | | -0.266182 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.034881 | | 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.033509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.197357 Printed all double excitations greater than 0.032407 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3483471093 9.4790070308 2 0.3538767114 9.6294751560 3 0.4195790514 11.4173267730 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.151877800016564 @@ 4 2 -124.146348197994556 @@ 4 3 -124.080645858000750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4798 % Double Excitation Contribution : 13.5202 % ||T1||/||T2|| : 2.5291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.608086 | | 2 3 | 2 1 | 81 | | 0.227028 | | 3 2 | 1 1 | 49 | | 0.608086 | | 3 2 | 2 1 | 50 | | 0.227028 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.203443 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.095964 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.095964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.185989 Printed all double excitations greater than 0.073540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0486 % Double Excitation Contribution : 6.9514 % ||T1||/||T2|| : 3.6586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.633265 | | 2 3 | 2 1 | 81 | | 0.234243 | | 3 2 | 1 1 | 49 | | -0.633265 | | 3 2 | 2 1 | 50 | | -0.234243 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 15 1 1 1 | 108 1 | 108 | 0.012299 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.024577 | | 4 2 2 1 | 9 1 1 3 | 102 63 | 10270 | -0.015354 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.012946 | | 1 2 3 1 | 43 1 1 1 | 152 1 | 152 | -0.012299 | | 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.024577 | | 1 2 3 1 | 41 1 1 3 | 150 63 | 10318 | 0.015354 | | 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.012946 | | 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.024577 | | 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.012946 | | 3 1 1 2 | 1 2 3 1 | 63 95 | 15479 | -0.015354 | | 3 1 1 2 | 1 4 1 1 | 1 97 | 15745 | 0.012299 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.024577 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.012946 | | 3 1 1 2 | 1 25 3 1 | 63 118 | 19251 | -0.015354 | | 3 1 1 2 | 1 31 1 1 | 1 124 | 20173 | 0.012299 | | 4 1 1 1 | 8 45 1 2 | 8 100 | 37794 | 0.010800 | | 4 1 1 1 | 9 45 1 2 | 9 100 | 37795 | 0.010606 | | 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | -0.018528 | | 4 1 1 1 | 16 45 1 2 | 16 100 | 37802 | -0.012363 | | 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | 0.033992 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.020717 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.045765 | | 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.016383 | | 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | -0.032510 | | 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.026533 | | 4 1 1 1 | 15 46 1 2 | 15 101 | 37911 | -0.010785 | | 4 1 1 1 | 3 46 2 2 | 19 101 | 37915 | -0.011775 | | 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | 0.026302 | | 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | 0.017208 | | 4 1 1 1 | 3 48 2 2 | 19 103 | 38135 | 0.016115 | | 4 1 1 1 | 12 52 2 2 | 28 107 | 38584 | -0.013181 | | 4 1 1 1 | 1 52 3 2 | 33 107 | 38589 | -0.011890 | | 4 1 1 1 | 5 54 1 3 | 5 164 | 44831 | -0.010800 | | 4 1 1 1 | 6 54 1 3 | 6 164 | 44832 | -0.010606 | | 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | 0.018528 | | 4 1 1 1 | 13 54 1 3 | 13 164 | 44839 | 0.012363 | | 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | -0.033992 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.020717 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.045765 | | 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.016383 | | 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | 0.032510 | | 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | -0.026533 | | 4 1 1 1 | 12 55 1 3 | 12 165 | 44948 | -0.010785 | | 4 1 1 1 | 16 55 1 3 | 16 165 | 44952 | 0.011775 | | 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.016383 | | 3 1 2 1 | 19 15 1 2 | 67 70 | 34553 | -0.010785 | | 3 1 2 1 | 15 45 1 2 | 63 100 | 37849 | -0.011767 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.032137 | | 3 1 2 1 | 18 45 1 2 | 66 100 | 37852 | 0.011708 | | 3 1 2 1 | 19 45 1 2 | 67 100 | 37853 | 0.012061 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | -0.032239 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.051220 | | 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | 0.018921 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | 0.034162 | | 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | 0.032423 | | 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | -0.021768 | | 3 1 2 1 | 23 46 1 2 | 71 101 | 37967 | -0.012517 | | 3 1 2 1 | 23 47 1 2 | 71 102 | 38077 | -0.014054 | | 3 1 2 1 | 28 47 1 2 | 76 102 | 38082 | -0.014143 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.019931 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | 0.012328 | | 3 1 2 1 | 12 54 1 3 | 60 164 | 44886 | 0.011767 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.032137 | | 3 1 2 1 | 15 54 1 3 | 63 164 | 44889 | -0.011708 | | 3 1 2 1 | 16 54 1 3 | 64 164 | 44890 | -0.012061 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.032239 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.051220 | | 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.019400 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | -0.028593 | | 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | -0.024349 | | 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | 0.018238 | | 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.016383 | | 2 1 3 1 | 19 15 1 2 | 98 70 | 34584 | 0.010785 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.051220 | | 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.019400 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | 0.028593 | | 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | 0.024349 | | 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | -0.018238 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.019452 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.051220 | | 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | -0.018921 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | -0.034162 | | 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | -0.032423 | | 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | 0.021768 | | 2 1 3 1 | 20 55 1 3 | 99 165 | 45035 | 0.012517 | | 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | -0.026302 | | 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | -0.017208 | | 4 2 1 2 | 16 2 1 1 | 16 167 | 45172 | -0.016115 | | 4 2 1 2 | 9 6 2 1 | 25 171 | 45621 | 0.013181 | | 4 2 1 2 | 14 6 2 1 | 30 171 | 45626 | 0.011890 | | 3 2 2 2 | 20 1 1 1 | 68 166 | 45114 | 0.014054 | | 3 2 2 2 | 25 1 1 1 | 73 166 | 45119 | 0.014143 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.019452 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.019931 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | -0.012328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.192923 Printed all double excitations greater than 0.010546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.1019 % Double Excitation Contribution : 78.8981 % ||T1||/||T2|| : 0.5172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.168175 | | 3 2 | 1 1 | 49 | | 0.168175 | | 4 1 | 1 3 | 33 | | -0.365785 | | 4 1 | 2 3 | 34 | | -0.097558 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.719929 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.328338 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.328338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.091874 Printed all double excitations greater than 0.177649 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3441999984 9.3661584008 2 0.3466539852 9.4329347798 3 0.4094946405 11.1429159958 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.156024910988904 @@ 4 2 -124.153570924139828 @@ 4 3 -124.090730268816571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6400 % Double Excitation Contribution (+/-): 0.6402 % / 1.7198 % ||T1||/||T2|| : 6.4321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.646170 | | 2 3 | 2 1 | 81 | | 0.239275 | | 3 2 | 1 1 | 49 | | 0.646170 | | 3 2 | 2 1 | 50 | | 0.239275 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 2 1 1 3 | 95 63 | (-) 10263 | 0.008107 | | 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | 0.011017 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.011940 | | 4 2 2 1 | 9 1 1 3 | 102 63 | (-) 10270 | 0.007558 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | 0.006338 | | 1 2 3 1 | 43 1 1 1 | 152 1 | (-) 152 | -0.006249 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | 0.012439 | | 1 2 3 1 | 41 1 1 3 | 150 63 | (-) 10318 | 0.007852 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | 0.006484 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | -0.012439 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | -0.006484 | | 3 1 1 2 | 1 2 3 1 | 63 95 | (-) 15479 | -0.007852 | | 3 1 1 2 | 1 4 1 1 | 1 97 | (-) 15745 | 0.006249 | | 3 1 1 2 | 1 18 3 1 | 63 111 | (-) 18103 | -0.008107 | | 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | -0.011017 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | 0.011940 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | 0.006338 | | 3 1 1 2 | 1 25 3 1 | 63 118 | (-) 19251 | 0.007558 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.009552 | | 4 1 1 1 | 16 45 1 2 | 16 100 | (-) 37802 | -0.006362 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | -0.015788 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | 0.017631 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.013538 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.010718 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.026954 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.023686 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | -0.008058 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.014475 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.016780 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.012192 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.013711 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | -0.010594 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.013589 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.011147 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | 0.009023 | | 4 1 1 1 | 3 48 2 2 | 19 103 | (-) 38135 | 0.008213 | | 4 1 1 1 | 12 52 2 2 | 28 107 | (-) 38584 | -0.006760 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | -0.009552 | | 4 1 1 1 | 13 54 1 3 | 13 164 | (-) 44839 | -0.006362 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | -0.015788 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | 0.017631 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.013538 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.010718 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.026954 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.023686 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | 0.008058 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.014475 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.016780 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.012192 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.013711 | | 3 1 2 1 | 15 45 1 2 | 63 100 | (-) 37849 | -0.006184 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.011581 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.016726 | | 3 1 2 1 | 18 45 1 2 | 66 100 | (-) 37852 | 0.006207 | | 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | 0.006239 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.012923 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.016701 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.025053 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.008923 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.017156 | | 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | 0.016785 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.011042 | | 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | -0.006468 | | 3 1 2 1 | 23 47 1 2 | 71 102 | (-) 38077 | -0.007389 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | -0.007372 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.009425 | | 3 1 2 1 | 12 54 1 3 | 60 164 | (-) 44886 | -0.006184 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.011581 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.016726 | | 3 1 2 1 | 15 54 1 3 | 63 164 | (-) 44889 | 0.006207 | | 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | 0.006239 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.012923 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.016701 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.020288 