************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 09:55:58 2020 Host name : nazare070.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 3.100 ******************************************************************* *********** 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 1.13733596 Isotope 1 5 : 0.00000000 0.00000000 -1.96266404 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 -1.9626640362 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1373359638 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 : 1.640449 0.000000 Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.640449 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 18.757279 0.000000 1.000000 0.000000 IC 18.757279 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 26943.09 MHz ( 0.898725 cm-1) @ Nuclear repulsion energy : 14.516129032258 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 0.42270349 1.07440504 3.58382946 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 4.28 seconds Total CPU time used in HERMIT: 4.59 seconds Total wall time used in HERMIT: 1.16 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 -26.383408 -7.696827 -1.653813 -0.794890 -0.428162 -0.228001 Huckel EWMO eigenvalues for symmetry : 2 -0.746872 -0.293028 Huckel EWMO eigenvalues for symmetry : 3 -0.746872 -0.293028 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 09:55:59 2020 Host name : nazare070.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.12 seconds WALL time used in FORMSUP is 0.54 seconds @ 1 -123.980792900 1.65D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.989610 @ MULPOP B 0.65; F -0.65; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.071326709 6.96D-01 -9.05D-02 5 1 1 0 Virial theorem: -V/T = 2.012233 @ MULPOP B 0.42; F -0.42; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -124.089423052 1.82D-01 -1.81D-02 5 1 1 0 Virial theorem: -V/T = 2.001191 @ MULPOP B 0.47; F -0.47; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -124.091878496 5.19D-02 -2.46D-03 5 1 1 0 Virial theorem: -V/T = 2.003246 @ MULPOP B 0.45; F -0.45; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -124.092435891 2.16D-02 -5.57D-04 5 1 1 0 Virial theorem: -V/T = 2.003210 @ MULPOP B 0.45; F -0.45; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -124.092555151 4.63D-03 -1.19D-04 5 1 1 0 Virial theorem: -V/T = 2.003192 @ MULPOP B 0.45; F -0.45; ----------------------------------------------------------------------------- @ 7 -124.092559632 6.54D-04 -4.48D-06 5 1 1 0 Virial theorem: -V/T = 2.003207 @ MULPOP B 0.45; F -0.45; ----------------------------------------------------------------------------- @ 8 -124.092559708 8.09D-05 -7.58D-08 5 1 1 0 Virial theorem: -V/T = 2.003207 @ MULPOP B 0.45; F -0.45; ----------------------------------------------------------------------------- @ 9 -124.092559708 8.14D-06 -8.06D-10 5 1 1 0 Virial theorem: -V/T = 2.003206 @ MULPOP B 0.45; F -0.45; ----------------------------------------------------------------------------- @ 10 -124.092559708 1.88D-06 -7.45D-12 5 1 1 0 Virial theorem: -V/T = 2.003206 @ MULPOP B 0.45; F -0.45; ----------------------------------------------------------------------------- @ 11 -124.092559708 4.86D-07 -5.12D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -124.092559708335 4.86D-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 -26.27999169 -7.79213727 -1.53550138 -0.70422547 -0.45326285 0.11892438 0.12440635 0.29984201 0.36206659 0.41551852 0.48728410 0.63726781 0.71289328 1.05345254 1.06156399 1.12989726 1.16921005 1.23605743 1.53160249 1.76838257 1.78643081 2.13401670 2.30041154 2.37971461 2.48131592 2 B1 -0.62181535 0.03600484 0.20047154 0.42323762 0.64476077 0.73710919 1.08318537 1.19201895 1.35971963 1.50084647 2.19914038 2.34751012 2.42830748 3.35522023 3.72243059 3.88879221 4.00831546 4.05785660 4.59419030 4.90277908 5.34317636 3 B2 -0.62181535 0.03600484 0.20047154 0.42323762 0.64476077 0.73710919 1.08318537 1.19201895 1.35971963 1.50084647 2.19914038 2.34751012 2.42830748 3.35522023 3.72243059 3.88879221 4.00831546 4.05785660 4.59419030 4.90277908 5.34317636 4 A2 0.36206659 1.06156399 1.16921005 1.78643081 2.37971461 3.35291530 3.38561482 3.92574797 4.86720844 5.00539600 5.46931550 11.99940643 12.03075524 15.02320961 15.37824616 31.45253698 E(LUMO) : 0.03600484 au (symmetry 3) - E(HOMO) : -0.45326285 au (symmetry 1) ------------------------------------------ gap : 0.48926769 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.412 0.862 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.092559708335 @ Nuclear repulsion: 14.516129032258 @ Electronic energy: -138.608688740593 @ Final gradient norm: 0.000000485872 Date and time (Linux) : Wed Jan 22 09:56:00 2020 Host name : nazare070.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 0.9984 -0.0049 0.0023 -0.0046 0.1570 -0.0151 2 B :s -0.0000 -0.0092 0.0939 -0.5493 -0.8344 1.0109 -0.2908 3 B :s -0.0000 -0.0096 -0.0026 -0.0674 0.0318 4.7024 -0.3839 4 B :s 0.0000 0.0193 -0.0169 0.1380 -0.0842 -5.3160 0.7516 5 B :s 0.0001 0.0026 -0.0121 0.1519 -0.0801 -8.4250 0.0892 6 B :pz 0.0001 0.0327 0.0869 -0.2108 0.4649 -0.1846 -0.3607 7 B :pz -0.0001 -0.0184 -0.0004 -0.0177 -0.0134 0.0213 -0.6061 8 B :pz 0.0002 -0.0207 -0.0369 0.1166 -0.0257 0.0569 2.9494 9 B :pz -0.0000 -0.0081 -0.0168 0.0640 -0.0766 0.1094 -1.4961 10 B :dxx -0.0000 0.0011 -0.0009 0.0038 -0.0031 -0.2004 0.0137 11 B :dyy -0.0000 0.0011 -0.0009 0.0038 -0.0031 -0.2004 0.0137 12 B :dzz 0.0000 0.0012 0.0040 -0.0023 0.0026 -0.2046 0.0272 13 B :dxx 0.0000 -0.0033 -0.0038 -0.0102 0.0072 1.5875 -0.1303 14 B :dyy 0.0000 -0.0033 -0.0038 -0.0102 0.0072 1.5875 -0.1303 15 B :dzz -0.0002 -0.0046 0.0007 -0.0379 0.0310 1.6124 -0.1629 16 B :dxx -0.0000 -0.0005 -0.0034 -0.0116 0.0086 1.6056 -0.0991 17 B :dyy -0.0000 -0.0005 -0.0034 -0.0116 0.0086 1.6056 -0.0991 18 B :dzz 0.0000 -0.0007 0.0014 -0.0052 0.0184 1.7481 0.0521 19 B :fxxz -0.0000 0.0009 -0.0002 0.0001 -0.0002 0.0018 -0.0143 20 B :fyyz -0.0000 0.0009 -0.0002 0.0001 -0.0002 0.0018 -0.0143 21 B :fzzz -0.0000 0.0009 0.0016 -0.0022 0.0010 0.0001 -0.0144 22 B :fxxz -0.0000 0.0009 0.0007 -0.0055 -0.0022 0.0010 -0.2934 23 B :fyyz -0.0000 0.0009 0.0007 -0.0055 -0.0022 0.0010 -0.2934 24 B :fzzz -0.0001 0.0006 0.0027 -0.0080 -0.0012 0.0261 -0.2760 25 B :g500 -0.0000 0.0002 0.0001 0.0005 -0.0005 -0.0656 0.0048 26 B :g500 -0.0000 0.0004 0.0001 0.0009 -0.0010 -0.1312 0.0097 27 B :g500 0.0000 0.0005 0.0003 0.0017 -0.0011 -0.1332 0.0138 28 B :g500 -0.0000 0.0002 0.0001 0.0005 -0.0005 -0.0656 0.0048 29 B :g500 0.0000 0.0005 0.0003 0.0017 -0.0011 -0.1332 0.0138 30 B :g500 0.0000 0.0003 0.0007 0.0010 -0.0006 -0.0659 0.0094 31 F :s 1.0017 0.0001 -0.0079 0.0002 0.0002 0.0017 0.0106 32 F :s 0.0066 0.0007 0.9361 0.1654 0.0494 0.0668 0.2145 33 F :s -0.0001 -0.0001 0.0066 0.0093 -0.0028 -0.0122 -0.0820 34 F :s -0.0023 -0.0002 -0.0063 -0.0031 0.0044 0.0863 0.0318 35 F :s -0.0029 0.0018 -0.0058 0.0356 0.0247 -0.2720 0.3759 36 F :pz -0.0041 -0.0010 -0.0385 0.7702 -0.3932 0.0465 -0.1747 37 F :pz 0.0022 0.0013 0.0043 -0.0056 0.0027 0.0320 0.0512 38 F :pz 0.0020 -0.0034 -0.0211 -0.0132 0.0041 -0.1603 -0.2361 39 F :pz 0.0010 -0.0003 0.0050 0.0113 -0.0349 0.2601 0.1701 46 F :dxx 0.0002 -0.0002 0.0043 0.0053 -0.0027 0.0097 -0.0578 47 F :dyy 0.0002 -0.0002 0.0043 0.0053 -0.0027 0.0097 -0.0578 48 F :dzz 0.0003 0.0006 0.0093 -0.0097 0.0032 -0.0096 -0.0566 52 F :fxxz -0.0001 0.0004 0.0018 0.0011 -0.0008 0.0177 0.0214 53 F :fyyz -0.0001 0.0004 0.0018 0.0011 -0.0008 0.0177 0.0214 54 F :fzzz -0.0001 0.0003 0.0008 0.0037 -0.0018 0.0176 0.0239 Orbital 8 9 10 11 12 13 14 1 B :s -0.0299 -0.0000 -0.1470 0.3033 -0.0216 -0.0189 -0.2536 2 B :s -0.4064 -0.0000 -0.2796 0.8514 -0.0686 -0.2766 -1.4553 3 B :s -0.9053 -0.0000 -5.7061 9.7621 -0.3202 -1.3567 -8.9173 4 B :s 0.6604 0.0000 10.7694 -14.1602 0.4967 4.6596 19.6738 5 B :s 2.0523 0.0000 3.8937 -10.0415 0.5119 -1.8602 2.4908 6 B :pz -0.7298 0.0000 0.3514 0.2725 -1.0707 -0.7896 -0.1549 7 B :pz 0.9378 0.0000 -0.5488 -0.3893 -2.7472 -1.1713 -1.3077 8 B :pz -4.5645 -0.0000 3.6391 2.5443 11.7894 6.4560 8.5639 9 B :pz 1.7259 0.0000 -0.2447 -0.0037 -0.7837 -1.1193 0.1032 10 B :dxx 0.0198 -0.1302 0.2016 -0.4332 -0.0220 0.1222 0.3766 11 B :dyy 0.0198 0.1302 0.2016 -0.4332 -0.0220 0.1222 0.3766 12 B :dzz 0.0620 0.0000 0.2671 -0.3927 0.1510 -0.1565 0.2765 13 B :dxx -0.2246 0.7441 -1.7324 3.3862 0.1503 -0.9098 -3.0607 14 B :dyy -0.2246 -0.7441 -1.7324 3.3862 0.1503 -0.9098 -3.0607 15 B :dzz -0.4018 -0.0000 -2.0921 3.1557 -0.9580 0.7766 -2.5231 16 B :dxx -0.4870 -0.6616 -1.6315 2.6607 -0.2604 0.3626 -1.2494 17 B :dyy -0.4870 0.6616 -1.6315 2.6607 -0.2604 0.3626 -1.2494 18 B :dzz -0.1866 -0.0000 0.0085 3.7929 0.6266 0.0224 0.6063 19 B :fxxz 0.0207 0.0001 0.0008 0.0010 -0.0541 -0.0176 -0.0097 20 B :fyyz 0.0207 -0.0001 0.0008 0.0010 -0.0541 -0.0176 -0.0097 21 B :fzzz 0.0246 -0.0000 -0.0106 -0.0095 -0.0582 -0.0240 -0.0242 22 B :fxxz 0.4240 -0.0042 -0.2896 -0.1934 -1.2173 -0.5721 -0.5515 23 B :fyyz 0.4240 0.0042 -0.2896 -0.1934 -1.2173 -0.5721 -0.5515 24 B :fzzz 0.4534 -0.0000 -0.0982 -0.0720 -1.2776 -0.3803 -0.3335 25 B :g500 0.0052 -0.0624 0.0626 -0.1437 -0.0157 0.0538 0.1259 26 B :g500 0.0105 -0.0000 0.1252 -0.2875 -0.0314 0.1075 0.2518 27 B :g500 0.0264 -0.0621 0.1564 -0.2666 0.0579 -0.0261 0.2174 28 B :g500 0.0052 0.0624 0.0626 -0.1437 -0.0157 0.0538 0.1259 29 B :g500 0.0264 0.0621 0.1564 -0.2666 0.0579 -0.0261 0.2174 30 B :g500 0.0240 0.0000 0.1087 -0.1154 0.0636 -0.0640 0.1024 31 F :s -0.0102 0.0000 -0.0101 -0.0161 -0.0183 0.0422 -0.1268 32 F :s 0.0850 0.0000 -0.2425 -0.1975 -0.0803 0.0544 -0.1441 33 F :s 0.0987 -0.0000 0.1303 0.1804 0.2457 -0.4305 1.6404 34 F :s 0.0070 -0.0000 0.5900 0.5518 0.2491 0.3273 2.2989 35 F :s -0.3447 0.0000 -4.0671 -3.7425 -2.3461 -0.2038 -15.6539 36 F :pz -0.4116 0.0000 0.0767 0.0022 0.0291 -0.4275 -0.0437 37 F :pz -0.1042 0.0000 0.0184 0.0562 -0.0184 0.4190 0.1101 38 F :pz 0.4369 -0.0000 -0.2731 -0.3352 0.1721 -2.0469 -0.5629 39 F :pz -0.4013 -0.0000 1.7426 1.1901 -0.3196 2.5795 3.7251 40 F :dxx 0.0042 -0.0005 0.0017 0.0046 0.0090 -0.0165 0.0473 41 F :dyy 0.0042 0.0005 0.0017 0.0046 0.0090 -0.0165 0.0473 42 F :dzz 0.0038 -0.0000 0.0051 0.0065 0.0018 -0.0129 0.0524 43 F :dxx 0.0086 -0.0011 0.0108 0.0170 0.0157 -0.0258 0.1213 44 F :dyy 0.0086 0.0011 0.0108 0.0170 0.0157 -0.0258 0.1213 45 F :dzz 0.0026 0.0000 0.0100 0.0048 0.0253 -0.0393 0.1181 46 F :dxx 0.0747 -0.0029 0.2291 0.2547 0.1949 -0.1910 1.5908 47 F :dyy 0.0747 0.0029 0.2291 0.2547 0.1949 -0.1910 1.5908 48 F :dzz 0.0465 0.0000 0.0938 0.1467 0.2671 -0.3739 1.4126 49 F :fxxz -0.0015 -0.0000 0.0051 0.0039 -0.0034 0.0123 0.0031 50 F :fyyz -0.0015 0.0000 0.0051 0.0039 -0.0034 0.0123 0.0031 51 F :fzzz -0.0014 0.0000 0.0030 0.0023 -0.0040 0.0111 0.0014 52 F :fxxz -0.0438 0.0012 0.0246 0.0326 -0.0353 0.2125 0.0427 53 F :fyyz -0.0438 -0.0012 0.0246 0.0326 -0.0353 0.2125 0.0427 54 F :fzzz -0.0446 0.0000 0.0402 0.0408 -0.0237 0.2200 0.0611 55 F :g500 0.0010 -0.0002 0.0002 0.0011 0.0039 -0.0066 0.0157 56 F :g500 0.0021 0.0000 0.0003 0.0022 0.0079 -0.0132 0.0315 57 F :g500 0.0028 -0.0003 0.0043 0.0048 0.0039 -0.0087 0.0364 58 F :g500 0.0010 0.0002 0.0002 0.0011 0.0039 -0.0066 0.0157 59 F :g500 0.0028 0.0003 0.0043 0.0048 0.0039 -0.0087 0.0364 60 F :g500 0.0017 -0.0000 0.0029 0.0037 -0.0011 -0.0019 0.0199 Orbital 15 10 B :dxx -0.3505 11 B :dyy 0.3505 13 B :dxx 2.4507 14 B :dyy -2.4507 16 B :dxx -0.5824 17 B :dyy 0.5824 22 B :fxxz 0.0617 23 B :fyyz -0.0617 25 B :g500 -0.1854 27 B :g500 -0.1861 28 B :g500 0.1854 29 B :g500 0.1861 46 F :dxx 0.0273 47 F :dyy -0.0273 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.1230 -0.7165 -0.5712 -0.1411 1.3724 0.0129 -0.0686 2 B :px -0.0034 -0.1403 0.9193 -0.0543 2.5056 -0.1022 0.0042 3 B :px 0.0407 0.7488 -4.4873 0.2748 -11.0758 0.5634 0.0218 4 B :px 0.0061 -0.5993 1.9220 -0.1252 1.1148 0.3949 -0.0950 5 B :dxz -0.0049 0.0103 0.0016 -0.2902 -0.0269 -0.0469 -0.6778 6 B :dxz -0.0141 -0.0593 -0.0265 1.6748 0.1971 0.3829 4.7691 7 B :dxz -0.0203 0.0387 0.0290 -1.5383 -0.2081 0.7205 -1.3303 8 B :fxxx -0.0002 -0.0054 0.0230 -0.0023 0.0559 0.0010 -0.0002 9 B :fxyy -0.0002 -0.0054 0.0230 -0.0023 0.0559 0.0010 -0.0002 10 B :fxzz -0.0028 -0.0038 0.0231 -0.0013 0.0532 -0.0118 -0.0040 11 B :fxxx -0.0023 -0.0778 0.4362 -0.0322 1.1532 -0.0492 -0.0249 12 B :fxyy -0.0023 -0.0778 0.4362 -0.0322 1.1532 -0.0492 -0.0249 13 B :fxzz -0.0106 -0.0733 0.4419 -0.0345 1.1663 0.0366 0.0548 14 B :g500 0.0001 0.0050 0.0016 -0.1394 -0.0151 -0.0296 -0.3573 15 B :g500 0.0001 0.0050 0.0016 -0.1394 -0.0151 -0.0296 -0.3573 16 B :g500 -0.0014 0.0054 0.0017 -0.1386 -0.0140 -0.0301 -0.3594 17 F :px -0.9397 0.2187 0.0408 0.2460 0.0254 0.4080 -0.2808 18 F :px 0.0083 0.0282 -0.0246 -0.0178 0.0315 -0.8532 0.1870 19 F :px -0.0007 -0.1371 0.1165 0.1138 -0.1345 3.9285 -0.8243 20 F :px -0.0334 0.1196 -0.0337 0.2829 0.2335 -2.4784 0.6847 22 F :dxz 0.0027 0.0012 0.0026 0.0025 0.0008 -0.0036 -0.0120 23 F :dxz 0.0139 0.0036 0.0129 0.0067 0.0031 0.0124 -0.0560 24 F :fxxx -0.0006 0.0009 -0.0007 -0.0013 0.0002 -0.0182 0.0017 25 F :fxyy -0.0006 0.0009 -0.0007 -0.0013 0.0002 -0.0182 0.0017 26 F :fxzz -0.0007 0.0007 -0.0005 -0.0007 0.0009 -0.0168 0.0038 27 F :fxxx -0.0002 0.0147 -0.0120 -0.0129 0.0132 -0.4027 0.0783 28 F :fxyy -0.0002 0.0147 -0.0120 -0.0129 0.0132 -0.4027 0.0783 29 F :fxzz -0.0025 0.0146 -0.0141 -0.0162 0.0122 -0.4073 0.0712 Orbital 8 9 10 11 1 B :px 0.0000 0.0906 1.1340 -0.0141 2 B :px -0.0000 0.1675 -2.1102 0.0863 3 B :px -0.0000 -0.7379 10.0216 -0.1460 4 B :px -0.0000 -0.0917 -1.2502 0.2122 5 B :dxz -0.0000 -0.1434 0.0131 -0.4517 6 B :dxz 0.0000 1.0223 -0.0222 2.3882 7 B :dxz 0.0000 -0.6958 0.0889 0.3084 8 B :fxxx 0.0259 -0.0164 -0.0725 0.0128 9 B :fxyy -0.0777 -0.0164 -0.0725 0.0128 10 B :fxzz 0.0000 0.0823 -0.0805 -0.0598 11 B :fxxx -0.2174 0.2446 -1.4834 -0.0079 12 B :fxyy 0.6521 0.2446 -1.4834 -0.0079 13 B :fxzz 0.0000 -0.7301 -1.4167 0.5670 14 B :g500 -0.0010 -0.0734 0.0014 -0.2001 15 B :g500 0.0030 -0.0734 0.0014 -0.2001 16 B :g500 -0.0000 -0.0858 0.0008 -0.2254 17 F :px 0.0000 0.1187 0.0486 -0.5057 18 F :px -0.0000 -0.1064 -0.0334 -1.2644 19 F :px -0.0000 0.4350 0.1500 5.4805 20 F :px -0.0000 0.6211 -0.1901 -1.5857 21 F :dxz 0.0000 0.0109 0.0023 0.0008 22 F :dxz -0.0000 0.0059 0.0053 0.1243 23 F :dxz -0.0000 0.0179 0.0321 1.2160 24 F :fxxx 0.0001 0.0002 -0.0001 -0.0252 25 F :fxyy -0.0002 0.0002 -0.0001 -0.0252 26 F :fxzz 0.0000 -0.0068 -0.0013 -0.0243 27 F :fxxx -0.0010 -0.0515 -0.0144 -0.5923 28 F :fxyy 0.0029 -0.0515 -0.0144 -0.5923 29 F :fxzz -0.0000 -0.0138 -0.0093 -0.6008 30 F :g500 0.0000 0.0030 -0.0002 -0.0235 31 F :g500 -0.0000 0.0030 -0.0002 -0.0235 32 F :g500 0.0000 0.0015 -0.0001 -0.0231 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.1230 -0.7165 -0.5712 -0.1411 1.3724 0.0129 -0.0686 2 B :py -0.0034 -0.1403 0.9193 -0.0543 2.5056 -0.1022 0.0042 3 B :py 0.0407 0.7488 -4.4873 0.2748 -11.0758 0.5634 0.0218 4 B :py 0.0061 -0.5993 1.9220 -0.1252 1.1148 0.3949 -0.0950 5 B :dyz -0.0049 0.0103 0.0016 -0.2902 -0.0269 -0.0469 -0.6778 6 B :dyz -0.0141 -0.0593 -0.0265 1.6748 0.1971 0.3829 4.7691 7 B :dyz -0.0203 0.0387 0.0290 -1.5383 -0.2081 0.7205 -1.3303 8 B :fxxy -0.0002 -0.0054 0.0230 -0.0023 0.0559 0.0010 -0.0002 9 B :fyyy -0.0002 -0.0054 0.0230 -0.0023 0.0559 0.0010 -0.0002 10 B :fyzz -0.0028 -0.0038 0.0231 -0.0013 0.0532 -0.0118 -0.0040 11 B :fxxy -0.0023 -0.0778 0.4362 -0.0322 1.1532 -0.0492 -0.0249 12 B :fyyy -0.0023 -0.0778 0.4362 -0.0322 1.1532 -0.0492 -0.0249 13 B :fyzz -0.0106 -0.0733 0.4419 -0.0345 1.1663 0.0366 0.0548 14 B :g500 0.0001 0.0050 0.0016 -0.1394 -0.0151 -0.0296 -0.3573 15 B :g500 0.0001 0.0050 0.0016 -0.1394 -0.0151 -0.0296 -0.3573 16 B :g500 -0.0014 0.0054 0.0017 -0.1386 -0.0140 -0.0301 -0.3594 17 F :py -0.9397 0.2187 0.0408 0.2460 0.0254 0.4080 -0.2808 18 F :py 0.0083 0.0282 -0.0246 -0.0178 