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.007950 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.013752 | | 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | 0.012231 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.008908 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.020288 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.007950 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.009532 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.013752 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | -0.009441 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | 0.012231 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | 0.007088 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.008908 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.008272 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.025053 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.008923 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.017156 | | 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | 0.016785 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.011042 | | 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | -0.006468 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.010594 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.013589 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.011147 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | 0.009023 | | 4 2 1 2 | 16 2 1 1 | 16 167 | (-) 45172 | 0.008213 | | 4 2 1 2 | 9 6 2 1 | 25 171 | (-) 45621 | -0.006760 | | 3 2 2 2 | 20 1 1 1 | 68 166 | (-) 45114 | -0.007389 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | -0.007372 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.008272 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.009532 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.009425 | | 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | 0.009441 | | 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | -0.007088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197626 Printed all double excitations greater than 0.006145 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9079 % Double Excitation Contribution (+/-): 0.6937 % / 4.3983 % ||T1||/||T2|| : 4.3172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.639322 | | 2 3 | 2 1 | 81 | | 0.237174 | | 3 2 | 1 1 | 49 | | -0.639322 | | 3 2 | 2 1 | 50 | | -0.237174 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.125744 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.061098 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.061098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.194841 Printed all double excitations greater than 0.045131 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.9178 % Double Excitation Contribution (+/-): 1.4810 % / 68.6012 % ||T1||/||T2|| : 0.6534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.360488 | | 2 3 | 2 1 | 81 | | 0.123550 | | 3 2 | 1 1 | 49 | | -0.360488 | | 3 2 | 2 1 | 50 | | -0.123550 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.659024 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.315341 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.315341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.109394 Printed all double excitations greater than 0.167430 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -124.5002249093610374 Iter. 1: Coupled cluster CC3 energy : -124.5160850649854893 Iter. 2: Coupled cluster CC3 energy : -124.5153178981880444 Iter. 3: Coupled cluster CC3 energy : -124.5160468306319927 Iter. 4: Coupled cluster CC3 energy : -124.5163667665650706 Iter. 5: Coupled cluster CC3 energy : -124.5163350099582118 Iter. 6: Coupled cluster CC3 energy : -124.5163203205360531 Iter. 7: Coupled cluster CC3 energy : -124.5163249999489778 Iter. 8: Coupled cluster CC3 energy : -124.5163236953234076 Iter. 9: Coupled cluster CC3 energy : -124.5163236128202442 Iter. 10: Coupled cluster CC3 energy : -124.5163236226230907 CC3 energy converged to within 0.10D-07 is -124.516323622623 Final 2-norm of the CC vector function: 2.36042212D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1308836486 Total RSTAR energy: -124.5002249094 Total CC3 energy: -124.5163236226 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.371104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3356904617 9.1346021296 2 0.3363734205 9.1531863819 3 0.3637268399 9.8975107868 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.180633160900371 @@ 1 2 -124.179950202171199 @@ 1 3 -124.152596782765599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0949 % Double Excitation Contribution : 17.9051 % ||T1||/||T2|| : 2.1413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.588193 | | 2 2 | 2 1 | 167 | | 0.229656 | | 3 3 | 1 1 | 197 | | -0.588193 | | 3 3 | 2 1 | 198 | | -0.229656 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.086619 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.086619 | | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.135946 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.125035 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.135946 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.125035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.181212 Printed all double excitations greater than 0.084629 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5610 % Double Excitation Contribution : 8.4390 % ||T1||/||T2|| : 3.2939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.605798 | | 1 1 | 2 3 | 112 | | 0.557977 | | 1 1 | 3 3 | 113 | | 0.209756 | | 2 2 | 1 1 | 166 | | -0.274553 | | 3 3 | 1 1 | 197 | | -0.274553 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.059811 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.073131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.191375 Printed all double excitations greater than 0.058100 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9168 % Double Excitation Contribution : 12.0832 % ||T1||/||T2|| : 2.6974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.525633 | | 1 1 | 2 3 | 112 | | 0.719093 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.078472 | | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.086248 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.142062 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.086248 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.142062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9245 Printed all single excitations greater than 0.187528 Printed all double excitations greater than 0.069522 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= 0.363727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335744 9.136072 2 0.336440 9.154989 3 0.363763 9.898503 Converged root to diff. -0.000036 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.152560320660456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1173 % Double Excitation Contribution : 17.8827 % ||T1||/||T2|| : 2.1429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.588283 | | 2 2 | 2 1 | 167 | | 0.229675 | | 3 3 | 1 1 | 197 | | -0.588283 | | 3 3 | 2 1 | 198 | | -0.229675 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.086463 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.086463 | | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.135903 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.125009 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.135903 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.125009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9385 Printed all single excitations greater than 0.181237 Printed all double excitations greater than 0.084576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5755 % Double Excitation Contribution : 8.4245 % ||T1||/||T2|| : 3.2970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.605514 | | 1 1 | 2 3 | 112 | | 0.558376 | | 1 1 | 3 3 | 113 | | 0.209801 | | 2 2 | 1 1 | 166 | | -0.274579 | | 3 3 | 1 1 | 197 | | -0.274579 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.059763 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.072903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.191390 Printed all double excitations greater than 0.058050 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9239 % Double Excitation Contribution : 12.0761 % ||T1||/||T2|| : 2.6983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.526092 | | 1 1 | 2 3 | 112 | | 0.718701 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.078414 | | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.086215 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.142029 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.086215 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.142029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9245 Printed all single excitations greater than 0.187536 Printed all double excitations greater than 0.069501 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= 0.336440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335953 9.141759 2 0.336686 9.161685 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= 0.336686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335953 9.141747 2 0.336684 9.161645 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.179639366615632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2567 % Double Excitation Contribution : 17.7433 % ||T1||/||T2|| : 2.1531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.588866 | | 2 2 | 2 1 | 167 | | 0.229739 | | 3 3 | 1 1 | 197 | | -0.588866 | | 3 3 | 2 1 | 198 | | -0.229739 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.085951 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.085951 | | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.135156 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.124389 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.135156 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.124389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.181391 Printed all double excitations greater than 0.084246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6402 % Double Excitation Contribution : 8.3598 % ||T1||/||T2|| : 3.3109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.605134 | | 1 1 | 2 3 | 112 | | 0.559859 | | 1 1 | 3 3 | 113 | | 0.209954 | | 2 2 | 1 1 | 166 | | -0.274164 | | 3 3 | 1 1 | 197 | | -0.274164 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.059689 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.071956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.191458 Printed all double excitations greater than 0.057827 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.335953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335954 9.141783 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.180369251209655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2567 % Double Excitation Contribution : 17.7433 % ||T1||/||T2|| : 2.1531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.588866 | | 2 2 | 2 1 | 167 | | 0.229739 | | 3 3 | 1 1 | 197 | | -0.588866 | | 3 3 | 2 1 | 198 | | -0.229739 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.085951 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.085951 | | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.135156 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.124389 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.135156 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.124389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.181391 Printed all double excitations greater than 0.084246 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.344201 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2948080253 8.0221344441 2 0.3250970046 8.8463394981 3 0.3349469881 9.1143711821 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.221515597343327 @@ 1 2 -124.191226618006993 @@ 1 3 -124.181376634560749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6143 % Double Excitation Contribution (+/-): 0.2916 % / 1.0941 % ||T1||/||T2|| : 8.4360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.680756 | | 1 1 | 2 3 | 112 | | 0.523220 | | 1 1 | 3 3 | 113 | | 0.449313 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | -0.009789 | | 1 1 1 1 | 8 1 2 2 | 63 56 | (-) 2009 | -0.008017 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | 0.006859 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | 0.006917 | | 1 1 1 1 | 5 1 3 2 | 115 56 | (+) 6611 | -0.010631 | | 1 1 1 1 | 5 1 3 2 | 115 56 | (-) 6611 | -0.004823 | | 1 1 1 1 | 7 1 3 2 | 117 56 | (+) 6842 | 0.005078 | | 1 1 1 1 | 8 1 3 2 | 118 56 | (+) 6959 | 0.004756 | | 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | -0.004998 | | 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | -0.005577 | | 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | 0.007747 | | 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | 0.005920 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | 0.006701 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | 0.006447 | | 1 1 1 1 | 5 2 3 2 | 115 57 | (+) 6612 | -0.006511 | | 1 1 1 1 | 8 2 3 2 | 118 57 | (+) 6960 | 0.005135 | | 1 1 1 1 | 1 3 3 2 | 111 58 | (-) 6163 | 0.005691 | | 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | 0.006717 | | 1 1 1 1 | 5 3 3 2 | 115 58 | (-) 6613 | -0.005274 | | 1 1 1 1 | 1 5 3 2 | 111 60 | (-) 6165 | -0.009073 | | 1 1 1 1 | 2 5 3 2 | 112 60 | (-) 6276 | -0.005334 | | 1 1 1 1 | 8 5 3 2 | 118 60 | (+) 6963 | -0.004894 | | 1 1 1 1 | 1 7 3 2 | 111 62 | (-) 6167 | 0.004947 | | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.023374 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.020922 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.011600 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.017209 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.010482 | | 1 1 1 1 | 11 1 3 3 | 121 111 | (-) 7371 | 0.008426 | | 1 1 1 1 | 14 1 3 3 | 124 111 | (-) 7737 | 0.005693 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.019269 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.008508 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.010605 | | 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.006036 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | 0.007991 | | 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | 0.006458 | | 1 1 1 1 | 13 5 3 3 | 123 115 | (-) 7618 | -0.005027 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.009136 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.012093 | | 2 1 2 1 | 2 1 1 2 | 167 56 | (-) 13917 | 0.006106 | | 2 1 2 1 | 3 1 1 2 | 168 56 | (-) 14084 | 0.004956 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.006866 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.010119 | | 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | 0.005033 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | 0.004721 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | 0.008055 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | 0.011321 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.014766 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (+) 13972 | 0.009671 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.014423 | | 2 1 2 1 | 4 1 1 3 | 169 111 | (+) 14307 | -0.005609 | | 2 1 2 1 | 4 1 1 3 | 169 111 | (-) 14307 | -0.007867 | | 2 1 2 1 | 5 1 1 3 | 170 111 | (-) 14476 | -0.004760 | | 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | 0.009672 | | 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.012194 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (+) 13973 | 0.006545 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | 0.010526 | | 2 1 2 1 | 4 2 1 3 | 169 112 | (-) 14308 | -0.005289 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.005349 | | 2 1 2 1 | 1 5 1 3 | 166 115 | (+) 13810 | -0.009350 | | 2 1 2 1 | 1 5 1 3 | 166 115 | (-) 13810 | -0.008658 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.009136 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.012093 | | 3 1 3 1 | 2 1 1 2 | 198 56 | (-) 19559 | 0.006106 | | 3 1 3 1 | 3 1 1 2 | 199 56 | (-) 19757 | 0.004956 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.006866 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.010119 | | 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | 0.005033 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | 0.004721 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | 0.008055 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | 0.011321 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.014766 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (+) 19614 | 0.009671 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.014423 | | 3 1 3 1 | 4 1 1 3 | 200 111 | (+) 20011 | -0.005609 | | 3 1 3 1 | 4 1 1 3 | 200 111 | (-) 20011 | -0.007867 | | 3 1 3 1 | 5 1 1 3 | 201 111 | (-) 20211 | -0.004760 | | 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | 0.009672 | | 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.012194 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (+) 19615 | 0.006545 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | 0.010526 | | 3 1 3 1 | 4 2 1 3 | 200 112 | (-) 20012 | -0.005289 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.005349 | | 3 1 3 1 | 1 5 1 3 | 197 115 | (+) 19421 | -0.009350 | | 3 1 3 1 | 1 5 1 3 | 197 115 | (-) 19421 | -0.008658 | | 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | -0.012419 | | 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | -0.007087 | | 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | -0.008719 | | 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | -0.005266 | | 2 2 1 1 | 2 1 3 3 | 64 63 | (-) 27957 | 0.006357 | | 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | -0.013864 | | 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | 0.006983 | | 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | -0.007544 | | 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.014498 | | 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.010750 | | 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | -0.008174 | | 1 2 2 1 | 5 1 1 3 | 98 63 | (-) 30694 | 0.004813 | | 1 2 2 1 | 1 2 1 3 | 94 64 | (-) 30313 | -0.006671 | | 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | -0.005570 | | 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | -0.012419 | | 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | -0.007087 | | 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | -0.008719 | | 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | -0.005266 | | 3 3 1 1 | 2 1 3 3 | 64 63 | (-) 41487 | 0.006357 | | 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | -0.013864 | | 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | 0.006983 | | 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | -0.007544 | | 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.014498 | | 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.010750 | | 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | -0.008174 | | 1 3 3 1 | 5 1 1 3 | 114 63 | (-) 45912 | 0.004813 | | 1 3 3 1 | 1 2 1 3 | 110 64 | (-) 45467 | -0.006671 | | 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | -0.005570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198609 Printed all double excitations greater than 0.004709 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0063 % Double Excitation Contribution (+/-): 1.8731 % / 2.1206 % ||T1||/||T2|| : 4.9030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.628876 | | 2 2 | 2 1 | 167 | | 0.244649 | | 3 3 | 1 1 | 197 | | 0.628876 | | 3 3 | 2 1 | 198 | | 0.244649 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.070152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.195966 Printed all double excitations greater than 0.039969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7074 % Double Excitation Contribution (+/-): 1.1284 % / 3.1642 % ||T1||/||T2|| : 4.7219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.636686 | | 2 2 | 2 1 | 167 | | 0.245466 | | 3 3 | 1 1 | 197 | | -0.636686 | | 3 3 | 2 1 | 198 | | -0.245466 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.079602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.195660 Printed all double excitations greater than 0.041437 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= 0.334947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294855 8.023401 2 0.325127 8.847161 3 0.334989 9.115503 Converged root to diff. -0.000042 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.181335041616208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6155 % Double Excitation Contribution (+/-): 0.2913 % / 1.0932 % ||T1||/||T2|| : 8.4397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.680754 | | 1 1 | 2 3 | 112 | | 0.523224 | | 1 1 | 3 3 | 113 | | 0.449322 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | -0.009785 | | 1 1 1 1 | 8 1 2 2 | 63 56 | (-) 2009 | -0.008015 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | 0.006859 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | 0.006914 | | 1 1 1 1 | 5 1 3 2 | 115 56 | (+) 6611 | -0.010627 | | 1 1 1 1 | 5 1 3 2 | 115 56 | (-) 6611 | -0.004822 | | 1 1 1 1 | 7 1 3 2 | 117 56 | (+) 6842 | 0.005076 | | 1 1 1 1 | 8 1 3 2 | 118 56 | (+) 6959 | 0.004755 | | 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | -0.004995 | | 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | -0.005575 | | 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | 0.007749 | | 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | 0.005918 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | 0.006697 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | 0.006446 | | 1 1 1 1 | 5 2 3 2 | 115 57 | (+) 6612 | -0.006507 | | 1 1 1 1 | 8 2 3 2 | 118 57 | (+) 6960 | 0.005132 | | 1 1 1 1 | 1 3 3 2 | 111 58 | (-) 6163 | 0.005689 | | 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | 0.006718 | | 1 1 1 1 | 5 3 3 2 | 115 58 | (-) 6613 | -0.005278 | | 1 1 1 1 | 1 5 3 2 | 111 60 | (-) 6165 | -0.009069 | | 1 1 1 1 | 2 5 3 2 | 112 60 | (-) 6276 | -0.005334 | | 1 1 1 1 | 8 5 3 2 | 118 60 | (+) 6963 | -0.004892 | | 1 1 1 1 | 1 7 3 2 | 111 62 | (-) 6167 | 0.004944 | | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.023367 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.020919 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.011600 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.017206 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.010478 | | 1 1 1 1 | 11 1 3 3 | 121 111 | (-) 7371 | 0.008426 | | 1 1 1 1 | 14 1 3 3 | 124 111 | (-) 7737 | 0.005692 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.019270 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.008506 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.010605 | | 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.006035 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | 0.007988 | | 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | 0.006458 | | 1 1 1 1 | 13 5 3 3 | 123 115 | (-) 7618 | -0.005025 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.009122 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.012077 | | 2 1 2 1 | 2 1 1 2 | 167 56 | (-) 13917 | 0.006099 | | 2 1 2 1 | 3 1 1 2 | 168 56 | (-) 14084 | 0.004952 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.006856 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.010106 | | 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | 0.005028 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | 0.004715 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | 0.008046 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | 0.011315 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.014754 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (+) 13972 | 0.009665 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.014411 | | 2 1 2 1 | 4 1 1 3 | 169 111 | (+) 14307 | -0.005606 | | 2 1 2 1 | 4 1 1 3 | 169 111 | (-) 14307 | -0.007862 | | 2 1 2 1 | 5 1 1 3 | 170 111 | (-) 14476 | -0.004758 | | 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | 0.009667 | | 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.012185 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (+) 13973 | 0.006541 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | 0.010518 | | 2 1 2 1 | 4 2 1 3 | 169 112 | (-) 14308 | -0.005286 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.005347 | | 2 1 2 1 | 1 5 1 3 | 166 115 | (+) 13810 | -0.009347 | | 2 1 2 1 | 1 5 1 3 | 166 115 | (-) 13810 | -0.008652 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.009122 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.012077 | | 3 1 3 1 | 2 1 1 2 | 198 56 | (-) 19559 | 0.006099 | | 3 1 3 1 | 3 1 1 2 | 199 56 | (-) 19757 | 0.004952 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.006856 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.010106 | | 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | 0.005028 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | 0.004715 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | 0.008046 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | 0.011315 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.014754 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (+) 19614 | 0.009665 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.014411 | | 3 1 3 1 | 4 1 1 3 | 200 111 | (+) 20011 | -0.005606 | | 3 1 3 1 | 4 1 1 3 | 200 111 | (-) 20011 | -0.007862 | | 3 1 3 1 | 5 1 1 3 | 201 111 | (-) 20211 | -0.004758 | | 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | 0.009667 | | 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.012185 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (+) 19615 | 0.006541 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | 0.010518 | | 3 1 3 1 | 4 2 1 3 | 200 112 | (-) 20012 | -0.005286 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.005347 | | 3 1 3 1 | 1 5 1 3 | 197 115 | (+) 19421 | -0.009347 | | 3 1 3 1 | 1 5 1 3 | 197 115 | (-) 19421 | -0.008652 | | 