0.0315 -0.8532 0.1870 19 F :py -0.0007 -0.1371 0.1165 0.1138 -0.1345 3.9285 -0.8243 20 F :py -0.0334 0.1196 -0.0337 0.2829 0.2335 -2.4784 0.6847 22 F :dyz 0.0027 0.0012 0.0026 0.0025 0.0008 -0.0036 -0.0120 23 F :dyz 0.0139 0.0036 0.0129 0.0067 0.0031 0.0124 -0.0560 24 F :fxxy -0.0006 0.0009 -0.0007 -0.0013 0.0002 -0.0182 0.0017 25 F :fyyy -0.0006 0.0009 -0.0007 -0.0013 0.0002 -0.0182 0.0017 26 F :fyzz -0.0007 0.0007 -0.0005 -0.0007 0.0009 -0.0168 0.0038 27 F :fxxy -0.0002 0.0147 -0.0120 -0.0129 0.0132 -0.4027 0.0783 28 F :fyyy -0.0002 0.0147 -0.0120 -0.0129 0.0132 -0.4027 0.0783 29 F :fyzz -0.0025 0.0146 -0.0141 -0.0162 0.0122 -0.4073 0.0712 Orbital 8 9 10 11 1 B :py 0.0000 0.0906 1.1340 -0.0141 2 B :py -0.0000 0.1675 -2.1102 0.0863 3 B :py -0.0000 -0.7379 10.0216 -0.1460 4 B :py -0.0000 -0.0917 -1.2502 0.2122 5 B :dyz -0.0000 -0.1434 0.0131 -0.4517 6 B :dyz 0.0000 1.0223 -0.0222 2.3882 7 B :dyz 0.0000 -0.6958 0.0889 0.3084 8 B :fxxy -0.0777 -0.0164 -0.0725 0.0128 9 B :fyyy 0.0259 -0.0164 -0.0725 0.0128 10 B :fyzz 0.0000 0.0823 -0.0805 -0.0598 11 B :fxxy 0.6521 0.2446 -1.4834 -0.0079 12 B :fyyy -0.2174 0.2446 -1.4834 -0.0079 13 B :fyzz 0.0000 -0.7301 -1.4167 0.5670 14 B :g500 0.0030 -0.0734 0.0014 -0.2001 15 B :g500 -0.0010 -0.0734 0.0014 -0.2001 16 B :g500 -0.0000 -0.0858 0.0008 -0.2254 17 F :py -0.0000 0.1187 0.0486 -0.5057 18 F :py -0.0000 -0.1064 -0.0334 -1.2644 19 F :py -0.0000 0.4350 0.1500 5.4805 20 F :py -0.0000 0.6211 -0.1901 -1.5857 21 F :dyz 0.0000 0.0109 0.0023 0.0008 22 F :dyz -0.0000 0.0059 0.0053 0.1243 23 F :dyz -0.0000 0.0179 0.0321 1.2160 24 F :fxxy -0.0002 0.0002 -0.0001 -0.0252 25 F :fyyy 0.0001 0.0002 -0.0001 -0.0252 26 F :fyzz 0.0000 -0.0068 -0.0013 -0.0243 27 F :fxxy 0.0029 -0.0515 -0.0144 -0.5923 28 F :fyyy -0.0010 -0.0515 -0.0144 -0.5923 29 F :fyzz -0.0000 -0.0138 -0.0093 -0.6008 30 F :g500 -0.0000 0.0030 -0.0002 -0.0235 31 F :g500 0.0000 0.0030 -0.0002 -0.0235 32 F :g500 0.0000 0.0015 -0.0001 -0.0231 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :dxy 0.2604 0.7010 -0.0985 -0.0056 -1.6134 0.0000 0.0050 2 B :dxy -1.4882 -4.9014 0.6996 -0.0406 7.0243 -0.0000 0.0096 3 B :dxy 1.3233 1.1647 -0.1211 -0.1332 -0.8535 0.0000 -0.0316 4 B :fxyz -0.0002 0.0105 0.1163 0.0467 -0.0160 0.0000 -0.1500 5 B :fxyz 0.0083 -0.1234 -0.9711 -0.5207 0.0279 0.0000 0.0372 6 B :g500 0.1248 0.3708 -0.0522 -0.0071 -0.7294 -0.2887 0.1013 7 B :g500 0.1248 0.3708 -0.0522 -0.0071 -0.7294 0.2887 0.1013 8 B :g500 0.1243 0.3723 -0.0602 0.0391 -0.7333 -0.0000 -0.6084 10 F :dxy 0.0023 -0.0050 -0.0154 0.0991 -0.0036 -0.0000 0.0256 11 F :dxy 0.0059 -0.0546 -0.2171 1.0705 -0.0551 -0.0000 0.2277 12 F :fxyz 0.0001 0.0010 0.0031 -0.0001 -0.0011 -0.0000 -0.0264 13 F :fxyz -0.0024 -0.0011 -0.0085 0.0019 0.0061 -0.0000 0.2485 14 F :g500 0.0003 0.0010 0.0036 -0.0231 0.0014 -0.0003 -0.0027 15 F :g500 0.0003 0.0010 0.0036 -0.0231 0.0014 0.0003 -0.0027 16 F :g500 0.0005 0.0012 0.0046 -0.0225 0.0002 -0.0000 -0.0084 Orbital 8 9 10 1 B :dxy 0.0033 -0.0317 0.3500 2 B :dxy -0.0615 1.4179 5.3631 3 B :dxy 0.0199 -0.1465 -0.4908 4 B :fxyz -1.1923 0.0440 -0.0195 5 B :fxyz 0.5977 0.1321 -0.0103 6 B :g500 -0.0081 -0.2024 -0.6756 7 B :g500 -0.0081 -0.2024 -0.6756 8 B :g500 0.1084 0.1004 -0.7207 9 F :dxy -0.0014 -0.0471 0.0110 10 F :dxy -0.0271 -0.0270 0.0047 11 F :dxy -0.1061 0.0322 -0.0286 12 F :fxyz -0.0038 -0.0830 0.0138 13 F :fxyz 0.0216 0.9970 -0.1698 14 F :g500 0.0003 -0.0317 0.0076 15 F :g500 0.0003 -0.0317 0.0076 16 F :g500 -0.0052 -0.0283 0.0035 Total CPU time used in SIRIUS : 2.51 seconds Total wall time used in SIRIUS : 0.89 seconds Date and time (Linux) : Wed Jan 22 09:56:00 2020 Host name : nazare070.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster MP2 energy : -124.5241254059748996 Iter. 1: Coupled cluster CC2 energy : -124.5236161579524179 Iter. 2: Coupled cluster CC2 energy : -124.5302968544346527 Iter. 3: Coupled cluster CC2 energy : -124.5337122266442407 Iter. 4: Coupled cluster CC2 energy : -124.5342437579822956 Iter. 5: Coupled cluster CC2 energy : -124.5343396439707817 Iter. 6: Coupled cluster CC2 energy : -124.5344132179353096 Iter. 7: Coupled cluster CC2 energy : -124.5344313986399953 Iter. 8: Coupled cluster CC2 energy : -124.5344263249728129 Iter. 9: Coupled cluster CC2 energy : -124.5344257614563901 Iter. 10: Coupled cluster CC2 energy : -124.5344253385350015 Iter. 11: Coupled cluster CC2 energy : -124.5344251425550794 Iter. 12: Coupled cluster CC2 energy : -124.5344249390523288 Iter. 13: Coupled cluster CC2 energy : -124.5344248483907990 Iter. 14: Coupled cluster CC2 energy : -124.5344247909727784 Iter. 15: Coupled cluster CC2 energy : -124.5344247711766030 Iter. 16: Coupled cluster CC2 energy : -124.5344247681081384 CC2 energy converged to within 0.10D-07 is -124.534424768108 Final 2-norm of the CC vector function: 6.59398107D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0925597083 Total MP2 energy: -124.5241254060 Total CC2 energy: -124.5344247681 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.221 Start vector guessed from diagonal ... selected element no.222 Start vector guessed from diagonal ... selected element no.276 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2635888361 7.1726170935 2 0.2686725346 7.3109515661 3 0.3480555945 9.4710745084 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.270835931974304 @@ 1 2 -124.265752233491398 @@ 1 3 -124.186369173606664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1823 % Double Excitation Contribution : 8.8177 % ||T1||/||T2|| : 3.2157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.640277 | | 2 2 | 2 1 | 277 | | 0.202666 | | 3 3 | 1 1 | 307 | | -0.640251 | | 3 3 | 2 1 | 308 | | -0.202654 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 4 | 276 168 | 38118 | -0.061569 | | 3 1 3 1 | 1 3 1 4 | 307 168 | 47139 | 0.061566 | | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.093561 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.093558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.190979 Printed all double excitations greater than 0.059389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1963 % Double Excitation Contribution : 10.8037 % ||T1||/||T2|| : 2.8733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.609429 | | 2 2 | 2 1 | 277 | | 0.193810 | | 3 3 | 1 1 | 307 | | 0.609409 | | 3 3 | 2 1 | 308 | | 0.193799 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.090651 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.152769 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.090648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9261 Printed all single excitations greater than 0.188888 Printed all double excitations greater than 0.065738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2840 % Double Excitation Contribution : 4.7160 % ||T1||/||T2|| : 4.4949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.888605 | | 1 1 | 3 5 | 223 | | 0.248037 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.058175 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.046451 | | 2 1 2 1 | 1 2 1 4 | 276 167 | 38117 | 0.051047 | | 3 1 3 1 | 1 2 1 4 | 307 167 | 47138 | 0.051046 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.047883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9296 Printed all single excitations greater than 0.195227 Printed all double excitations greater than 0.043433 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.221 Start vector guessed from diagonal ... selected element no.222 Start vector guessed from diagonal ... selected element no.276 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2543222603 6.9204607369 2 0.2607995994 7.0967181018 3 0.2669785369 7.2648555436 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.280102507854835 @@ 1 2 -124.273625168681974 @@ 1 3 -124.267446231202015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7934 % Double Excitation Contribution (+/-): 1.6194 % / 1.5872 % ||T1||/||T2|| : 5.4941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.655009 | | 2 2 | 2 1 | 277 | | 0.203596 | | 3 3 | 1 1 | 307 | | 0.655046 | | 3 3 | 2 1 | 308 | | 0.203611 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.071745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.196767 Printed all double excitations greater than 0.035814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5440 % Double Excitation Contribution (+/-): 1.0383 % / 2.4177 % ||T1||/||T2|| : 5.2853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.658506 | | 2 2 | 2 1 | 277 | | 0.205110 | | 3 3 | 1 1 | 307 | | -0.658487 | | 3 3 | 2 1 | 308 | | -0.205113 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.080427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196514 Printed all double excitations greater than 0.037181 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1830 % Double Excitation Contribution (+/-): 0.2599 % / 0.5571 % ||T1||/||T2|| : 11.0183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.230730 | | 1 1 | 2 5 | 222 | | 0.762472 | | 1 1 | 3 5 | 223 | | 0.560465 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 9 4 3 | 167 119 | (-) 13980 | 0.003706 | | 1 1 1 1 | 2 1 4 4 | 167 166 | (-) 14027 | 0.005488 | | 1 1 1 1 | 3 1 4 4 | 168 166 | (-) 14194 | 0.006480 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | -0.004240 | | 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | 0.010124 | | 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | 0.009128 | | 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | -0.004501 | | 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | -0.009719 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (+) 24920 | -0.010737 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | -0.013016 | | 1 1 1 1 | 5 2 5 4 | 225 167 | (+) 25367 | 0.003964 | | 1 1 1 1 | 6 2 5 4 | 226 167 | (-) 25592 | 0.003637 | | 1 1 1 1 | 8 2 5 4 | 228 167 | (+) 26045 | -0.005440 | | 1 1 1 1 | 8 2 5 4 | 228 167 | (-) 26045 | -0.005058 | | 1 1 1 1 | 15 2 5 4 | 235 167 | (-) 27662 | -0.004234 | | 1 1 1 1 | 8 3 4 4 | 173 168 | (-) 15046 | 0.004936 | | 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | -0.004059 | | 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | -0.006237 | | 1 1 1 1 | 8 3 5 4 | 228 168 | (+) 26046 | -0.004094 | | 1 1 1 1 | 15 3 5 4 | 235 168 | (-) 27663 | -0.004976 | | 1 1 1 1 | 22 3 5 4 | 242 168 | (-) 29329 | 0.004399 | | 1 1 1 1 | 8 5 5 4 | 228 170 | (+) 26048 | 0.003622 | | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.013340 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.004436 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.008072 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.006941 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.006853 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.007305 | | 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.005735 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.005875 | | 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | 0.006938 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.005829 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.016067 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.014287 | | 2 1 2 1 | 2 2 1 4 | 277 167 | (+) 38393 | 0.004561 | | 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | 0.004042 | | 2 1 2 1 | 3 2 1 4 | 278 167 | (+) 38670 | 0.006895 | | 2 1 2 1 | 3 2 1 4 | 278 167 | (-) 38670 | 0.007765 | | 2 1 2 1 | 5 2 1 4 | 280 167 | (+) 39227 | 0.007014 | | 2 1 2 1 | 5 2 1 4 | 280 167 | (-) 39227 | 0.007661 | | 2 1 2 1 | 6 2 1 4 | 281 167 | (-) 39507 | -0.004016 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | 0.012294 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | 0.005355 | | 2 1 2 1 | 2 3 1 4 | 277 168 | (+) 38394 | 0.003860 | | 2 1 2 1 | 3 3 1 4 | 278 168 | (+) 38671 | 0.004106 | | 2 1 2 1 | 3 3 1 4 | 278 168 | (-) 38671 | 0.004594 | | 2 1 2 1 | 5 3 1 4 | 280 168 | (+) 39228 | 0.003995 | | 2 1 2 1 | 5 3 1 4 | 280 168 | (-) 39228 | 0.004427 | | 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | 0.006890 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | 0.004522 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | 0.007366 | | 2 1 2 1 | 5 3 1 5 | 280 223 | (-) 39283 | 0.004617 | | 2 1 2 1 | 1 5 1 5 | 276 225 | (-) 38175 | -0.004745 | | 2 1 2 1 | 1 8 1 5 | 276 228 | (-) 38178 | 0.003804 | | 2 1 2 1 | 5 8 1 5 | 280 228 | (-) 39288 | 0.004087 | | 2 1 2 1 | 1 13 1 5 | 276 233 | (-) 38183 | 0.003695 | | 2 1 2 1 | 1 15 1 5 | 276 235 | (-) 38185 | 0.004284 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.005829 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.016066 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.014287 | | 3 1 3 1 | 2 2 1 4 | 308 167 | (+) 47445 | 0.004561 | | 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | 0.004042 | | 3 1 3 1 | 3 2 1 4 | 309 167 | (+) 47753 | 0.006895 | | 3 1 3 1 | 3 2 1 4 | 309 167 | (-) 47753 | 0.007765 | | 3 1 3 1 | 5 2 1 4 | 311 167 | (+) 48372 | 0.007014 | | 3 1 3 1 | 5 2 1 4 | 311 167 | (-) 48372 | 0.007661 | | 3 1 3 1 | 6 2 1 4 | 312 167 | (-) 48683 | -0.004016 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | 0.012293 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | 0.005355 | | 3 1 3 1 | 2 3 1 4 | 308 168 | (+) 47446 | 0.003860 | | 3 1 3 1 | 3 3 1 4 | 309 168 | (+) 47754 | 0.004106 | | 3 1 3 1 | 3 3 1 4 | 309 168 | (-) 47754 | 0.004594 | | 3 1 3 1 | 5 3 1 4 | 311 168 | (+) 48373 | 0.003995 | | 3 1 3 1 | 5 3 1 4 | 311 168 | (-) 48373 | 0.004427 | | 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | 0.006890 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | 0.004522 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | 0.007365 | | 3 1 3 1 | 5 3 1 5 | 311 223 | (-) 48428 | 0.004617 | | 3 1 3 1 | 1 5 1 5 | 307 225 | (-) 47196 | -0.004745 | | 3 1 3 1 | 1 8 1 5 | 307 228 | (-) 47199 | 0.003804 | | 3 1 3 1 | 5 8 1 5 | 311 228 | (-) 48433 | 0.004087 | | 3 1 3 1 | 1 13 1 5 | 307 233 | (-) 47204 | 0.003695 | | 3 1 3 1 | 1 15 1 5 | 307 235 | (-) 47206 | 0.004284 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.010672 | | 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | 0.005876 | | 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | 0.005049 | | 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | 0.004321 | | 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | 0.008406 | | 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | -0.005066 | | 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | -0.005640 | | 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | -0.003736 | | 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | 0.005876 | | 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | 0.005050 | | 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | 0.004321 | | 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | 0.008406 | | 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | -0.005066 | | 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | -0.005640 | | 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | -0.003736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.003615 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2097512317 5.7076213550 2 0.3817416601 10.3877189824 3 0.3976149901 10.8196542624 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.324673536383187 @@ 2 2 -124.152683107991578 @@ 2 3 -124.136809778037843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5180 % Double Excitation Contribution : 4.4820 % ||T1||/||T2|| : 4.6164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.904352 | | 2 1 | 2 5 | 126 | | 0.278002 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 30 4 3 | 95 140 | 31509 | 0.049439 | | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.055073 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.053033 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.060785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.195467 