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | -0.012406 | | 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | -0.007085 | | 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | -0.008715 | | 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | -0.005264 | | 2 2 1 1 | 2 1 3 3 | 64 63 | (-) 27957 | 0.006361 | | 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | -0.013864 | | 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | 0.006982 | | 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | -0.007545 | | 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.014489 | | 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.010744 | | 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | -0.008170 | | 1 2 2 1 | 5 1 1 3 | 98 63 | (-) 30694 | 0.004811 | | 1 2 2 1 | 1 2 1 3 | 94 64 | (-) 30313 | -0.006670 | | 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | -0.005568 | | 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | -0.012406 | | 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | -0.007085 | | 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | -0.008715 | | 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | -0.005264 | | 3 3 1 1 | 2 1 3 3 | 64 63 | (-) 41487 | 0.006361 | | 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | -0.013864 | | 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | 0.006982 | | 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | -0.007545 | | 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.014489 | | 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.010744 | | 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | -0.008170 | | 1 3 3 1 | 5 1 1 3 | 114 63 | (-) 45912 | 0.004811 | | 1 3 3 1 | 1 2 1 3 | 110 64 | (-) 45467 | -0.006670 | | 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | -0.005568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198611 Printed all double excitations greater than 0.004707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0166 % Double Excitation Contribution (+/-): 1.8662 % / 2.1172 % ||T1||/||T2|| : 4.9096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.628917 | | 2 2 | 2 1 | 167 | | 0.244653 | | 3 3 | 1 1 | 197 | | 0.628917 | | 3 3 | 2 1 | 198 | | 0.244653 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.069927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.195976 Printed all double excitations greater than 0.039917 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7187 % Double Excitation Contribution (+/-): 1.1256 % / 3.1557 % ||T1||/||T2|| : 4.7284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.636733 | | 2 2 | 2 1 | 167 | | 0.245458 | | 3 3 | 1 1 | 197 | | -0.636733 | | 3 3 | 2 1 | 198 | | -0.245458 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.079374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.195672 Printed all double excitations greater than 0.041383 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= 0.325127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294887 8.024274 2 0.325163 8.848147 Converged root to diff. -0.000036 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.191160185008670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6155 % Double Excitation Contribution (+/-): 0.2913 % / 1.0932 % ||T1||/||T2|| : 8.4397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.680750 | | 1 1 | 2 3 | 112 | | 0.523226 | | 1 1 | 3 3 | 113 | | 0.449321 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | -0.009785 | | 1 1 1 1 | 8 1 2 2 | 63 56 | (-) 2009 | -0.008015 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | 0.006859 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | 0.006914 | | 1 1 1 1 | 5 1 3 2 | 115 56 | (+) 6611 | -0.010627 | | 1 1 1 1 | 5 1 3 2 | 115 56 | (-) 6611 | -0.004822 | | 1 1 1 1 | 7 1 3 2 | 117 56 | (+) 6842 | 0.005076 | | 1 1 1 1 | 8 1 3 2 | 118 56 | (+) 6959 | 0.004756 | | 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | -0.004995 | | 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | -0.005575 | | 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | 0.007749 | | 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | 0.005918 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | 0.006697 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | 0.006446 | | 1 1 1 1 | 5 2 3 2 | 115 57 | (+) 6612 | -0.006507 | | 1 1 1 1 | 8 2 3 2 | 118 57 | (+) 6960 | 0.005132 | | 1 1 1 1 | 1 3 3 2 | 111 58 | (-) 6163 | 0.005689 | | 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | 0.006718 | | 1 1 1 1 | 5 3 3 2 | 115 58 | (-) 6613 | -0.005278 | | 1 1 1 1 | 1 5 3 2 | 111 60 | (-) 6165 | -0.009069 | | 1 1 1 1 | 2 5 3 2 | 112 60 | (-) 6276 | -0.005334 | | 1 1 1 1 | 8 5 3 2 | 118 60 | (+) 6963 | -0.004892 | | 1 1 1 1 | 1 7 3 2 | 111 62 | (-) 6167 | 0.004944 | | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.023367 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.020919 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.011600 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.017206 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.010478 | | 1 1 1 1 | 11 1 3 3 | 121 111 | (-) 7371 | 0.008426 | | 1 1 1 1 | 14 1 3 3 | 124 111 | (-) 7737 | 0.005692 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.019270 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.008506 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.010605 | | 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.006035 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | 0.007988 | | 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | 0.006458 | | 1 1 1 1 | 13 5 3 3 | 123 115 | (-) 7618 | -0.005025 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.009122 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.012077 | | 2 1 2 1 | 2 1 1 2 | 167 56 | (-) 13917 | 0.006099 | | 2 1 2 1 | 3 1 1 2 | 168 56 | (-) 14084 | 0.004952 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.006856 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.010106 | | 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | 0.005028 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | 0.004715 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | 0.008046 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | 0.011315 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.014753 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (+) 13972 | 0.009665 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.014411 | | 2 1 2 1 | 4 1 1 3 | 169 111 | (+) 14307 | -0.005606 | | 2 1 2 1 | 4 1 1 3 | 169 111 | (-) 14307 | -0.007862 | | 2 1 2 1 | 5 1 1 3 | 170 111 | (-) 14476 | -0.004759 | | 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | 0.009667 | | 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.012185 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (+) 13973 | 0.006541 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | 0.010518 | | 2 1 2 1 | 4 2 1 3 | 169 112 | (-) 14308 | -0.005286 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.005348 | | 2 1 2 1 | 1 5 1 3 | 166 115 | (+) 13810 | -0.009347 | | 2 1 2 1 | 1 5 1 3 | 166 115 | (-) 13810 | -0.008652 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.009122 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.012077 | | 3 1 3 1 | 2 1 1 2 | 198 56 | (-) 19559 | 0.006099 | | 3 1 3 1 | 3 1 1 2 | 199 56 | (-) 19757 | 0.004952 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.006856 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.010106 | | 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | 0.005028 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | 0.004715 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | 0.008046 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | 0.011315 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.014753 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (+) 19614 | 0.009665 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.014411 | | 3 1 3 1 | 4 1 1 3 | 200 111 | (+) 20011 | -0.005606 | | 3 1 3 1 | 4 1 1 3 | 200 111 | (-) 20011 | -0.007862 | | 3 1 3 1 | 5 1 1 3 | 201 111 | (-) 20211 | -0.004759 | | 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | 0.009667 | | 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.012185 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (+) 19615 | 0.006541 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | 0.010518 | | 3 1 3 1 | 4 2 1 3 | 200 112 | (-) 20012 | -0.005286 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.005348 | | 3 1 3 1 | 1 5 1 3 | 197 115 | (+) 19421 | -0.009347 | | 3 1 3 1 | 1 5 1 3 | 197 115 | (-) 19421 | -0.008652 | | 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | -0.012406 | | 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | -0.007085 | | 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | -0.008715 | | 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | -0.005264 | | 2 2 1 1 | 2 1 3 3 | 64 63 | (-) 27957 | 0.006360 | | 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | -0.013864 | | 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | 0.006981 | | 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | -0.007545 | | 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.014489 | | 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.010743 | | 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | -0.008169 | | 1 2 2 1 | 5 1 1 3 | 98 63 | (-) 30694 | 0.004811 | | 1 2 2 1 | 1 2 1 3 | 94 64 | (-) 30313 | -0.006670 | | 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | -0.005568 | | 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | -0.012406 | | 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | -0.007085 | | 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | -0.008715 | | 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | -0.005264 | | 3 3 1 1 | 2 1 3 3 | 64 63 | (-) 41487 | 0.006360 | | 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | -0.013864 | | 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | 0.006981 | | 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | -0.007545 | | 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.014489 | | 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.010743 | | 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | -0.008169 | | 1 3 3 1 | 5 1 1 3 | 114 63 | (-) 45912 | 0.004811 | | 1 3 3 1 | 1 2 1 3 | 110 64 | (-) 45467 | -0.006670 | | 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | -0.005568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198611 Printed all double excitations greater than 0.004707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0280 % Double Excitation Contribution (+/-): 1.8587 % / 2.1133 % ||T1||/||T2|| : 4.9169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.628968 | | 2 2 | 2 1 | 167 | | 0.244644 | | 3 3 | 1 1 | 197 | | 0.628968 | | 3 3 | 2 1 | 198 | | 0.244644 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.069688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.195988 Printed all double excitations greater than 0.039860 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295065 8.029120 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.295065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295064 8.029104 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 -124.221259456078116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6244 % Double Excitation Contribution (+/-): 0.2890 % / 1.0866 % ||T1||/||T2|| : 8.4674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.680703 | | 1 1 | 2 3 | 112 | | 0.523139 | | 1 1 | 3 3 | 113 | | 0.449570 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | -0.009772 | | 1 1 1 1 | 8 1 2 2 | 63 56 | (-) 2009 | -0.008014 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | 0.006856 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | 0.006912 | | 1 1 1 1 | 5 1 3 2 | 115 56 | (+) 6611 | -0.010613 | | 1 1 1 1 | 5 1 3 2 | 115 56 | (-) 6611 | -0.004821 | | 1 1 1 1 | 7 1 3 2 | 117 56 | (+) 6842 | 0.005066 | | 1 1 1 1 | 8 1 3 2 | 118 56 | (+) 6959 | 0.004763 | | 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | -0.004987 | | 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | -0.005573 | | 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | 0.007743 | | 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | 0.005903 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (+) 6385 | 0.006691 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | 0.006446 | | 1 1 1 1 | 5 2 3 2 | 115 57 | (+) 6612 | -0.006497 | | 1 1 1 1 | 8 2 3 2 | 118 57 | (+) 6960 | 0.005135 | | 1 1 1 1 | 1 3 3 2 | 111 58 | (-) 6163 | 0.005673 | | 1 1 1 1 | 3 3 3 2 | 113 58 | (-) 6386 | 0.006712 | | 1 1 1 1 | 5 3 3 2 | 115 58 | (-) 6613 | -0.005273 | | 1 1 1 1 | 1 5 3 2 | 111 60 | (-) 6165 | -0.009052 | | 1 1 1 1 | 2 5 3 2 | 112 60 | (-) 6276 | -0.005324 | | 1 1 1 1 | 8 5 3 2 | 118 60 | (+) 6963 | -0.004891 | | 1 1 1 1 | 1 7 3 2 | 111 62 | (-) 6167 | 0.004928 | | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.023342 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.020894 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.011600 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.017196 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.010473 | | 1 1 1 1 | 11 1 3 3 | 121 111 | (-) 7371 | 0.008427 | | 1 1 1 1 | 14 1 3 3 | 124 111 | (-) 7737 | 0.005692 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.019263 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.008502 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.010600 | | 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.006034 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | 0.007975 | | 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | 0.006456 | | 1 1 1 1 | 13 5 3 3 | 123 115 | (-) 7618 | -0.005024 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.009063 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.012004 | | 2 1 2 1 | 2 1 1 2 | 167 56 | (-) 13917 | 0.006062 | | 2 1 2 1 | 3 1 1 2 | 168 56 | (-) 14084 | 0.004943 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.006813 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.010049 | | 2 1 2 1 | 2 2 1 2 | 167 57 | (-) 13918 | 0.004999 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (-) 13753 | 0.008013 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | 0.011213 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.014608 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (+) 13972 | 0.009589 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.014302 | | 2 1 2 1 | 4 1 1 3 | 169 111 | (+) 14307 | -0.005573 | | 2 1 2 1 | 4 1 1 3 | 169 111 | (-) 14307 | -0.007817 | | 2 1 2 1 | 5 1 1 3 | 170 111 | (-) 14476 | -0.004751 | | 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | 0.009591 | | 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.012079 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (+) 13973 | 0.006488 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | 0.010439 | | 2 1 2 1 | 4 2 1 3 | 169 112 | (-) 14308 | -0.005254 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | 0.005310 | | 2 1 2 1 | 1 5 1 3 | 166 115 | (+) 13810 | -0.009311 | | 2 1 2 1 | 1 5 1 3 | 166 115 | (-) 13810 | -0.008614 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.009063 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.012004 | | 3 1 3 1 | 2 1 1 2 | 198 56 | (-) 19559 | 0.006062 | | 3 1 3 1 | 3 1 1 2 | 199 56 | (-) 19757 | 0.004943 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.006813 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.010049 | | 3 1 3 1 | 2 2 1 2 | 198 57 | (-) 19560 | 0.004999 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (-) 19364 | 0.008013 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | 0.011213 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.014608 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (+) 19614 | 0.009589 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.014302 | | 3 1 3 1 | 4 1 1 3 | 200 111 | (+) 20011 | -0.005573 | | 3 1 3 1 | 4 1 1 3 | 200 111 | (-) 20011 | -0.007817 | | 3 1 3 1 | 5 1 1 3 | 201 111 | (-) 20211 | -0.004751 | | 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | 0.009591 | | 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.012079 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (+) 19615 | 0.006488 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | 0.010439 | | 3 1 3 1 | 4 2 1 3 | 200 112 | (-) 20012 | -0.005254 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | 0.005310 | | 3 1 3 1 | 1 5 1 3 | 197 115 | (+) 19421 | -0.009311 | | 3 1 3 1 | 1 5 1 3 | 197 115 | (-) 19421 | -0.008614 | | 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | -0.012325 | | 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | -0.007078 | | 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | -0.008676 | | 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | -0.005260 | | 2 2 1 1 | 2 1 3 3 | 64 63 | (-) 27957 | 0.006367 | | 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | -0.013856 | | 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | 0.006982 | | 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | -0.007543 | | 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.014379 | | 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.010667 | | 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | -0.008123 | | 1 2 2 1 | 5 1 1 3 | 98 63 | (-) 30694 | 0.004789 | | 1 2 2 1 | 1 2 1 3 | 94 64 | (-) 30313 | -0.006616 | | 1 2 2 1 | 2 2 1 3 | 95 64 | (-) 30407 | -0.005529 | | 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | -0.012325 | | 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | -0.007078 | | 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | -0.008676 | | 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | -0.005260 | | 3 3 1 1 | 2 1 3 3 | 64 63 | (-) 41487 | 0.006367 | | 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | -0.013856 | | 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | 0.006982 | | 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | -0.007543 | | 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.014379 | | 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.010667 | | 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | -0.008123 | | 1 3 3 1 | 5 1 1 3 | 114 63 | (-) 45912 | 0.004789 | | 1 3 3 1 | 1 2 1 3 | 110 64 | (-) 45467 | -0.006616 | | 1 3 3 1 | 2 2 1 3 | 111 64 | (-) 45577 | -0.005529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198620 Printed all double excitations greater than 0.004691 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.459794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2226005941 6.0572702903 2 0.4030629054 10.9678995796 3 0.4430795446 12.0568077227 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.293723028564969 @@ 2 2 -124.113260717225330 @@ 2 3 -124.073244078060668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3380 % Double Excitation Contribution : 6.6620 % ||T1||/||T2|| : 3.7431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.900115 | | 2 1 | 2 3 | 64 | | 0.298742 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.064225 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.103531 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.055292 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.193223 Printed all double excitations greater than 0.051622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7049 % Double Excitation Contribution : 11.2951 % ||T1||/||T2|| : 2.8024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.189370 | | 2 1 | 1 3 | 63 | | -0.317824 | | 2 1 | 2 3 | 64 | | 0.840081 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.163358 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.119886 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.084874 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.099640 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.070588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.188367 Printed all double excitations greater than 0.067216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.5945 % Double Excitation Contribution : 23.4055 % ||T1||/||T2|| : 1.8090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.200659 | | 1 2 | 2 1 | 95 | | 0.183167 | | 2 1 | 1 2 | 32 | | 0.728638 | | 2 1 | 2 2 | 33 | | 0.262579 | | 2 1 | 2 3 | 64 | | 0.236458 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.105827 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.130866 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.229278 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.109863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9069 Printed all single excitations greater than 0.175037 Printed all double excitations greater than 0.096758 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= 0.443080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222652 6.058673 2 0.403168 10.970754 3 0.443284 12.062379 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= 0.443284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222652 6.058658 2 0.403167 10.970724 3 0.443282 12.062318 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 -124.073041565003308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3471 % Double Excitation Contribution : 6.6529 % ||T1||/||T2|| : 3.7458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.900121 | | 2 1 | 2 3 | 64 | | 0.298842 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.064180 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.103497 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.055276 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.193233 Printed all double excitations greater than 0.051586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7557 % Double Excitation Contribution : 11.2443 % ||T1||/||T2|| : 2.8095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.188464 | | 2 1 | 1 3 | 63 | | -0.318160 | | 2 1 | 2 3 | 64 | | 0.840466 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.163206 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.119914 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.084879 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.098750 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.070637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.188420 Printed all double excitations greater than 0.067065 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.7688 % Double Excitation Contribution : 23.2312 % ||T1||/||T2|| : 1.8178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.202024 | | 1 2 | 2 1 | 95 | | 0.183934 | | 2 1 | 1 2 | 32 | | 0.729608 | | 2 1 | 2 2 | 33 | | 0.262876 | | 2 1 | 2 3 | 64 | | 0.234942 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.105652 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.129686 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.227614 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.108891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9071 Printed all single excitations greater than 0.175236 Printed all double excitations greater than 0.096398 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= 0.403167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222772 6.061923 2 0.403407 10.977274 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= 0.403407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222771 6.061907 2 0.403406 10.977242 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 -124.112917405802122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3685 % Double Excitation Contribution : 6.6315 % ||T1||/||T2|| : 3.7523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.900133 | | 2 1 | 2 3 | 64 | | 0.299089 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.064093 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.103413 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.055230 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.193255 Printed all double excitations greater than 0.051503 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8746 % Double Excitation Contribution : 11.1254 % ||T1||/||T2|| : 2.8264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.318910 | | 2 1 | 2 3 | 64 | | 0.841385 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.162915 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.119786 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.084873 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.096707 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.070730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9339 Printed all single excitations greater than 0.188547 Printed all double excitations greater than 0.066710 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223263 6.075290 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223262 6.075262 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 -124.293061831086249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4555 % Double Excitation Contribution : 6.5445 % ||T1||/||T2|| : 3.7789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.900207 | | 2 1 | 2 3 | 64 | | 0.300066 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.063750 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.103072 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.055045 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.193345 Printed all double excitations greater than 0.051164 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.430110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1231573053 3.3512807540 2 0.3980899918 10.8325797180 3 0.4143559766 11.2751996797 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.393166317276865 @@ 2 2 -124.118233630785426 @@ 2 3 -124.101967645995884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2938 % Double Excitation Contribution (+/-): 0.1095 % / 0.5967 % ||T1||/||T2|| : 11.8575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.891474 | | 2 1 | 2 3 | 64 | | 0.423315 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.025128 