Printed all double excitations greater than 0.042342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8861 % Double Excitation Contribution : 8.1139 % ||T1||/||T2|| : 3.3652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | 0.294764 | | 1 2 | 2 1 | 157 | | 0.753306 | | 1 2 | 3 1 | 158 | | 0.317471 | | 2 1 | 1 4 | 94 | | -0.354082 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 14 3 5 | 82 234 | 52740 | -0.058362 | | 2 1 1 1 | 13 14 5 5 | 137 234 | 52795 | 0.064908 | | 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.098022 | | 4 1 3 1 | 11 14 1 5 | 221 234 | 52879 | -0.081708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.191714 Printed all double excitations greater than 0.056970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1522 % Double Excitation Contribution : 7.8478 % ||T1||/||T2|| : 3.4267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 157 | | 0.348928 | | 2 1 | 1 4 | 94 | | 0.766699 | | 2 1 | 2 4 | 95 | | 0.241287 | | 2 1 | 1 5 | 125 | | 0.277325 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.059003 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.061909 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.066860 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.057673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9273 Printed all single excitations greater than 0.191992 Printed all double excitations greater than 0.056028 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1110200697 3.0210097717 2 0.3460094418 9.4153958613 3 0.3704868735 10.0814606598 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.423404698406159 @@ 2 2 -124.188415326299847 @@ 2 3 -124.163937894598590 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5320 % Double Excitation Contribution (+/-): 0.1140 % / 0.3540 % ||T1||/||T2|| : 14.5838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.907917 | | 2 1 | 2 5 | 126 | | 0.382887 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | -0.014028 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.014866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199531 Printed all double excitations greater than 0.013682 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2409 % Double Excitation Contribution (+/-): 0.7806 % / 1.9785 % ||T1||/||T2|| : 5.9366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.880714 | | 2 1 | 2 4 | 95 | | 0.315692 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.036913 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.040088 | | 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.042235 | | 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.042762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.197222 Printed all double excitations greater than 0.033221 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3475 % Double Excitation Contribution (+/-): 0.7422 % / 1.9103 % ||T1||/||T2|| : 6.0581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | -0.291369 | | 1 2 | 2 1 | 157 | | -0.816420 | | 1 2 | 3 1 | 158 | | -0.381059 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 14 5 5 | 137 234 | (-) 52795 | 0.032862 | | 1 1 2 1 | 35 14 1 5 | 190 234 | (-) 52848 | -0.049122 | | 4 1 3 1 | 11 14 1 5 | 221 234 | (+) 52879 | 0.038270 | | 4 1 3 1 | 11 14 1 5 | 221 234 | (-) 52879 | -0.043420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.197330 Printed all double excitations greater than 0.032573 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2097512317 5.7076213550 2 0.3817416601 10.3877189824 3 0.3976149901 10.8196542624 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.324673536383202 @@ 3 2 -124.152683107991592 @@ 3 3 -124.136809778037858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5180 % Double Excitation Contribution : 4.4820 % ||T1||/||T2|| : 4.6164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.904352 | | 3 1 | 2 5 | 126 | | 0.278002 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 30 4 3 | 95 140 | 31509 | 0.049439 | | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.055073 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.060785 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.053033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.195467 Printed all double excitations greater than 0.042342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8861 % Double Excitation Contribution : 8.1139 % ||T1||/||T2|| : 3.3652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | 0.294764 | | 1 3 | 2 1 | 173 | | 0.753306 | | 1 3 | 3 1 | 174 | | 0.317471 | | 3 1 | 1 4 | 94 | | -0.354082 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 38 2 5 | 50 258 | 58132 | -0.058362 | | 3 1 1 1 | 12 38 4 5 | 105 258 | 58187 | 0.064908 | | 4 1 2 1 | 3 38 1 5 | 158 258 | 58240 | -0.081708 | | 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.098022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.191714 Printed all double excitations greater than 0.056970 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1522 % Double Excitation Contribution : 7.8478 % ||T1||/||T2|| : 3.4267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 173 | | 0.348928 | | 3 1 | 1 4 | 94 | | 0.766699 | | 3 1 | 2 4 | 95 | | 0.241287 | | 3 1 | 1 5 | 125 | | 0.277325 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.066860 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.061909 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.059003 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.057673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9273 Printed all single excitations greater than 0.191992 Printed all double excitations greater than 0.056028 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1110200697 3.0210097717 2 0.3460094418 9.4153958613 3 0.3704868735 10.0814606598 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.423404698406159 @@ 3 2 -124.188415326299847 @@ 3 3 -124.163937894598604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5320 % Double Excitation Contribution (+/-): 0.1140 % / 0.3540 % ||T1||/||T2|| : 14.5838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.907917 | | 3 1 | 2 5 | 126 | | 0.382887 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | -0.014028 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.014866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199531 Printed all double excitations greater than 0.013682 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2409 % Double Excitation Contribution (+/-): 0.7806 % / 1.9785 % ||T1||/||T2|| : 5.9366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.880714 | | 3 1 | 2 4 | 95 | | 0.315692 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.036913 | | 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.042762 | | 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.042235 | | 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.040088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.197222 Printed all double excitations greater than 0.033221 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3475 % Double Excitation Contribution (+/-): 0.7422 % / 1.9103 % ||T1||/||T2|| : 6.0581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | -0.291369 | | 1 3 | 2 1 | 173 | | -0.816420 | | 1 3 | 3 1 | 174 | | -0.381059 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 38 4 5 | 105 258 | (-) 58187 | 0.032862 | | 4 1 2 1 | 3 38 1 5 | 158 258 | (-) 58240 | -0.043420 | | 1 1 3 1 | 18 38 1 5 | 189 258 | (-) 58271 | -0.049122 | | 3 1 2 2 | 29 23 1 1 | 109 178 | (+) 101405 | -0.038270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.197330 Printed all double excitations greater than 0.032573 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2635890423 7.1726227042 2 0.2651416756 7.2148720043 3 0.4958816011 13.4936247703 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.270835725785574 @@ 4 2 -124.269283092529179 @@ 4 3 -124.038543167002501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5475 % Double Excitation Contribution : 10.4525 % ||T1||/||T2|| : 2.9270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.634498 | | 2 3 | 2 1 | 113 | | 0.200838 | | 3 2 | 1 1 | 81 | | 0.634498 | | 3 2 | 2 1 | 82 | | 0.200838 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.089071 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.089071 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.096363 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.096363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.189259 Printed all double excitations greater than 0.064661 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1838 % Double Excitation Contribution : 9.8162 % ||T1||/||T2|| : 3.0311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.636972 | | 2 3 | 2 1 | 113 | | -0.200268 | | 3 2 | 1 1 | 81 | | 0.636972 | | 3 2 | 2 1 | 82 | | 0.200268 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.085733 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.085733 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.085733 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.085733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.189930 Printed all double excitations greater than 0.062661 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9037 % Double Excitation Contribution : 10.0963 % ||T1||/||T2|| : 2.9841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.207541 | | 2 3 | 2 1 | 113 | | -0.630196 | | 3 2 | 1 1 | 81 | | 0.207541 | | 3 2 | 2 1 | 82 | | -0.630196 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.092525 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.083246 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.083246 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.092525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.189635 Printed all double excitations greater than 0.063549 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2608004437 7.0967410762 2 0.2648087635 7.2058130061 3 0.4965409422 13.5115663530 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.273624324386759 @@ 4 2 -124.269616004594454 @@ 4 3 -124.037883825951965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5440 % Double Excitation Contribution (+/-): 1.0383 % / 2.4177 % ||T1||/||T2|| : 5.2854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.658497 | | 2 3 | 2 1 | 113 | | 0.205109 | | 3 2 | 1 1 | 81 | | 0.658497 | | 3 2 | 2 1 | 82 | | 0.205109 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.038318 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.038318 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.042110 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.042110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196514 Printed all double excitations greater than 0.037181 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2969 % Double Excitation Contribution (+/-): 1.0648 % / 2.6383 % ||T1||/||T2|| : 5.0995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.658495 | | 2 3 | 2 1 | 113 | | -0.205908 | | 3 2 | 1 1 | 81 | | 0.658495 | | 3 2 | 2 1 | 82 | | 0.205908 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.040496 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.040496 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.048077 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.048077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.196262 Printed all double excitations greater than 0.038487 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0518 % Double Excitation Contribution (+/-): 1.3134 % / 2.6348 % ||T1||/||T2|| : 4.9323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.209266 | | 2 3 | 2 1 | 113 | | -0.653193 | | 3 2 | 1 1 | 81 | | 0.209266 | | 3 2 | 2 1 | 82 | | -0.653193 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.047745 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.042939 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.042939 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.047745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.196012 Printed all double excitations greater than 0.039740 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -124.5344247681081384 Iter. 1: Coupled cluster CCSD energy : -124.5200340625383006 Iter. 2: Coupled cluster CCSD energy : -124.5290494857506332 Iter. 3: Coupled cluster CCSD energy : -124.5351220240480075 Iter. 4: Coupled cluster CCSD energy : -124.5343329381367283 Iter. 5: Coupled cluster CCSD energy : -124.5344092624035994 Iter. 6: Coupled cluster CCSD energy : -124.5343159724867377 Iter. 7: Coupled cluster CCSD energy : -124.5342832575444163 Iter. 8: Coupled cluster CCSD energy : -124.5342770952183855 Iter. 9: Coupled cluster CCSD energy : -124.5342786910673567 Iter. 10: Coupled cluster CCSD energy : -124.5342768940761715 Iter. 11: Coupled cluster CCSD energy : -124.5342770811178781 Iter. 12: Coupled cluster CCSD energy : -124.5342769770632430 Iter. 13: Coupled cluster CCSD energy : -124.5342769972492789 Iter. 14: Coupled cluster CCSD energy : -124.5342769071715594 Iter. 15: Coupled cluster CCSD energy : -124.5342768963374169 Iter. 16: Coupled cluster CCSD energy : -124.5342769118876589 Iter. 17: Coupled cluster CCSD energy : -124.5342769128071723 CCSD energy converged to within 0.10D-07 is -124.534276912807 Final 2-norm of the CC vector function: 3.89651596D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0925597083 Total RSTAR energy: -124.5344247681 Total CCSD energy: -124.5342769128 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2932306138 7.9792108947 2 0.3128404676 8.5128221595 3 0.3616740656 9.8416519572 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.241046298991776 @@ 1 2 -124.221436445235668 @@ 1 3 -124.172602847228859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8778 % Double Excitation Contribution : 8.1222 % ||T1||/||T2|| : 3.3633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.642921 | | 2 2 | 2 1 | 277 | | 0.196743 | | 3 3 | 1 1 | 307 | | -0.642921 | | 3 3 | 2 1 | 308 | | -0.196743 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.062831 | | 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | -0.062831 | | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.057051 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.057051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.191706 Printed all double excitations greater than 0.056999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0105 % Double Excitation Contribution : 6.9895 % ||T1||/||T2|| : 3.6479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.447930 | | 1 1 | 3 5 | 223 | | 0.254940 | | 2 2 | 1 1 | 276 | | 0.537524 | | 3 3 | 1 1 | 307 | | 0.537524 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.070623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9211 Printed all single excitations greater than 0.192884 Printed all double excitations greater than 0.052875 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2103 % Double Excitation Contribution : 8.7897 % ||T1||/||T2|| : 3.2213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | -0.246555 | | 1 1 | 2 5 | 222 | | 0.724469 | | 2 2 | 1 1 | 276 | | -0.344346 | | 3 3 | 1 1 | 307 | | -0.344346 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.060255 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.064967 | | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.071128 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.087620 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.071128 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.087620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9253 Printed all single excitations greater than 0.191008 Printed all double excitations greater than 0.059295 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2716557691 7.3921295068 2 0.2791858579 7.5970336461 3 0.2885379151 7.8515160659 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.262621143673357 @@ 1 2 -124.255091054876118 @@ 1 3 -124.245738997746514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0074 % Double Excitation Contribution (+/-): 0.1866 % / 0.8060 % ||T1||/||T2|| : 9.9870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.216432 | | 1 1 | 2 5 | 222 | | 0.766358 | | 1 1 | 3 5 | 223 | | 0.573477 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 167 166 | (-) 14027 | 0.004579 | | 1 1 1 1 | 3 1 4 4 | 168 166 | (-) 14194 | 0.006446 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | -0.005682 | | 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | 0.009209 | | 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | 0.008427 | | 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | -0.006192 | | 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | -0.012162 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (+) 24920 | -0.010948 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | -0.016444 | | 1 1 1 1 | 5 2 5 4 | 225 167 | (+) 25367 | 0.004563 | | 1 1 1 1 | 6 2 5 4 | 226 167 | (-) 25592 | 0.004565 | | 1 1 1 1 | 8 2 5 4 | 228 167 | (+) 26045 | -0.005415 | | 1 1 1 1 | 8 2 5 4 | 228 167 | (-) 26045 | -0.005561 | | 1 1 1 1 | 15 2 5 4 | 235 167 | (-) 27662 | -0.004034 | | 1 1 1 1 | 8 3 4 4 | 173 168 | (-) 15046 | 0.004827 | | 1 1 1 1 | 1 3 5 4 | 221 168 | (-) 24478 | -0.005701 | | 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | -0.005478 | | 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | -0.008466 | | 1 1 1 1 | 5 3 5 4 | 225 168 | (+) 25368 | -0.004136 | | 1 1 1 1 | 6 3 5 4 | 226 168 | (-) 25593 | 0.004907 | | 1 1 1 1 | 8 3 5 4 | 228 168 | (+) 26046 | -0.004022 | | 1 1 1 1 | 15 3 5 4 | 235 168 | (-) 27663 | -0.005126 | | 1 1 1 1 | 22 3 5 4 | 242 168 | (-) 29329 | 0.004587 | | 1 1 1 1 | 3 5 5 4 | 223 170 | (-) 24923 | -0.004099 | | 1 1 1 1 | 8 5 5 4 | 228 170 | (+) 26048 | 0.004056 | | 1 1 1 1 | 8 5 5 4 | 228 170 | (-) 26048 | -0.004228 | | 1 1 1 1 | 3 7 5 4 | 223 172 | (-) 24925 | 0.004298 | | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.015679 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.005883 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.014029 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.009334 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.008277 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.010286 | | 1 1 1 1 | 9 2 5 5 | 229 222 | (-) 26328 | 0.004577 | | 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.008824 | | 1 1 1 1 | 13 2 5 5 | 233 222 | (-) 27250 | 0.005514 | | 1 1 1 1 | 15 2 5 5 | 235 222 | (-) 27717 | 0.004370 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.008983 | | 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | -0.004364 | | 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | 0.010097 | | 1 1 1 1 | 13 8 5 5 | 233 228 | (-) 27256 | 0.004258 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.010831 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.014580 | | 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | 0.005370 | | 2 1 2 1 | 3 2 1 4 | 278 167 | (+) 38670 | 0.005574 | | 2 1 2 1 | 3 2 1 4 | 278 167 | (-) 38670 | 0.006905 | | 2 1 2 1 | 5 2 1 4 | 280 167 | (+) 39227 | 0.004727 | | 2 1 2 1 | 5 2 1 4 | 280 167 | (-) 39227 | 0.006071 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | 0.008175 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | 0.011016 | | 2 1 2 1 | 3 3 1 4 | 278 168 | (+) 38671 | 0.004391 | | 2 1 2 1 | 3 3 1 4 | 278 168 | (-) 38671 | 0.005456 | | 2 1 2 1 | 5 3 1 4 | 280 168 | (-) 39228 | 0.004556 | | 2 1 2 1 | 1 2 1 5 | 276 222 | (+) 38172 | 0.005740 | | 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | 0.007238 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | 0.005427 | | 2 1 2 1 | 5 3 1 5 | 280 223 | (-) 39283 | 0.004790 | | 2 1 2 1 | 1 5 1 5 | 276 225 | (+) 38175 | -0.004085 | | 2 1 2 1 | 5 8 1 5 | 280 228 | (-) 39288 | 0.004542 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.010831 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.014580 | | 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | 0.005370 | | 3 1 3 1 | 3 2 1 4 | 309 167 | (+) 47753 | 0.005574 | | 3 1 3 1 | 3 2 1 4 | 309 167 | (-) 47753 | 0.006905 | | 3 1 3 1 | 5 2 1 4 | 311 167 | (+) 48372 | 0.004727 | | 3 1 3 1 | 5 2 1 4 | 311 167 | (-) 48372 | 0.006071 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | 0.008175 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | 0.011016 | | 3 1 3 1 | 3 3 1 4 | 309 168 | (+) 47754 | 0.004391 | | 3 1 3 1 | 3 3 1 4 | 309 168 | (-) 47754 | 0.005456 | | 3 1 3 1 | 5 3 1 4 | 311 168 | (-) 48373 | 0.004556 | | 3 1 3 1 | 1 2 1 5 | 307 222 | (+) 47193 | 0.005740 | | 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | 0.007238 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | 0.005427 | | 3 1 3 1 | 5 3 1 5 | 311 223 | (-) 48428 | 0.004790 | | 3 1 3 1 | 1 5 1 5 | 307 225 | (+) 47196 | -0.004085 | | 3 1 3 1 | 5 8 1 5 | 311 228 | (-) 48433 | 0.004542 | | 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | 0.011784 | | 2 2 1 1 | 2 1 5 4 | 126 94 | (-) 64922 | 0.005995 | | 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | 0.009521 | | 2 2 1 1 | 6 1 5 4 | 130 94 | (-) 65432 | -0.006485 | | 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | 0.007799 | | 2 2 1 1 | 2 2 5 4 | 126 95 | (-) 64923 | 0.004242 | | 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | 0.005988 | | 2 2 1 1 | 6 2 5 4 | 130 95 | (-) 65433 | -0.004640 | | 2 2 1 1 | 1 3 5 4 | 125 96 | (-) 64799 | 0.004709 | | 2 2 1 1 | 1 6 5 4 | 125 99 | (-) 64802 | -0.005089 | | 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | 0.012962 | | 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | -0.007052 | | 2 2 1 1 | 8 1 5 5 | 132 125 | (-) 65724 | -0.004038 | | 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | 0.006744 | | 2 2 1 1 | 6 2 5 5 | 130 126 | (-) 65464 | -0.004113 | | 1 2 2 1 | 2 1 1 4 | 157 94 | (-) 69293 | -0.004700 | | 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | -0.008902 | | 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | -0.005792 | | 1 2 2 1 | 2 2 1 5 | 157 126 | (-) 69325 | -0.004846 | | 1 2 2 1 | 3 2 1 5 | 158 126 | (-) 69482 | -0.004149 | | 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | 0.011784 | | 3 3 1 1 | 2 1 5 4 | 126 94 | (-) 90573 | 0.005995 | | 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | 0.009521 | | 3 3 1 1 | 6 1 5 4 | 130 94 | (-) 91083 | -0.006485 | | 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | 0.007799 | | 3 3 1 1 | 2 2 5 4 | 126 95 | (-) 90574 | 0.004242 | | 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | 0.005988 | | 3 3 1 1 | 6 2 5 4 | 130 95 | (-) 91084 | -0.004640 | | 3 3 1 1 | 1 3 5 4 | 125 96 | (-) 90450 | 0.004709 | | 3 3 1 1 | 1 6 5 4 | 125 99 | (-) 90453 | -0.005089 | | 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | 0.012962 | | 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | -0.007052 | | 3 3 1 1 | 8 1 5 5 | 132 125 | (-) 91375 | -0.004038 | | 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | 0.006744 | | 3 3 1 1 | 6 2 5 5 | 130 126 | (-) 91115 | -0.004113 | | 1 3 3 1 | 2 1 1 4 | 173 94 | (-) 97576 | -0.004700 | | 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | -0.008902 | | 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | -0.005792 | | 1 3 3 1 | 2 2 1 5 | 173 126 | (-) 97608 | -0.004846 | | 1 3 3 1 | 3 2 1 5 | 174 126 | (-) 97781 | -0.004149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199005 Printed all double excitations greater than 0.003985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5589 % Double Excitation Contribution (+/-): 0.9947 % / 1.4465 % ||T1||/||T2|| : 6.3218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.653590 | | 3 3 | 1 1 | 307 | | 0.653590 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.033793 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.033793 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.038039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9263 Printed all single excitations greater than 0.197544 Printed all double excitations greater than 0.031248 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3986 % Double Excitation Contribution (+/-): 0.7450 % / 1.8564 % ||T1||/||T2|| : 6.1188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.660892 | | 2 2 | 2 1 | 277 | | 0.199878 | | 3 3 | 1 1 | 307 | | -0.660891 | | 3 3 | 2 1 | 308 | | -0.199878 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.033088 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.032902 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.033088 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | 0.032902 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.045619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.197381 Printed all double excitations greater than 0.032258 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2140222914 5.8238428005 2 0.3912549307 10.6465882443 3 0.4072545251 11.0819593537 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.320254621417519 @@ 2 2 -124.143021982071645 @@ 2 3 -124.127022387707456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9495 % Double Excitation Contribution : 6.0505 % ||T1||/||T2|| : 3.9405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.899795 | | 2 1 | 2 5 | 126 | | 0.283315 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.067907 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.062050 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.075219 | | 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.051079 | | 3 3 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.051079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.193855 Printed all double excitations greater than 0.049195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8775 % Double Excitation Contribution : 9.1225 % ||T1||/||T2|| : 3.1563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | 0.221852 | | 1 2 | 2 1 | 157 | | 0.709739 | | 1 2 | 3 1 | 158 | | 0.379687 | | 2 1 | 1 4 | 94 | | -0.402657 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.066727 | | 2 1 1 1 | 12 14 5 5 | 136 234 | 52794 | 0.067233 | | 2 1 1 1 | 13 14 5 5 | 137 234 | 52795 | 0.081290 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.073597 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.067695 | | 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.060524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.190659 Printed all double excitations greater than 0.060407 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8651 % Double Excitation Contribution : 10.1349 % ||T1||/||T2|| : 2.9777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 157 | | 0.402288 | | 1 2 | 3 1 | 158 | | 0.214115 | | 2 1 | 1 4 | 94 | | 0.716832 | | 2 1 | 2 4 | 95 | | 0.220109 | | 2 1 | 1 5 | 125 | | 0.240069 | | 2 1 | 2 5 | 126 | | -0.194550 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.074394 | | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.075154 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.078304 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.110456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.189594 Printed all double excitations greater than 0.063671 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1181268274 3.2143944846 2 0.3562693201 9.6945813527 3 0.3783744414 10.2960923011 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.416150085452855 @@ 2 2 -124.178007592660634 @@ 2 3 -124.155902471372642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3967 % Double Excitation Contribution (+/-): 0.0916 % / 0.5116 % ||T1||/||T2|| : 12.8361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.906716 | | 2 1 | 2 5 | 126 | | 0.382584 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.016217 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.021256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199396 Printed all double excitations greater than 0.015534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2497 % Double Excitation Contribution (+/-): 0.5033 % / 2.2470 % ||T1||/||T2|| : 5.9464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 157 | | 0.225024 | | 2 1 | 1 4 | 94 | | 0.859403 | | 2 1 | 2 4 | 95 | | 0.312090 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.034135 | | 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.051563 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.033657 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.040824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.197230 Printed all double excitations greater than 0.033168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7175 % Double Excitation Contribution (+/-): 0.3928 % / 1.8897 % ||T1||/||T2|| : 6.5430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | -0.229659 | | 1 2 | 2 1 | 157 | | -0.778018 | | 1 2 | 3 1 | 158 | | -0.444381 | | 2 1 | 1 4 | 94 | | 0.241798 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 14 5 5 | 137 234 | (-) 52795 | 0.040109 | | 1 1 2 1 | 35 14 1 5 | 190 234 | (-) 52848 | -0.031836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.197704 Printed all double excitations greater than 0.030216 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2140222914 5.8238428005 2 0.3912549307 10.6465882443 3 0.4072545251 11.0819593537 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.320254621417504 @@ 3 2 -124.143021982071645 @@ 3 3 -124.127022387707441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9495 % Double Excitation Contribution : 6.0505 % ||T1||/||T2|| : 3.9405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.899795 | | 3 1 | 2 5 | 126 | | 0.283315 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.067907 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.062050 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.075219 | | 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.051079 | | 3 2 2 1 | 25 10 1 4 | 105 103 | 90751 | 0.051079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.193855 Printed all double excitations greater than 0.049195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8775 % Double Excitation Contribution : 9.1225 % ||T1||/||T2|| : 3.1563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | 0.221852 | | 1 3 | 2 1 | 173 | | 0.709739 | | 1 3 | 3 1 | 174 | | 0.379687 | | 3 1 | 1 4 | 94 | | -0.402657 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.066727 | | 3 1 1 1 | 11 38 4 5 | 104 258 | 58186 | 0.067233 | | 3 1 1 1 | 12 38 4 5 | 105 258 | 58187 | 0.081290 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.073597 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.067695 | | 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.060524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9426 Printed all single excitations greater than 0.190659 Printed all double excitations greater than 0.060407 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8651 % Double Excitation Contribution : 10.1349 % ||T1||/||T2|| : 2.9777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 173 | | 0.402288 | | 1 3 | 3 1 | 174 | | 0.214115 | | 3 1 | 1 4 | 94 | | 0.716832 | | 3 1 | 2 4 | 95 | | 0.220109 | | 3 1 | 1 5 | 125 | | 0.240069 | | 3 1 | 2 5 | 126 | | -0.194550 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | 0.074394 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.075154 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.078304 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.110456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.189594 Printed all double excitations greater than 0.063671 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1181268274 3.2143944846 2 0.3562693201 9.6945813527 3 0.3783744414 10.2960923011 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.416150085452841 @@ 3 2 -124.178007592660620 @@ 3 3 -124.155902471372656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3967 % Double Excitation Contribution (+/-): 0.0916 % / 0.5116 % ||T1||/||T2|| : 12.8361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.906716 | | 3 1 | 2 5 | 126 | | 0.382584 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.016217 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.021256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199396 Printed all double excitations greater than 0.015534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2497 % Double Excitation Contribution (+/-): 0.5033 % / 2.2470 % ||T1||/||T2|| : 5.9464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 173 | | 0.225024 | | 3 1 | 1 4 | 94 | | 0.859403 | | 3 1 | 2 4 | 95 | | 0.312090 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.034135 | | 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.051563 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.033657 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.040824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.197230 Printed all double excitations greater than 0.033168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7175 % Double Excitation Contribution (+/-): 0.3928 % / 1.8897 % ||T1||/||T2|| : 6.5430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | -0.229659 | | 1 3 | 2 1 | 173 | | -0.778018 | | 1 3 | 3 1 | 174 | | -0.444381 | | 3 1 | 1 4 | 94 | | 0.241798 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 38 4 5 | 105 258 | (-) 58187 | 0.040109 | | 1 1 3 1 | 18 38 1 5 | 189 258 | (-) 58271 | -0.031836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.197704 Printed all double excitations greater than 0.030216 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2932315507 7.9792363890 2 0.2959402206 8.0529430447 3 0.4167983138 11.3416590554 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.241045362092990 @@ 4 2 -124.238336692252361 @@ 4 3 -124.117478598986338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8697 % Double Excitation Contribution : 9.1303 % ||T1||/||T2|| : 3.1548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.639378 | | 2 3 | 2 1 | 113 | | 0.195678 | | 3 2 | 1 1 | 81 | | 0.639378 | | 3 2 | 2 1 | 82 | | 0.195678 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.091341 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.062481 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.062481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.190651 Printed all double excitations greater than 0.060433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6333 % Double Excitation Contribution : 7.3667 % ||T1||/||T2|| : 3.5461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.645944 | | 2 3 | 2 1 | 113 | | -0.196418 | | 3 2 | 1 1 | 81 | | 0.645944 | | 3 2 | 2 1 | 82 | | 0.196418 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.063345 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.063345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.192492 Printed all double excitations greater than 0.054283 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.4979 % Double Excitation Contribution : 85.5021 % ||T1||/||T2|| : 0.4118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.087495 | | 3 2 | 1 1 | 81 | | 0.087495 | | 4 1 | 1 5 | 65 | | -0.338875 | | 4 1 | 2 5 | 66 | | 0.105763 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.777256 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.300246 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.300246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.076152 Printed all double excitations greater than 0.184935 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2885374043 7.8515021683 2 0.2926960890 7.9646657355 3 0.4004451491 10.8966668074 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.245739508470905 @@ 4 2 -124.241580823771329 @@ 4 3 -124.133831763699902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3986 % Double Excitation Contribution (+/-): 0.7450 % / 1.8564 % ||T1||/||T2|| : 6.1189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.660897 | | 2 3 | 2 1 | 113 | | 0.199861 | | 3 2 | 1 1 | 81 | | 0.660897 | | 3 2 | 2 1 | 82 | | 0.199861 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.033088 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.032904 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.033088 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.032904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.197381 Printed all double excitations greater than 0.032258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7633 % Double Excitation Contribution (+/-): 0.7600 % / 2.4767 % ||T1||/||T2|| : 5.4677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.660088 | | 2 3 | 2 1 | 113 | | -0.200583 | | 3 2 | 1 1 | 81 | | 0.660088 | | 3 2 | 2 1 | 82 | | 0.200583 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.053049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.196737 Printed all double excitations greater than 0.035982 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.7234 % Double Excitation Contribution (+/-): 2.7516 % / 88.5250 % ||T1||/||T2|| : 0.3091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.200079 | | 3 2 | 1 1 | 81 | | 0.200079 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.784236 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.320358 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.320358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.059071 Printed all double excitations greater than 0.191078 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -124.5342769128071723 Iter. 1: Coupled cluster CC3 energy : -124.5525748822631016 Iter. 2: Coupled cluster CC3 energy : -124.5516023284726685 Iter. 3: Coupled cluster CC3 energy : -124.5526398865128641 Iter. 4: Coupled cluster CC3 energy : -124.5531751333459880 Iter. 5: Coupled cluster CC3 energy : -124.5531466445892761 Iter. 6: Coupled cluster CC3 energy : -124.5531083761823226 Iter. 7: Coupled cluster CC3 energy : -124.5531211057991783 Iter. 8: Coupled cluster CC3 energy : -124.5531191413627425 Iter. 9: Coupled cluster CC3 energy : -124.5531190432952826 Iter. 10: Coupled cluster CC3 energy : -124.5531192187917355 Iter. 11: Coupled cluster CC3 energy : -124.5531192151468787 CC3 energy converged to within 0.10D-07 is -124.553119215147 Final 2-norm of the CC vector function: 2.25758021D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0925597083 Total RSTAR energy: -124.5342769128 Total CC3 energy: -124.5531192151 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.361674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2738422750 7.4516273579 2 0.2859047140 7.7798630197 3 0.3506351595 9.5412680431 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.279276940149956 @@ 1 2 -124.267214501160197 @@ 1 3 -124.202484055632070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0704 % Double Excitation Contribution : 14.9296 % ||T1||/||T2|| : 2.3871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.614626 | | 2 2 | 2 1 | 277 | | 0.202649 | | 3 3 | 1 1 | 307 | | -0.614626 | | 3 3 | 2 1 | 308 | | -0.202649 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.092109 | | 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | -0.092109 | | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.104247 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.104247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.184467 Printed all double excitations greater than 0.077278 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6106 % Double Excitation Contribution : 16.3894 % ||T1||/||T2|| : 2.2587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.339281 | | 1 1 | 3 5 | 223 | | 0.216349 | | 2 2 | 1 1 | 276 | | 0.533524 | | 3 3 | 1 1 | 307 | | 0.533524 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.098056 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.177949 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.098056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8844 Printed all single excitations greater than 0.182878 Printed all double excitations greater than 0.080968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8024 % Double Excitation Contribution : 12.1976 % ||T1||/||T2|| : 2.6830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | -0.238658 | | 1 1 | 2 5 | 222 | | 0.811808 | | 1 1 | 3 5 | 223 | | 0.218869 | | 2 2 | 1 1 | 276 | | -0.191479 | | 3 3 | 1 1 | 307 | | -0.191479 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.072988 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.076020 | | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.095398 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.106503 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.095398 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.106503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.187406 Printed all double excitations greater than 0.069850 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= 0.350635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273989 7.455625 2 0.286170 7.787089 3 0.350711 9.543331 Converged root to diff. -0.000076 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.202408239694179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1293 % Double Excitation Contribution : 14.8707 % ||T1||/||T2|| : 2.3926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.614855 | | 2 2 | 2 1 | 277 | | 0.202672 | | 3 3 | 1 1 | 307 | | -0.614855 | | 3 3 | 2 1 | 308 | | -0.202672 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.091913 | | 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | -0.091913 | | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.103817 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.103817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9363 Printed all single excitations greater than 0.184531 Printed all double excitations greater than 0.077125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.7212 % Double Excitation Contribution : 16.2788 % ||T1||/||T2|| : 2.2678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.339785 | | 1 1 | 3 5 | 223 | | 0.216498 | | 2 2 | 1 1 | 276 | | 0.533889 | | 3 3 | 1 1 | 307 | | 0.533889 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.097561 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.176782 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.097561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8847 Printed all single excitations greater than 0.182999 Printed all double excitations greater than 0.080694 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8207 % Double Excitation Contribution : 12.1793 % ||T1||/||T2|| : 2.6853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | -0.238794 | | 1 1 | 2 5 | 222 | | 0.811387 | | 1 1 | 3 5 | 223 | | 0.218666 | | 2 2 | 1 1 | 276 | | -0.192489 | | 3 3 | 1 1 | 307 | | -0.192489 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.072906 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.075950 | | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.095324 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.106458 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.095324 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.106458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.187425 Printed all double excitations greater than 0.069798 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= 0.286170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274830 7.478502 2 0.287607 7.826187 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= 0.287607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274811 7.477993 2 0.287575 7.825326 Converged root to diff. 0.000032 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.265543780426768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4612 % Double Excitation Contribution : 14.5388 % ||T1||/||T2|| : 2.4245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.616210 | | 2 2 | 2 1 | 277 | | 0.202575 | | 3 3 | 1 1 | 307 | | -0.616210 | | 3 3 | 2 1 | 308 | | -0.202575 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.090806 | | 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | -0.090806 | | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.101561 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.101561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.184890 Printed all double excitations greater than 0.076260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3102 % Double Excitation Contribution : 15.6898 % ||T1||/||T2|| : 2.3181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.342368 | | 1 1 | 3 5 | 223 | | 0.217311 | | 2 2 | 1 1 | 276 | | 0.535886 | | 3 3 | 1 1 | 307 | | 0.535886 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.094903 | | 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.170632 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.094903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8865 Printed all single excitations greater than 0.183641 Printed all double excitations greater than 0.079221 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.274811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274966 7.482210 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.274966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274966 7.482194 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.278153621307226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5222 % Double Excitation Contribution : 14.4778 % ||T1||/||T2|| : 2.4305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.616448 | | 2 2 | 2 1 | 277 | | 0.202599 | | 3 3 | 1 1 | 307 | | -0.616448 | | 3 3 | 2 1 | 308 | | -0.202599 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.090610 | | 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | -0.090610 | | 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.101118 | | 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.101118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.184956 Printed all double excitations greater than 0.076099 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector 1 2.67436218D-01 1.94204158D-04 *** CCRED WARNING **** COMPLEX VALUE. 