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.024421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199293 Printed all double excitations greater than 0.016807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1658 % Double Excitation Contribution (+/-): 0.3392 % / 1.4950 % ||T1||/||T2|| : 7.3157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.241032 | | 2 1 | 1 3 | 63 | | -0.420154 | | 2 1 | 2 3 | 64 | | 0.837411 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.031991 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.054004 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.040290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198157 Printed all double excitations greater than 0.027087 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9805 % Double Excitation Contribution (+/-): 2.1788 % / 6.8407 % ||T1||/||T2|| : 3.1760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.827013 | | 2 1 | 2 2 | 33 | | 0.354368 | | 2 1 | 2 3 | 64 | | -0.247481 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.098663 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.122452 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.110605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.190767 Printed all double excitations greater than 0.060065 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= 0.414356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123180 3.351901 2 0.398152 10.834255 3 0.414600 11.281829 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= 0.414600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123180 3.351897 2 0.398151 10.834244 3 0.414600 11.281840 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 -124.101723628013829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2949 % Double Excitation Contribution (+/-): 0.1093 % / 0.5958 % ||T1||/||T2|| : 11.8667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.891452 | | 2 1 | 2 3 | 64 | | 0.423368 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.025118 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.024415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199294 Printed all double excitations greater than 0.016794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1684 % Double Excitation Contribution (+/-): 0.3385 % / 1.4931 % ||T1||/||T2|| : 7.3209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.241517 | | 2 1 | 1 3 | 63 | | -0.420199 | | 2 1 | 2 3 | 64 | | 0.837252 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.031939 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.053995 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.040293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198160 Printed all double excitations greater than 0.027068 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1861 % Double Excitation Contribution (+/-): 2.1153 % / 6.6986 % ||T1||/||T2|| : 3.2165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.827616 | | 2 1 | 2 2 | 33 | | 0.354676 | | 2 1 | 2 3 | 64 | | -0.248394 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.096498 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.120352 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.108329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.190983 Printed all double excitations greater than 0.059376 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= 0.398151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123202 3.352486 2 0.398229 10.836361 Converged root to diff. -0.000078 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.118094679971108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2959 % Double Excitation Contribution (+/-): 0.1091 % / 0.5950 % ||T1||/||T2|| : 11.8757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.891428 | | 2 1 | 2 3 | 64 | | 0.423428 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.025108 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.024408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.016782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1748 % Double Excitation Contribution (+/-): 0.3370 % / 1.4882 % ||T1||/||T2|| : 7.3340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.241660 | | 2 1 | 1 3 | 63 | | -0.420290 | | 2 1 | 2 3 | 64 | | 0.837193 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.031796 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.053937 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.040262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198166 Printed all double excitations greater than 0.027020 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123546 3.361867 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123546 3.361863 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 -124.392777425585734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3153 % Double Excitation Contribution (+/-): 0.1054 % / 0.5793 % ||T1||/||T2|| : 12.0436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.891093 | | 2 1 | 2 3 | 64 | | 0.424258 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.024877 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.024234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199314 Printed all double excitations greater than 0.016549 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.459794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2226005941 6.0572702903 2 0.4030629054 10.9678995796 3 0.4430795446 12.0568077227 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.293723028564969 @@ 3 2 -124.113260717225458 @@ 3 3 -124.073244078060668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3380 % Double Excitation Contribution : 6.6620 % ||T1||/||T2|| : 3.7431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.900115 | | 3 1 | 2 3 | 64 | | 0.298742 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.064225 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.103531 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.055292 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.193223 Printed all double excitations greater than 0.051622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7049 % Double Excitation Contribution : 11.2951 % ||T1||/||T2|| : 2.8024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.189370 | | 3 1 | 1 3 | 63 | | -0.317824 | | 3 1 | 2 3 | 64 | | 0.840081 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.163358 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.119886 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.084874 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.099640 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.070588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.188367 Printed all double excitations greater than 0.067216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.5945 % Double Excitation Contribution : 23.4055 % ||T1||/||T2|| : 1.8090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.200659 | | 1 3 | 2 1 | 111 | | 0.183167 | | 3 1 | 1 2 | 32 | | 0.728638 | | 3 1 | 2 2 | 33 | | 0.262579 | | 3 1 | 2 3 | 64 | | 0.236458 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.105827 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.229278 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.130866 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.109863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9069 Printed all single excitations greater than 0.175037 Printed all double excitations greater than 0.096758 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= 0.443080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222652 6.058673 2 0.403168 10.970754 3 0.443284 12.062379 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= 0.443284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222652 6.058658 2 0.403167 10.970724 3 0.443282 12.062318 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 -124.073041565003308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3471 % Double Excitation Contribution : 6.6529 % ||T1||/||T2|| : 3.7458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.900121 | | 3 1 | 2 3 | 64 | | 0.298842 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.064180 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.103497 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.055276 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.193233 Printed all double excitations greater than 0.051586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7557 % Double Excitation Contribution : 11.2443 % ||T1||/||T2|| : 2.8095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.188464 | | 3 1 | 1 3 | 63 | | -0.318160 | | 3 1 | 2 3 | 64 | | 0.840466 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.163206 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.119914 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.084879 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.098750 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.070637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.188420 Printed all double excitations greater than 0.067065 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.7688 % Double Excitation Contribution : 23.2312 % ||T1||/||T2|| : 1.8178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.202024 | | 1 3 | 2 1 | 111 | | 0.183934 | | 3 1 | 1 2 | 32 | | 0.729608 | | 3 1 | 2 2 | 33 | | 0.262876 | | 3 1 | 2 3 | 64 | | 0.234942 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.105652 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.227614 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.129686 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.108891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9071 Printed all single excitations greater than 0.175236 Printed all double excitations greater than 0.096398 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= 0.403167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222772 6.061923 2 0.403407 10.977274 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= 0.403407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222771 6.061907 2 0.403406 10.977242 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 -124.112917405802250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3685 % Double Excitation Contribution : 6.6315 % ||T1||/||T2|| : 3.7523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.900133 | | 3 1 | 2 3 | 64 | | 0.299089 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.064093 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.103413 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.055230 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.193255 Printed all double excitations greater than 0.051503 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8746 % Double Excitation Contribution : 11.1254 % ||T1||/||T2|| : 2.8264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.318910 | | 3 1 | 2 3 | 64 | | 0.841385 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.162915 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.119786 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.084873 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.096707 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.070730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9339 Printed all single excitations greater than 0.188547 Printed all double excitations greater than 0.066710 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223263 6.075290 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223262 6.075262 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 -124.293061831086234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4555 % Double Excitation Contribution : 6.5445 % ||T1||/||T2|| : 3.7789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.900207 | | 3 1 | 2 3 | 64 | | 0.300066 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.063750 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.103072 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.055045 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.055045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.193345 Printed all double excitations greater than 0.051164 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.430110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1231573053 3.3512807540 2 0.3980899918 10.8325797180 3 0.4143559766 11.2751996797 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.393166317276851 @@ 3 2 -124.118233630785539 @@ 3 3 -124.101967645995884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2938 % Double Excitation Contribution (+/-): 0.1095 % / 0.5967 % ||T1||/||T2|| : 11.8575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.891474 | | 3 1 | 2 3 | 64 | | 0.423315 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.025128 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.024421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199293 Printed all double excitations greater than 0.016807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1658 % Double Excitation Contribution (+/-): 0.3392 % / 1.4950 % ||T1||/||T2|| : 7.3157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.241032 | | 3 1 | 1 3 | 63 | | -0.420154 | | 3 1 | 2 3 | 64 | | 0.837411 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.031991 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.054004 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.040290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198157 Printed all double excitations greater than 0.027087 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9805 % Double Excitation Contribution (+/-): 2.1788 % / 6.8407 % ||T1||/||T2|| : 3.1760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.827013 | | 3 1 | 2 2 | 33 | | 0.354368 | | 3 1 | 2 3 | 64 | | -0.247481 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.122452 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.098663 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.110605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.190767 Printed all double excitations greater than 0.060065 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= 0.414356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123180 3.351901 2 0.398152 10.834255 3 0.414600 11.281829 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= 0.414600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123180 3.351897 2 0.398151 10.834244 3 0.414600 11.281840 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 -124.101723628013829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2949 % Double Excitation Contribution (+/-): 0.1093 % / 0.5958 % ||T1||/||T2|| : 11.8667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.891452 | | 3 1 | 2 3 | 64 | | 0.423368 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.025118 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.024415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199294 Printed all double excitations greater than 0.016794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1684 % Double Excitation Contribution (+/-): 0.3385 % / 1.4931 % ||T1||/||T2|| : 7.3209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.241517 | | 3 1 | 1 3 | 63 | | -0.420199 | | 3 1 | 2 3 | 64 | | 0.837252 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.031939 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.053995 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.040293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198160 Printed all double excitations greater than 0.027068 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1861 % Double Excitation Contribution (+/-): 2.1153 % / 6.6986 % ||T1||/||T2|| : 3.2165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.827616 | | 3 1 | 2 2 | 33 | | 0.354676 | | 3 1 | 2 3 | 64 | | -0.248394 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.120352 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.096498 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.108329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.190983 Printed all double excitations greater than 0.059376 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= 0.398151 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123202 3.352486 2 0.398229 10.836361 Converged root to diff. -0.000078 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.118094679971236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2959 % Double Excitation Contribution (+/-): 0.1091 % / 0.5950 % ||T1||/||T2|| : 11.8757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.891428 | | 3 1 | 2 3 | 64 | | 0.423428 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.025108 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.024408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.016782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1748 % Double Excitation Contribution (+/-): 0.3370 % / 1.4882 % ||T1||/||T2|| : 7.3340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.241660 | | 3 1 | 1 3 | 63 | | -0.420290 | | 3 1 | 2 3 | 64 | | 0.837193 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.031796 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.053937 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.040262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198166 Printed all double excitations greater than 0.027020 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123546 3.361867 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123546 3.361863 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 -124.392777425585720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3153 % Double Excitation Contribution (+/-): 0.1054 % / 0.5793 % ||T1||/||T2|| : 12.0436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.891093 | | 3 1 | 2 3 | 64 | | 0.424258 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.024877 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.024234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199314 Printed all double excitations greater than 0.016549 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.419579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3352992038 9.1239554589 2 0.3420186273 9.3068002742 3 0.3861061836 10.5064837070 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.181024418857888 @@ 4 2 -124.174304995331710 @@ 4 3 -124.130217439050540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.5980 % Double Excitation Contribution : 22.4020 % ||T1||/||T2|| : 1.8612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.571743 | | 2 3 | 2 1 | 81 | | 0.223457 | | 3 2 | 1 1 | 49 | | 0.571743 | | 3 2 | 2 1 | 50 | | 0.223457 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.267111 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.122734 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.122734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9247 Printed all single excitations greater than 0.176179 Printed all double excitations greater than 0.094661 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3620 % Double Excitation Contribution : 12.6380 % ||T1||/||T2|| : 2.6292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.610138 | | 2 3 | 2 1 | 81 | | 0.236674 | | 3 2 | 1 1 | 49 | | -0.610138 | | 3 2 | 2 1 | 50 | | -0.236674 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.085702 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.085702 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.085702 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.085702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.186935 Printed all double excitations greater than 0.071100 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.9845 % Double Excitation Contribution : 81.0155 % ||T1||/||T2|| : 0.4841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.210449 | | 3 2 | 1 1 | 49 | | 0.210449 | | 4 1 | 1 3 | 33 | | -0.276895 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.731058 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.325416 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.325416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.087142 Printed all double excitations greater than 0.180017 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= 0.386106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335573 9.131418 2 0.342250 9.313087 3 0.386597 10.519840 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= 0.386597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335570 9.131337 2 0.342247 9.313021 3 0.386590 10.519649 Converged root to diff. 0.000007 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.129733638999383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.8102 % Double Excitation Contribution : 22.1898 % ||T1||/||T2|| : 1.8726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.572599 | | 2 3 | 2 1 | 81 | | 0.223650 | | 3 2 | 1 1 | 49 | | 0.572599 | | 3 2 | 2 1 | 50 | | 0.223650 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.265597 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.122110 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.122110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9253 Printed all single excitations greater than 0.176420 Printed all double excitations greater than 0.094212 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4924 % Double Excitation Contribution : 12.5076 % ||T1||/||T2|| : 2.6448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.610642 | | 2 3 | 2 1 | 81 | | 0.236712 | | 3 2 | 1 1 | 49 | | -0.610642 | | 3 2 | 2 1 | 50 | | -0.236712 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.084912 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.084912 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.084912 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.084912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.187075 Printed all double excitations greater than 0.070732 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.9912 % Double Excitation Contribution : 81.0088 % ||T1||/||T2|| : 0.4842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.209914 | | 3 2 | 1 1 | 49 | | 0.209914 | | 4 1 | 1 3 | 33 | | -0.277949 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.731151 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.325633 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.325633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.087158 Printed all double excitations greater than 0.180010 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= 0.342247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335909 9.140550 2 0.342535 9.320854 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= 0.342535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335907 9.140506 2 0.342534 9.320818 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 -124.173789859346854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.0797 % Double Excitation Contribution : 21.9203 % ||T1||/||T2|| : 1.8873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.573706 | | 2 3 | 2 1 | 81 | | 0.223857 | | 3 2 | 1 1 | 49 | | 0.573706 | | 3 2 | 2 1 | 50 | | 0.223857 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.263621 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.121297 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.121297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9260 Printed all single excitations greater than 0.176725 Printed all double excitations greater than 0.093638 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6547 % Double Excitation Contribution : 12.3453 % ||T1||/||T2|| : 2.6646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.611284 | | 2 3 | 2 1 | 81 | | 0.236727 | | 3 2 | 1 1 | 49 | | -0.611284 | | 3 2 | 2 1 | 50 | | -0.236727 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.083941 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.083941 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.083941 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.083941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9421 Printed all single excitations greater than 0.187248 Printed all double excitations greater than 0.070272 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.335907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335957 9.141848 Converged root to diff. -0.000049 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.180366886870956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.1028 % Double Excitation Contribution : 21.8972 % ||T1||/||T2|| : 1.8886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.573795 | | 2 3 | 2 1 | 81 | | 0.223881 | | 3 2 | 1 1 | 49 | | 0.573795 | | 3 2 | 2 1 | 50 | | 0.223881 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.263555 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.121274 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.121274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9261 Printed all single excitations greater than 0.176752 Printed all double excitations greater than 0.093589 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.409495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3320335274 9.0350918842 2 0.3346039761 9.1050373510 3 0.3668140560 9.9815182118 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.184290095240243 @@ 4 2 -124.181719646552096 @@ 4 3 -124.149509566608913 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 : 87.1026 % Double Excitation Contribution (+/-): 1.4523 % / 11.4451 % ||T1||/||T2|| : 2.5987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.609256 | | 2 3 | 2 1 | 81 | | 0.236144 | | 3 2 | 1 1 | 49 | | -0.609256 | | 3 2 | 2 1 | 50 | | -0.236144 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.230511 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.110012 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.110012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.186658 Printed all double excitations greater than 0.071826 