2 2.67436218D-01-1.94204158D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.26743622 2 0.26743622 3 0.27422150 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 1.942042D-04 2 -1.942042D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.288538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2660211012 7.2388023929 2 0.2672816846 7.2731046107 3 0.2728895032 7.4257011193 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.287098113938711 @@ 1 2 -124.285837530593909 @@ 1 3 -124.280229711916519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7965 % Double Excitation Contribution (+/-): 2.5693 % / 2.6342 % ||T1||/||T2|| : 4.2683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.645267 | | 2 2 | 2 1 | 277 | | 0.207660 | | 3 3 | 1 1 | 307 | | 0.645267 | | 3 3 | 2 1 | 308 | | 0.207660 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.048492 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.046706 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.048492 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.046706 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.085950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.194727 Printed all double excitations greater than 0.045622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4299 % Double Excitation Contribution (+/-): 0.3167 % / 1.2534 % ||T1||/||T2|| : 7.9178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.219481 | | 1 1 | 2 5 | 222 | | 0.765682 | | 1 1 | 3 5 | 223 | | 0.558962 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 168 166 | (-) 14194 | 0.007374 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | -0.006241 | | 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | 0.011061 | | 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | 0.009047 | | 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | -0.006331 | | 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | -0.014583 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (+) 24920 | -0.012475 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | -0.018277 | | 1 1 1 1 | 5 2 5 4 | 225 167 | (+) 25367 | 0.005551 | | 1 1 1 1 | 8 2 5 4 | 228 167 | (+) 26045 | -0.005649 | | 1 1 1 1 | 8 2 5 4 | 228 167 | (-) 26045 | -0.005980 | | 1 1 1 1 | 8 3 4 4 | 173 168 | (-) 15046 | 0.005136 | | 1 1 1 1 | 1 3 5 4 | 221 168 | (-) 24478 | -0.006505 | | 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | -0.007319 | | 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | -0.009629 | | 1 1 1 1 | 6 3 5 4 | 226 168 | (-) 25593 | 0.005313 | | 1 1 1 1 | 15 3 5 4 | 235 168 | (-) 27663 | -0.005054 | | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.017111 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.006236 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.015204 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.009793 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.008624 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.010965 | | 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.009005 | | 1 1 1 1 | 13 2 5 5 | 233 222 | (-) 27250 | 0.005626 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.009926 | | 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | 0.010421 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.006828 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.018114 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.019576 | | 2 1 2 1 | 2 2 1 4 | 277 167 | (+) 38393 | 0.006596 | | 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | 0.007227 | | 2 1 2 1 | 3 2 1 4 | 278 167 | (+) 38670 | 0.006830 | | 2 1 2 1 | 3 2 1 4 | 278 167 | (-) 38670 | 0.007793 | | 2 1 2 1 | 5 2 1 4 | 280 167 | (+) 39227 | 0.005104 | | 2 1 2 1 | 5 2 1 4 | 280 167 | (-) 39227 | 0.006490 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | 0.014945 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | 0.010977 | | 2 1 2 1 | 3 3 1 4 | 278 168 | (+) 38671 | 0.005351 | | 2 1 2 1 | 3 3 1 4 | 278 168 | (-) 38671 | 0.005655 | | 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.006444 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.005820 | | 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | 0.017946 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | 0.010464 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | 0.013207 | | 2 1 2 1 | 5 3 1 5 | 280 223 | (-) 39283 | 0.005500 | | 2 1 2 1 | 1 5 1 5 | 276 225 | (-) 38175 | -0.007455 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.006828 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.018114 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.019576 | | 3 1 3 1 | 2 2 1 4 | 308 167 | (+) 47445 | 0.006596 | | 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | 0.007227 | | 3 1 3 1 | 3 2 1 4 | 309 167 | (+) 47753 | 0.006830 | | 3 1 3 1 | 3 2 1 4 | 309 167 | (-) 47753 | 0.007793 | | 3 1 3 1 | 5 2 1 4 | 311 167 | (+) 48372 | 0.005104 | | 3 1 3 1 | 5 2 1 4 | 311 167 | (-) 48372 | 0.006490 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | 0.014945 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | 0.010977 | | 3 1 3 1 | 3 3 1 4 | 309 168 | (+) 47754 | 0.005351 | | 3 1 3 1 | 3 3 1 4 | 309 168 | (-) 47754 | 0.005655 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.006444 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.005820 | | 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | 0.017946 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | 0.010464 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | 0.013207 | | 3 1 3 1 | 5 3 1 5 | 311 223 | (-) 48428 | 0.005500 | | 3 1 3 1 | 1 5 1 5 | 307 225 | (-) 47196 | -0.007455 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.010632 | | 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | 0.017554 | | 2 2 1 1 | 2 1 5 4 | 126 94 | (-) 64922 | 0.008116 | | 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | 0.010116 | | 2 2 1 1 | 6 1 5 4 | 130 94 | (-) 65432 | -0.006560 | | 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | 0.010836 | | 2 2 1 1 | 2 2 5 4 | 126 95 | (-) 64923 | 0.005296 | | 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | 0.006330 | | 2 2 1 1 | 1 3 5 4 | 125 96 | (-) 64799 | 0.006197 | | 2 2 1 1 | 1 6 5 4 | 125 99 | (-) 64802 | -0.005730 | | 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | 0.013880 | | 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | -0.007349 | | 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | 0.007053 | | 1 2 2 1 | 2 1 1 4 | 157 94 | (-) 69293 | -0.007212 | | 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.005028 | | 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | -0.017235 | | 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | -0.011625 | | 1 2 2 1 | 4 1 1 5 | 159 125 | (-) 69639 | -0.005497 | | 1 2 2 1 | 2 2 1 5 | 157 126 | (-) 69325 | -0.008687 | | 1 2 2 1 | 3 2 1 5 | 158 126 | (-) 69482 | -0.006675 | | 4 2 3 1 | 1 1 1 5 | 211 125 | (-) 79233 | 0.005497 | | 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | 0.017554 | | 3 3 1 1 | 2 1 5 4 | 126 94 | (-) 90573 | 0.008116 | | 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | 0.010116 | | 3 3 1 1 | 6 1 5 4 | 130 94 | (-) 91083 | -0.006560 | | 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | 0.010836 | | 3 3 1 1 | 2 2 5 4 | 126 95 | (-) 90574 | 0.005296 | | 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | 0.006330 | | 3 3 1 1 | 1 3 5 4 | 125 96 | (-) 90450 | 0.006197 | | 3 3 1 1 | 1 6 5 4 | 125 99 | (-) 90453 | -0.005730 | | 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | 0.013880 | | 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | -0.007349 | | 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | 0.007053 | | 4 3 2 1 | 1 1 1 5 | 156 125 | (-) 94819 | 0.005497 | | 1 3 3 1 | 2 1 1 4 | 173 94 | (-) 97576 | -0.007212 | | 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.005028 | | 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | -0.017235 | | 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | -0.011625 | | 1 3 3 1 | 4 1 1 5 | 175 125 | (-) 97954 | 0.005497 | | 1 3 3 1 | 2 2 1 5 | 173 126 | (-) 97608 | -0.008687 | | 1 3 3 1 | 3 2 1 5 | 174 126 | (-) 97781 | -0.006675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198424 Printed all double excitations greater than 0.005012 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5034 % Double Excitation Contribution (+/-): 1.5436 % / 3.9530 % ||T1||/||T2|| : 4.1465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.647467 | | 2 2 | 2 1 | 277 | | 0.209613 | | 3 3 | 1 1 | 307 | | -0.647467 | | 3 3 | 2 1 | 308 | | -0.209613 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.048235 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.048141 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.048235 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | 0.048141 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.094503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.194426 Printed all double excitations greater than 0.046890 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= 0.272890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266139 7.242010 2 0.267356 7.275131 3 0.273035 7.429674 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= 0.273035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266140 7.242051 2 0.267356 7.275120 3 0.273037 7.429713 Converged root to diff. -0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.280082263141381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8315 % Double Excitation Contribution (+/-): 2.5434 % / 2.6251 % ||T1||/||T2|| : 4.2835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.645168 | | 2 2 | 2 1 | 277 | | 0.207549 | | 3 3 | 1 1 | 307 | | 0.645168 | | 3 3 | 2 1 | 308 | | 0.207549 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.048305 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.046614 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.048305 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.046614 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.085238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.194763 Printed all double excitations greater than 0.045469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4305 % Double Excitation Contribution (+/-): 0.3167 % / 1.2528 % ||T1||/||T2|| : 7.9192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.219419 | | 1 1 | 2 5 | 222 | | 0.765322 | | 1 1 | 3 5 | 223 | | 0.558811 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 168 166 | (-) 14194 | 0.007364 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | -0.006238 | | 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | 0.011044 | | 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | 0.009041 | | 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | -0.006331 | | 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | -0.014566 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (+) 24920 | -0.012453 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | -0.018265 | | 1 1 1 1 | 5 2 5 4 | 225 167 | (+) 25367 | 0.005542 | | 1 1 1 1 | 8 2 5 4 | 228 167 | (+) 26045 | -0.005644 | | 1 1 1 1 | 8 2 5 4 | 228 167 | (-) 26045 | -0.005978 | | 1 1 1 1 | 8 3 4 4 | 173 168 | (-) 15046 | 0.005133 | | 1 1 1 1 | 1 3 5 4 | 221 168 | (-) 24478 | -0.006500 | | 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | -0.007315 | | 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | -0.009631 | | 1 1 1 1 | 6 3 5 4 | 226 168 | (-) 25593 | 0.005310 | | 1 1 1 1 | 15 3 5 4 | 235 168 | (-) 27663 | -0.005054 | | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.017094 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.006231 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.015193 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.009786 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.008619 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.010956 | | 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.008999 | | 1 1 1 1 | 13 2 5 5 | 233 222 | (-) 27250 | 0.005622 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.009920 | | 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | 0.010415 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.006831 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.018073 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.019459 | | 2 1 2 1 | 2 2 1 4 | 277 167 | (+) 38393 | 0.006584 | | 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | 0.007180 | | 2 1 2 1 | 3 2 1 4 | 278 167 | (+) 38670 | 0.006822 | | 2 1 2 1 | 3 2 1 4 | 278 167 | (-) 38670 | 0.007768 | | 2 1 2 1 | 5 2 1 4 | 280 167 | (+) 39227 | 0.005103 | | 2 1 2 1 | 5 2 1 4 | 280 167 | (-) 39227 | 0.006490 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | 0.014976 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | 0.010856 | | 2 1 2 1 | 3 3 1 4 | 278 168 | (+) 38671 | 0.005354 | | 2 1 2 1 | 3 3 1 4 | 278 168 | (-) 38671 | 0.005631 | | 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.006477 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.005850 | | 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | 0.018009 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | 0.010460 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | 0.013331 | | 2 1 2 1 | 5 3 1 5 | 280 223 | (-) 39283 | 0.005502 | | 2 1 2 1 | 1 5 1 5 | 276 225 | (-) 38175 | -0.007484 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.006831 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.018073 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.019459 | | 3 1 3 1 | 2 2 1 4 | 308 167 | (+) 47445 | 0.006584 | | 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | 0.007180 | | 3 1 3 1 | 3 2 1 4 | 309 167 | (+) 47753 | 0.006822 | | 3 1 3 1 | 3 2 1 4 | 309 167 | (-) 47753 | 0.007768 | | 3 1 3 1 | 5 2 1 4 | 311 167 | (+) 48372 | 0.005103 | | 3 1 3 1 | 5 2 1 4 | 311 167 | (-) 48372 | 0.006490 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | 0.014976 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | 0.010856 | | 3 1 3 1 | 3 3 1 4 | 309 168 | (+) 47754 | 0.005354 | | 3 1 3 1 | 3 3 1 4 | 309 168 | (-) 47754 | 0.005631 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.006477 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.005850 | | 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | 0.018009 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | 0.010460 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | 0.013331 | | 3 1 3 1 | 5 3 1 5 | 311 223 | (-) 48428 | 0.005502 | | 3 1 3 1 | 1 5 1 5 | 307 225 | (-) 47196 | -0.007484 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.010814 | | 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | 0.017500 | | 2 2 1 1 | 2 1 5 4 | 126 94 | (-) 64922 | 0.008094 | | 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | 0.010106 | | 2 2 1 1 | 6 1 5 4 | 130 94 | (-) 65432 | -0.006558 | | 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | 0.010818 | | 2 2 1 1 | 2 2 5 4 | 126 95 | (-) 64923 | 0.005291 | | 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | 0.006325 | | 2 2 1 1 | 1 3 5 4 | 125 96 | (-) 64799 | 0.006191 | | 2 2 1 1 | 1 6 5 4 | 125 99 | (-) 64802 | -0.005729 | | 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | 0.013874 | | 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | -0.007348 | | 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | 0.007050 | | 1 2 2 1 | 2 1 1 4 | 157 94 | (-) 69293 | -0.007213 | | 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | -0.017229 | | 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | -0.011642 | | 1 2 2 1 | 4 1 1 5 | 159 125 | (-) 69639 | -0.005536 | | 1 2 2 1 | 2 2 1 5 | 157 126 | (-) 69325 | -0.008685 | | 1 2 2 1 | 3 2 1 5 | 158 126 | (-) 69482 | -0.006681 | | 4 2 3 1 | 1 1 1 5 | 211 125 | (-) 79233 | 0.005536 | | 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | 0.017500 | | 3 3 1 1 | 2 1 5 4 | 126 94 | (-) 90573 | 0.008094 | | 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | 0.010106 | | 3 3 1 1 | 6 1 5 4 | 130 94 | (-) 91083 | -0.006558 | | 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | 0.010818 | | 3 3 1 1 | 2 2 5 4 | 126 95 | (-) 90574 | 0.005291 | | 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | 0.006325 | | 3 3 1 1 | 1 3 5 4 | 125 96 | (-) 90450 | 0.006191 | | 3 3 1 1 | 1 6 5 4 | 125 99 | (-) 90453 | -0.005729 | | 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | 0.013874 | | 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | -0.007348 | | 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | 0.007050 | | 4 3 2 1 | 1 1 1 5 | 156 125 | (-) 94819 | 0.005536 | | 1 3 3 1 | 2 1 1 4 | 173 94 | (-) 97576 | -0.007213 | | 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | -0.017229 | | 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | -0.011642 | | 1 3 3 1 | 4 1 1 5 | 175 125 | (-) 97954 | 0.005536 | | 1 3 3 1 | 2 2 1 5 | 173 126 | (-) 97608 | -0.008685 | | 1 3 3 1 | 3 2 1 5 | 174 126 | (-) 97781 | -0.006681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198424 Printed all double excitations greater than 0.005011 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5397 % Double Excitation Contribution (+/-): 1.5340 % / 3.9264 % ||T1||/||T2|| : 4.1610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.647624 | | 2 2 | 2 1 | 277 | | 0.209552 | | 3 3 | 1 1 | 307 | | -0.647624 | | 3 3 | 2 1 | 308 | | -0.209552 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.048080 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.048026 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.048080 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | 0.048026 