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6185 % Double Excitation Contribution (+/-): 1.1481 % / 3.2334 % ||T1||/||T2|| : 4.6715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.636285 | | 2 3 | 2 1 | 81 | | 0.245628 | | 3 2 | 1 1 | 49 | | 0.636285 | | 3 2 | 2 1 | 50 | | 0.245628 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.043234 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.043234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.195569 Printed all double excitations greater than 0.041864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.1475 % Double Excitation Contribution (+/-): 2.3089 % / 41.5436 % ||T1||/||T2|| : 1.1315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.489428 | | 2 3 | 2 1 | 81 | | 0.186576 | | 3 2 | 1 1 | 49 | | -0.489428 | | 3 2 | 2 1 | 50 | | -0.186576 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.497035 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.234251 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.234251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.149863 Printed all double excitations greater than 0.132443 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= 0.366814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332443 9.046239 2 0.334834 9.111294 3 0.367568 10.002042 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= 0.367568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332444 9.046262 2 0.334840 9.111455 3 0.367558 10.001761 Converged root to diff. 0.000010 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.148765675836273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4228 % Double Excitation Contribution (+/-): 1.4262 % / 11.1510 % ||T1||/||T2|| : 2.6364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.610434 | | 2 3 | 2 1 | 81 | | 0.236416 | | 3 2 | 1 1 | 49 | | -0.610434 | | 3 2 | 2 1 | 50 | | -0.236416 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.226821 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.108316 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.108316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.187000 Printed all double excitations greater than 0.070929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6774 % Double Excitation Contribution (+/-): 1.1345 % / 3.1881 % ||T1||/||T2|| : 4.7047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.636546 | | 2 3 | 2 1 | 81 | | 0.245531 | | 3 2 | 1 1 | 49 | | 0.636546 | | 3 2 | 2 1 | 50 | | 0.245531 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.042691 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.042691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.195630 Printed all double excitations greater than 0.041582 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.5893 % Double Excitation Contribution (+/-): 2.2961 % / 42.1146 % ||T1||/||T2|| : 1.1188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.487068 | | 2 3 | 2 1 | 81 | | 0.185399 | | 3 2 | 1 1 | 49 | | -0.487068 | | 3 2 | 2 1 | 50 | | -0.185399 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.501220 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.236340 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.236340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.149116 Printed all double excitations greater than 0.133283 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= 0.334840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332730 9.054044 2 0.334986 9.115425 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= 0.334986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332731 9.054068 2 0.334987 9.115455 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 -124.181336797805443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6637 % Double Excitation Contribution (+/-): 1.4080 % / 10.9283 % ||T1||/||T2|| : 2.6657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.611329 | | 2 3 | 2 1 | 81 | | 0.236596 | | 3 2 | 1 1 | 49 | | -0.611329 | | 3 2 | 2 1 | 50 | | -0.236596 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.223970 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.107000 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.107000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.187258 Printed all double excitations greater than 0.070246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7188 % Double Excitation Contribution (+/-): 1.1253 % / 3.1559 % ||T1||/||T2|| : 4.7284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.636725 | | 2 3 | 2 1 | 81 | | 0.245479 | | 3 2 | 1 1 | 49 | | 0.636725 | | 3 2 | 2 1 | 50 | | 0.245479 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.042298 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.042298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.195672 Printed all double excitations greater than 0.041382 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.332731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332717 9.053697 Converged root to diff. 0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.183606372596074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6637 % Double Excitation Contribution (+/-): 1.4080 % / 10.9283 % ||T1||/||T2|| : 2.6657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.611329 | | 2 3 | 2 1 | 81 | | 0.236596 | | 3 2 | 1 1 | 49 | | -0.611329 | | 3 2 | 2 1 | 50 | | -0.236596 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.223970 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.107000 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.107000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.187258 Printed all double excitations greater than 0.070246 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.1308836486 Total MP2 energy: -124.4916393766 Total CC2 energy: -124.4994494737 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3325901 | 9.05024 | 72995.082 | 92.61 | | ^1A1 | 2 | 0.3336164 | 9.07816 | 73220.343 | 93.55 | | ^1A1 | 3 | 0.3652811 | 9.93981 | 80169.945 | 94.31 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2942285 | 8.00637 | 64575.695 | 99.30 | | ^3A1 | 2 | 0.3178753 | 8.64983 | 69765.558 | 97.49 | | ^3A1 | 3 | 0.3267177 | 8.89044 | 71706.239 | 97.26 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2229127 | 6.06576 | 48923.679 | 96.63 | | ^1B1 | 2 | 0.4080934 | 11.10479 | 89566.149 | 96.39 | | ^1B1 | 3 | 0.4493375 | 12.22710 | 98618.192 | 92.67 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1153582 | 3.13906 | 25318.208 | 99.65 | | ^3B1 | 2 | 0.3965745 | 10.79134 | 87038.047 | 99.00 | | ^3B1 | 3 | 0.4211655 | 11.46050 | 92435.132 | 97.68 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2229127 | 6.06576 | 48923.679 | 96.63 | | ^1B2 | 2 | 0.4080934 | 11.10479 | 89566.149 | 96.39 | | ^1B2 | 3 | 0.4493375 | 12.22710 | 98618.192 | 92.67 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1153582 | 3.13906 | 25318.208 | 99.65 | | ^3B2 | 2 | 0.3965745 | 10.79134 | 87038.047 | 99.00 | | ^3B2 | 3 | 0.4211655 | 11.46050 | 92435.132 | 97.68 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3325896 | 9.05022 | 72994.986 | 91.29 | | ^1A2 | 2 | 0.3335911 | 9.07748 | 73214.779 | 91.89 | | ^1A2 | 3 | 0.5339000 | 14.52816 | 117177.511 | 95.00 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3267182 | 8.89045 | 71706.346 | 97.26 | | ^3A2 | 2 | 0.3331511 | 9.06550 | 73118.204 | 97.02 | | ^3A2 | 3 | 0.5280976 | 14.37027 | 115904.015 | 99.33 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1668594052 2 ^1A1 -124.1658330397 3 ^1A1 -124.1341683241 1 ^3A1 -124.2052209540 2 ^3A1 -124.1815741996 3 ^3A1 -124.1727318066 1 ^1B1 -124.2765367876 2 ^1B1 -124.0913560694 3 ^1B1 -124.0501119237 1 ^3B1 -124.3840912276 2 ^3B1 -124.1028749466 3 ^3B1 -124.0782840170 1 ^1B2 -124.2765367876 2 ^1B2 -124.0913560694 3 ^1B2 -124.0501119237 1 ^3B2 -124.3840912276 2 ^3B2 -124.1028749466 3 ^3B2 -124.0782840170 1 ^1A2 -124.1668598430 2 ^1A2 -124.1658583923 3 ^1A2 -123.9655494428 1 ^3A2 -124.1727313192 2 ^3A2 -124.1662984202 3 ^3A2 -123.9713519186 Total SCF energy: -124.1308836486 Total RSTAR energy: -124.4994494737 Total CCSD energy: -124.5002249094 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3476750 | 9.46072 | 76305.842 | 94.53 | | ^1A1 | 2 | 0.3483455 | 9.47896 | 76453.004 | 88.96 | | ^1A1 | 3 | 0.3711044 | 10.09826 | 81447.990 | 91.58 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3012201 | 8.19662 | 66110.164 | 99.01 | | ^3A1 | 2 | 0.3323259 | 9.04305 | 72937.102 | 97.77 | | ^3A1 | 3 | 0.3442006 | 9.36617 | 75543.295 | 97.64 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2249426 | 6.12100 | 49369.199 | 94.40 | | ^1B1 | 2 | 0.4107892 | 11.17814 | 90157.814 | 92.26 | | ^1B1 | 3 | 0.4597942 | 12.51164 | 100913.165 | 89.74 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1222582 | 3.32682 | 26832.582 | 99.46 | | ^3B1 | 2 | 0.4036669 | 10.98433 | 88594.635 | 98.68 | | ^3B1 | 3 | 0.4301097 | 11.70388 | 94398.158 | 97.37 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2249426 | 6.12100 | 49369.199 | 94.40 | | ^1B2 | 2 | 0.4107892 | 11.17814 | 90157.814 | 92.26 | | ^1B2 | 3 | 0.4597942 | 12.51164 | 100913.165 | 89.74 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1222582 | 3.32682 | 26832.582 | 99.46 | | ^3B2 | 2 | 0.4036669 | 10.98433 | 88594.635 | 98.68 | | ^3B2 | 3 | 0.4301097 | 11.70388 | 94398.158 | 97.37 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3483471 | 9.47901 | 76453.353 | 86.48 | | ^1A2 | 2 | 0.3538767 | 9.62948 | 77666.960 | 93.05 | | ^1A2 | 3 | 0.4195791 | 11.41733 | 92086.957 | 21.10 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3442000 | 9.36616 | 75543.167 | 97.64 | | ^3A2 | 2 | 0.3466540 | 9.43293 | 76081.755 | 94.91 | | ^3A2 | 3 | 0.4094946 | 11.14292 | 89873.684 | 29.92 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1525499070 2 ^1A1 -124.1518793905 3 ^1A1 -124.1291205559 1 ^3A1 -124.1990048344 2 ^3A1 -124.1678990166 3 ^3A1 -124.1560243283 1 ^1B1 -124.2752822851 2 ^1B1 -124.0894356777 3 ^1B1 -124.0404306931 1 ^3B1 -124.3779666679 2 ^3B1 -124.0965580451 3 ^3B1 -124.0701152486 1 ^1B2 -124.2752822851 2 ^1B2 -124.0894356777 3 ^1B2 -124.0404306931 1 ^3B2 -124.3779666679 2 ^3B2 -124.0965580451 3 ^3B2 -124.0701152486 1 ^1A2 -124.1518778000 2 ^1A2 -124.1463481980 3 ^1A2 -124.0806458580 1 ^3A2 -124.1560249110 2 ^3A2 -124.1535709241 3 ^3A2 -124.0907302688 Total SCF energy: -124.1308836486 Total RSTAR energy: -124.5002249094 Total CC3 energy: -124.5163236226 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3359544 | 9.14178 | 73733.461 | 82.26 | | ^1A1 | 2 | 0.3366843 | 9.16164 | 73893.652 | 91.64 | | ^1A1 | 3 | 0.3637633 | 9.89850 | 79836.816 | 87.92 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2950642 | 8.02910 | 64759.099 | 98.62 | | ^3A1 | 2 | 0.3251634 | 8.84815 | 71365.125 | 96.03 | | ^3A1 | 3 | 0.3349886 | 9.11550 | 73521.495 | 95.72 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2232618 | 6.07526 | 49000.299 | 93.46 | | ^1B1 | 2 | 0.4034062 | 10.97724 | 88537.430 | 88.87 | | ^1B1 | 3 | 0.4432821 | 12.06232 | 97289.165 | 76.77 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1235462 | 3.36186 | 27115.256 | 99.32 | | ^3B1 | 2 | 0.3982289 | 10.83636 | 87401.150 | 98.17 | | ^3B1 | 3 | 0.4146000 | 11.28184 | 90994.180 | 91.19 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2232618 | 6.07526 | 49000.299 | 93.46 | | ^1B2 | 2 | 0.4034062 | 10.97724 | 88537.430 | 88.87 | | ^1B2 | 3 | 0.4432821 | 12.06232 | 97289.165 | 76.77 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1235462 | 3.36186 | 27115.256 | 99.32 | | ^3B2 | 2 | 0.3982289 | 10.83636 | 87401.150 | 98.17 | | ^3B2 | 3 | 0.4146000 | 11.28184 | 90994.180 | 91.19 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3359567 | 9.14185 | 73733.980 | 78.10 | | ^1A2 | 2 | 0.3425338 | 9.32082 | 75177.471 | 87.65 | | ^1A2 | 3 | 0.3865900 | 10.51965 | 84846.693 | 18.99 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3327173 | 9.05370 | 73022.995 | 87.66 | | ^3A2 | 2 | 0.3349868 | 9.11546 | 73521.109 | 95.72 | | ^3A2 | 3 | 0.3675579 | 10.00176 | 80669.644 | 55.59 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1803692512 2 ^1A1 -124.1796393666 3 ^1A1 -124.1525603207 1 ^3A1 -124.2212594561 2 ^3A1 -124.1911601850 3 ^3A1 -124.1813350416 1 ^1B1 -124.2930618311 2 ^1B1 -124.1129174058 3 ^1B1 -124.0730415650 1 ^3B1 -124.3927774256 2 ^3B1 -124.1180946800 3 ^3B1 -124.1017236280 1 ^1B2 -124.2930618311 2 ^1B2 -124.1129174058 3 ^1B2 -124.0730415650 1 ^3B2 -124.3927774256 2 ^3B2 -124.1180946800 3 ^3B2 -124.1017236280 1 ^1A2 -124.1803668869 2 ^1A2 -124.1737898593 3 ^1A2 -124.1297336390 1 ^3A2 -124.1836063726 2 ^3A2 -124.1813367978 3 ^3A2 -124.1487656758 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 48252.062 12117.038 Date and time (Linux) : Wed Jan 22 16:47:09 2020 Host name : nazare073.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 13 hours 24 minutes 19 seconds Total wall time used in DALTON: 3 hours 22 minutes 0 seconds Date and time (Linux) : Wed Jan 22 16:47:09 2020 Host name : nazare073.cluster