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.093845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.194463 Printed all double excitations greater than 0.046735 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= 0.267356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266184 7.243240 2 0.267371 7.275528 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.285748460055572 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8439 % Double Excitation Contribution (+/-): 2.5343 % / 2.6217 % ||T1||/||T2|| : 4.2889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.645091 | | 2 2 | 2 1 | 277 | | 0.207480 | | 3 3 | 1 1 | 307 | | 0.645091 | | 3 3 | 2 1 | 308 | | 0.207480 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.048229 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.046584 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.048229 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.046584 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.085003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.194776 Printed all double excitations greater than 0.045414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4280 % Double Excitation Contribution (+/-): 0.3176 % / 1.2544 % ||T1||/||T2|| : 7.9129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.219383 | | 1 1 | 2 5 | 222 | | 0.765088 | | 1 1 | 3 5 | 223 | | 0.558655 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 168 166 | (-) 14194 | 0.007363 | | 1 1 1 1 | 3 1 5 4 | 223 166 | (-) 24919 | -0.006238 | | 1 1 1 1 | 3 2 4 4 | 168 167 | (-) 14195 | 0.011041 | | 1 1 1 1 | 8 2 4 4 | 173 167 | (-) 15045 | 0.009040 | | 1 1 1 1 | 1 2 5 4 | 221 167 | (-) 24477 | -0.006331 | | 1 1 1 1 | 2 2 5 4 | 222 167 | (-) 24698 | -0.014564 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (+) 24920 | -0.012449 | | 1 1 1 1 | 3 2 5 4 | 223 167 | (-) 24920 | -0.018262 | | 1 1 1 1 | 5 2 5 4 | 225 167 | (+) 25367 | 0.005541 | | 1 1 1 1 | 8 2 5 4 | 228 167 | (+) 26045 | -0.005643 | | 1 1 1 1 | 8 2 5 4 | 228 167 | (-) 26045 | -0.005976 | | 1 1 1 1 | 8 3 4 4 | 173 168 | (-) 15046 | 0.005132 | | 1 1 1 1 | 1 3 5 4 | 221 168 | (-) 24478 | -0.006501 | | 1 1 1 1 | 2 3 5 4 | 222 168 | (-) 24699 | -0.007315 | | 1 1 1 1 | 3 3 5 4 | 223 168 | (-) 24921 | -0.009631 | | 1 1 1 1 | 6 3 5 4 | 226 168 | (-) 25593 | 0.005310 | | 1 1 1 1 | 15 3 5 4 | 235 168 | (-) 27663 | -0.005053 | | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.017088 | | 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.006230 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.015188 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.009782 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.008616 | | 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.010952 | | 1 1 1 1 | 11 2 5 5 | 231 222 | (-) 26787 | 0.008996 | | 1 1 1 1 | 13 2 5 5 | 233 222 | (-) 27250 | 0.005620 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.009916 | | 1 1 1 1 | 13 3 5 5 | 233 223 | (-) 27251 | 0.010412 | | 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.006850 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.018092 | | 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.019426 | | 2 1 2 1 | 2 2 1 4 | 277 167 | (+) 38393 | 0.006593 | | 2 1 2 1 | 2 2 1 4 | 277 167 | (-) 38393 | 0.007163 | | 2 1 2 1 | 3 2 1 4 | 278 167 | (+) 38670 | 0.006825 | | 2 1 2 1 | 3 2 1 4 | 278 167 | (-) 38670 | 0.007759 | | 2 1 2 1 | 5 2 1 4 | 280 167 | (+) 39227 | 0.005103 | | 2 1 2 1 | 5 2 1 4 | 280 167 | (-) 39227 | 0.006490 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | 0.015025 | | 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | 0.010793 | | 2 1 2 1 | 3 3 1 4 | 278 168 | (+) 38671 | 0.005360 | | 2 1 2 1 | 3 3 1 4 | 278 168 | (-) 38671 | 0.005620 | | 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.006514 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.005882 | | 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | 0.018078 | | 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | 0.010477 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | 0.013424 | | 2 1 2 1 | 5 3 1 5 | 280 223 | (-) 39283 | 0.005504 | | 2 1 2 1 | 1 5 1 5 | 276 225 | (-) 38175 | -0.007509 | | 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.006850 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.018092 | | 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.019426 | | 3 1 3 1 | 2 2 1 4 | 308 167 | (+) 47445 | 0.006593 | | 3 1 3 1 | 2 2 1 4 | 308 167 | (-) 47445 | 0.007163 | | 3 1 3 1 | 3 2 1 4 | 309 167 | (+) 47753 | 0.006825 | | 3 1 3 1 | 3 2 1 4 | 309 167 | (-) 47753 | 0.007759 | | 3 1 3 1 | 5 2 1 4 | 311 167 | (+) 48372 | 0.005103 | | 3 1 3 1 | 5 2 1 4 | 311 167 | (-) 48372 | 0.006490 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | 0.015025 | | 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | 0.010793 | | 3 1 3 1 | 3 3 1 4 | 309 168 | (+) 47754 | 0.005360 | | 3 1 3 1 | 3 3 1 4 | 309 168 | (-) 47754 | 0.005620 | | 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.006514 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.005882 | | 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | 0.018078 | | 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | 0.010477 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | 0.013424 | | 3 1 3 1 | 5 3 1 5 | 311 223 | (-) 48428 | 0.005504 | | 3 1 3 1 | 1 5 1 5 | 307 225 | (-) 47196 | -0.007509 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | 0.010969 | | 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | 0.017487 | | 2 2 1 1 | 2 1 5 4 | 126 94 | (-) 64922 | 0.008086 | | 2 2 1 1 | 3 1 5 4 | 127 94 | (-) 65048 | 0.010101 | | 2 2 1 1 | 6 1 5 4 | 130 94 | (-) 65432 | -0.006555 | | 2 2 1 1 | 1 2 5 4 | 125 95 | (-) 64798 | 0.010815 | | 2 2 1 1 | 2 2 5 4 | 126 95 | (-) 64923 | 0.005289 | | 2 2 1 1 | 3 2 5 4 | 127 95 | (-) 65049 | 0.006323 | | 2 2 1 1 | 1 3 5 4 | 125 96 | (-) 64799 | 0.006193 | | 2 2 1 1 | 1 6 5 4 | 125 99 | (-) 64802 | -0.005730 | | 2 2 1 1 | 3 1 5 5 | 127 125 | (-) 65079 | 0.013873 | | 2 2 1 1 | 6 1 5 5 | 130 125 | (-) 65463 | -0.007349 | | 2 2 1 1 | 3 2 5 5 | 127 126 | (-) 65080 | 0.007049 | | 1 2 2 1 | 2 1 1 4 | 157 94 | (-) 69293 | -0.007220 | | 1 2 2 1 | 2 1 1 5 | 157 125 | (-) 69324 | -0.017251 | | 1 2 2 1 | 3 1 1 5 | 158 125 | (-) 69481 | -0.011669 | | 1 2 2 1 | 4 1 1 5 | 159 125 | (-) 69639 | -0.005567 | | 1 2 2 1 | 2 2 1 5 | 157 126 | (-) 69325 | -0.008694 | | 1 2 2 1 | 3 2 1 5 | 158 126 | (-) 69482 | -0.006691 | | 4 2 3 1 | 1 1 1 5 | 211 125 | (-) 79233 | 0.005567 | | 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | 0.017487 | | 3 3 1 1 | 2 1 5 4 | 126 94 | (-) 90573 | 0.008086 | | 3 3 1 1 | 3 1 5 4 | 127 94 | (-) 90699 | 0.010101 | | 3 3 1 1 | 6 1 5 4 | 130 94 | (-) 91083 | -0.006555 | | 3 3 1 1 | 1 2 5 4 | 125 95 | (-) 90449 | 0.010815 | | 3 3 1 1 | 2 2 5 4 | 126 95 | (-) 90574 | 0.005289 | | 3 3 1 1 | 3 2 5 4 | 127 95 | (-) 90700 | 0.006323 | | 3 3 1 1 | 1 3 5 4 | 125 96 | (-) 90450 | 0.006193 | | 3 3 1 1 | 1 6 5 4 | 125 99 | (-) 90453 | -0.005730 | | 3 3 1 1 | 3 1 5 5 | 127 125 | (-) 90730 | 0.013873 | | 3 3 1 1 | 6 1 5 5 | 130 125 | (-) 91114 | -0.007349 | | 3 3 1 1 | 3 2 5 5 | 127 126 | (-) 90731 | 0.007049 | | 4 3 2 1 | 1 1 1 5 | 156 125 | (-) 94819 | 0.005567 | | 1 3 3 1 | 2 1 1 4 | 173 94 | (-) 97576 | -0.007220 | | 1 3 3 1 | 2 1 1 5 | 173 125 | (-) 97607 | -0.017251 | | 1 3 3 1 | 3 1 1 5 | 174 125 | (-) 97780 | -0.011669 | | 1 3 3 1 | 4 1 1 5 | 175 125 | (-) 97954 | 0.005567 | | 1 3 3 1 | 2 2 1 5 | 173 126 | (-) 97608 | -0.008694 | | 1 3 3 1 | 3 2 1 5 | 174 126 | (-) 97781 | -0.006691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198422 Printed all double excitations greater than 0.005015 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266172 7.242913 Converged root to diff. 0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.286947041340653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8439 % Double Excitation Contribution (+/-): 2.5343 % / 2.6217 % ||T1||/||T2|| : 4.2889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 276 | | 0.645091 | | 2 2 | 2 1 | 277 | | 0.207480 | | 3 3 | 1 1 | 307 | | 0.645091 | | 3 3 | 2 1 | 308 | | 0.207480 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | 0.048229 | | 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | -0.046584 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | 0.048229 | | 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | -0.046584 | | 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.085003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.194776 Printed all double excitations greater than 0.045414 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.407255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2110470339 5.7428819260 2 0.3741395224 10.1808542924 3 0.3912073634 10.6452938726 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.342072181240567 @@ 2 2 -124.178979692739304 @@ 2 3 -124.161911851698349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0745 % Double Excitation Contribution : 7.9255 % ||T1||/||T2|| : 3.4084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.892059 | | 2 1 | 2 5 | 126 | | 0.273819 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.080265 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.057706 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.065991 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.065451 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.077127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.191911 Printed all double excitations greater than 0.056305 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.9564 % Double Excitation Contribution : 25.0436 % ||T1||/||T2|| : 1.7300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 157 | | 0.412032 | | 1 2 | 3 1 | 158 | | 0.240873 | | 2 1 | 1 4 | 94 | | -0.653130 | | 2 1 | 2 4 | 95 | | -0.203385 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.243016 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.133781 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.125709 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.136790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8984 Printed all single excitations greater than 0.173155 Printed all double excitations greater than 0.100087 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0236 % Double Excitation Contribution : 17.9764 % ||T1||/||T2|| : 2.1361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 157 | | 0.630318 | | 1 2 | 3 1 | 158 | | 0.358619 | | 2 1 | 1 4 | 94 | | 0.388400 | | 2 1 | 1 5 | 125 | | 0.191344 | | 2 1 | 2 5 | 126 | | -0.191195 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.108799 | | 2 1 1 1 | 12 14 5 5 | 136 234 | 52794 | 0.090680 | | 2 1 1 1 | 13 14 5 5 | 137 234 | 52795 | 0.105587 | | 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.094142 | | 4 3 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.113219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8960 Printed all single excitations greater than 0.181134 Printed all double excitations greater than 0.084797 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= 0.391207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211105 5.744472 2 0.374412 10.188257 3 0.391373 10.649802 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= 0.391373 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211105 5.744458 2 0.374409 10.188185 3 0.391371 10.649759 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 -124.161747773627923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0953 % Double Excitation Contribution : 7.9047 % ||T1||/||T2|| : 3.4133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.892158 | | 2 1 | 2 5 | 126 | | 0.273874 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.080146 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.057389 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.065693 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.065444 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.077158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.191933 Printed all double excitations greater than 0.056231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.2164 % Double Excitation Contribution : 24.7836 % ||T1||/||T2|| : 1.7421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 157 | | 0.416464 | | 1 2 | 3 1 | 158 | | 0.243256 | | 2 1 | 1 4 | 94 | | -0.651577 | | 2 1 | 2 4 | 95 | | -0.202881 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.240609 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.131798 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.125439 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.136441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8989 Printed all single excitations greater than 0.173455 Printed all double excitations greater than 0.099566 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1242 % Double Excitation Contribution : 17.8758 % ||T1||/||T2|| : 2.1434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 157 | | 0.628603 | | 1 2 | 3 1 | 158 | | 0.357358 | | 2 1 | 1 4 | 94 | | 0.392675 | | 2 1 | 1 5 | 125 | | 0.192343 | | 2 1 | 2 5 | 126 | | -0.191489 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.108243 | | 2 1 1 1 | 12 14 5 5 | 136 234 | 52794 | 0.090021 | | 2 1 1 1 | 13 14 5 5 | 137 234 | 52795 | 0.104917 | | 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.093344 | | 4 3 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.111743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8960 Printed all single excitations greater than 0.181245 Printed all double excitations greater than 0.084560 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= 0.374409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211165 5.746097 2 0.374684 10.195661 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= 0.374684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211164 5.746073 2 0.374679 10.195545 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.178439806718160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1170 % Double Excitation Contribution : 7.8830 % ||T1||/||T2|| : 3.4184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.892248 | | 2 1 | 2 5 | 126 | | 0.273988 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.080027 | | 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.057053 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.065382 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.065438 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.077175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.191955 Printed all double excitations greater than 0.056153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.4784 % Double Excitation Contribution : 24.5216 % ||T1||/||T2|| : 1.7544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 157 | | 0.421052 | | 1 2 | 3 1 | 158 | | 0.245599 | | 2 1 | 1 4 | 94 | | -0.649843 | | 2 1 | 2 4 | 95 | | -0.202352 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.238039 | | 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.129785 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.125325 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.136129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8992 Printed all single excitations greater than 0.173757 Printed all double excitations greater than 0.099039 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.211164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211706 5.760806 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.211706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211704 5.760767 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 -124.341414921554062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2997 % Double Excitation Contribution : 7.7003 % ||T1||/||T2|| : 3.4622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.893010 | | 2 1 | 2 5 | 126 | | 0.274889 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.079004 | | 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.062731 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.065422 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.077316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.192146 Printed all double excitations greater than 0.055499 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.378374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1197098016 3.2574694055 2 0.3408030136 9.2737217423 3 0.3720036878 10.1227352763 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.433409413529702 @@ 2 2 -124.212316201572577 @@ 2 3 -124.181115527346421 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1282 % Double Excitation Contribution (+/-): 0.1469 % / 0.7249 % ||T1||/||T2|| : 10.6635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.908657 | | 2 1 | 2 5 | 126 | | 0.376032 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.024130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199126 Printed all double excitations greater than 0.018674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0793 % Double Excitation Contribution (+/-): 1.7202 % / 6.2006 % ||T1||/||T2|| : 3.4096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.867062 | | 2 1 | 2 4 | 95 | | 0.320576 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.072193 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.083366 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.102885 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.059504 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.078669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.191916 Printed all double excitations greater than 0.056288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5892 % Double Excitation Contribution (+/-): 1.0195 % / 4.3912 % ||T1||/||T2|| : 4.1811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | -0.196196 | | 1 2 | 2 1 | 157 | | -0.784266 | | 1 2 | 3 1 | 158 | | -0.478801 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 14 5 5 | 137 234 | (-) 52795 | 0.059706 | | 1 1 2 1 | 35 14 1 5 | 190 234 | (-) 52848 | -0.055964 | | 4 1 3 1 | 11 14 1 5 | 221 234 | (-) 52879 | -0.050511 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.048845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.194514 Printed all double excitations greater than 0.046522 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= 0.372004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119716 3.257632 2 0.340904 9.276461 3 0.372044 10.123838 Converged root to diff. -0.000041 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.181075000672493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1289 % Double Excitation Contribution (+/-): 0.1467 % / 0.7244 % ||T1||/||T2|| : 10.6676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.908654 | | 2 1 | 2 5 | 126 | | 0.376047 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.024139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199127 Printed all double excitations greater than 0.018667 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1336 % Double Excitation Contribution (+/-): 1.7043 % / 6.1621 % ||T1||/||T2|| : 3.4223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.867214 | | 2 1 | 2 4 | 95 | | 0.320617 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.072115 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.082683 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.102134 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.059503 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.078124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.191973 Printed all double excitations greater than 0.056094 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6217 % Double Excitation Contribution (+/-): 1.0118 % / 4.3664 % ||T1||/||T2|| : 4.1944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 156 | | -0.196498 | | 1 2 | 2 1 | 157 | | -0.784260 | | 1 2 | 3 1 | 158 | | -0.478628 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 14 5 5 | 137 234 | (-) 52795 | 0.059611 | | 1 1 2 1 | 35 14 1 5 | 190 234 | (-) 52848 | -0.055843 | | 4 1 3 1 | 11 14 1 5 | 221 234 | (-) 52879 | -0.050379 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.048346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.194547 Printed all double excitations greater than 0.046382 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= 0.340904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119758 3.258774 2 0.341368 9.289096 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= 0.341368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119758 3.258775 2 0.341370 9.289143 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.211749497007176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1342 % Double Excitation Contribution (+/-): 0.1455 % / 0.7203 % ||T1||/||T2|| : 10.7005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.908617 | | 2 1 | 2 5 | 126 | | 0.376181 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.024110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199132 Printed all double excitations greater than 0.018610 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3910 % Double Excitation Contribution (+/-): 1.6254 % / 5.9836 % ||T1||/||T2|| : 3.4846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.867952 | | 2 1 | 2 4 | 95 | | 0.320920 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.071792 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.079205 | | 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.098606 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.059668 | | 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.075096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.192240 Printed all double excitations greater than 0.055169 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120012 3.265705 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120012 3.265705 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 -124.433106743440121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1652 % Double Excitation Contribution (+/-): 0.1387 % / 0.6961 % ||T1||/||T2|| : 10.8991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.908414 | | 2 1 | 2 5 | 126 | | 0.376944 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.023989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199163 Printed all double excitations greater than 0.018273 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.407255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2110470339 5.7428819260 2 0.3741395224 10.1808542924 3 0.3912073634 10.6452938726 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.342072181240567 @@ 3 2 -124.178979692739290 @@ 3 3 -124.161911851698335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0745 % Double Excitation Contribution : 7.9255 % ||T1||/||T2|| : 3.4084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.892059 | | 3 1 | 2 5 | 126 | | 0.273819 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.080265 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.065991 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.057706 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.065451 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.077127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.191911 Printed all double excitations greater than 0.056305 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.9564 % Double Excitation Contribution : 25.0436 % ||T1||/||T2|| : 1.7300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 173 | | 0.412032 | | 1 3 | 3 1 | 174 | | 0.240873 | | 3 1 | 1 4 | 94 | | -0.653130 | | 3 1 | 2 4 | 95 | | -0.203385 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.133781 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.243016 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.125709 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.136790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8984 Printed all single excitations greater than 0.173155 Printed all double excitations greater than 0.100087 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0236 % Double Excitation Contribution : 17.9764 % ||T1||/||T2|| : 2.1361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 173 | | 0.630318 | | 1 3 | 3 1 | 174 | | 0.358619 | | 3 1 | 1 4 | 94 | | 0.388400 | | 3 1 | 1 5 | 125 | | 0.191344 | | 3 1 | 2 5 | 126 | | -0.191195 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.108799 | | 3 1 1 1 | 11 38 4 5 | 104 258 | 58186 | 0.090680 | | 3 1 1 1 | 12 38 4 5 | 105 258 | 58187 | 0.105587 | | 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.094142 | | 4 1 1 2 | 13 23 5 1 | 77 178 | 101373 | -0.113219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8960 Printed all single excitations greater than 0.181134 Printed all double excitations greater than 0.084797 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= 0.391207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211105 5.744472 2 0.374412 10.188257 3 0.391373 10.649802 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= 0.391373 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211105 5.744458 2 0.374409 10.188185 3 0.391371 10.649759 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 -124.161747773627908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0953 % Double Excitation Contribution : 7.9047 % ||T1||/||T2|| : 3.4133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.892158 | | 3 1 | 2 5 | 126 | | 0.273874 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.080146 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.065693 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.057389 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.065444 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.077158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.191933 Printed all double excitations greater than 0.056231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.2164 % Double Excitation Contribution : 24.7836 % ||T1||/||T2|| : 1.7421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 173 | | 0.416464 | | 1 3 | 3 1 | 174 | | 0.243256 | | 3 1 | 1 4 | 94 | | -0.651577 | | 3 1 | 2 4 | 95 | | -0.202881 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.131798 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.240609 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.125439 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.136441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8989 Printed all single excitations greater than 0.173455 Printed all double excitations greater than 0.099566 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1242 % Double Excitation Contribution : 17.8758 % ||T1||/||T2|| : 2.1434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 173 | | 0.628603 | | 1 3 | 3 1 | 174 | | 0.357358 | | 3 1 | 1 4 | 94 | | 0.392675 | | 3 1 | 1 5 | 125 | | 0.192343 | | 3 1 | 2 5 | 126 | | -0.191489 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.108243 | | 3 1 1 1 | 11 38 4 5 | 104 258 | 58186 | 0.090021 | | 3 1 1 1 | 12 38 4 5 | 105 258 | 58187 | 0.104917 | | 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.093344 | | 4 1 1 2 | 13 23 5 1 | 77 178 | 101373 | -0.111743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8960 Printed all single excitations greater than 0.181245 Printed all double excitations greater than 0.084560 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= 0.374409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211165 5.746097 2 0.374684 10.195661 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= 0.374684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211164 5.746073 2 0.374679 10.195545 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.178439806718146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1170 % Double Excitation Contribution : 7.8830 % ||T1||/||T2|| : 3.4184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.892248 | | 3 1 | 2 5 | 126 | | 0.273988 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.080027 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.065382 | | 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.057053 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.065438 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.077175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.191955 Printed all double excitations greater than 0.056153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.4784 % Double Excitation Contribution : 24.5216 % ||T1||/||T2|| : 1.7544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 173 | | 0.421052 | | 1 3 | 3 1 | 174 | | 0.245599 | | 3 1 | 1 4 | 94 | | -0.649843 | | 3 1 | 2 4 | 95 | | -0.202352 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.129785 | | 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.238039 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.125325 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.136129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8992 Printed all single excitations greater than 0.173757 Printed all double excitations greater than 0.099039 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.211164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211706 5.760806 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.211706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.211704 5.760767 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 -124.341414921554062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2997 % Double Excitation Contribution : 7.7003 % ||T1||/||T2|| : 3.4622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.893010 | | 3 1 | 2 5 | 126 | | 0.274889 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.079004 | | 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.062731 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.065422 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.077316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.192146 Printed all double excitations greater than 0.055499 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.378374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1197098016 3.2574694055 2 0.3408030136 9.2737217423 3 0.3720036878 10.1227352763 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.433409413529702 @@ 3 2 -124.212316201572577 @@ 3 3 -124.181115527346392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1282 % Double Excitation Contribution (+/-): 0.1469 % / 0.7249 % ||T1||/||T2|| : 10.6635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.908657 | | 3 1 | 2 5 | 126 | | 0.376032 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.024130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199126 Printed all double excitations greater than 0.018674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0793 % Double Excitation Contribution (+/-): 1.7202 % / 6.2006 % ||T1||/||T2|| : 3.4096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.867062 | | 3 1 | 2 4 | 95 | | 0.320576 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.072193 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.102885 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.059504 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.083366 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.078669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.191916 Printed all double excitations greater than 0.056288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5892 % Double Excitation Contribution (+/-): 1.0195 % / 4.3912 % ||T1||/||T2|| : 4.1811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | -0.196196 | | 1 3 | 2 1 | 173 | | -0.784266 | | 1 3 | 3 1 | 174 | | -0.478801 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 38 4 5 | 105 258 | (-) 58187 | 0.059706 | | 4 1 2 1 | 3 38 1 5 | 158 258 | (-) 58240 | -0.050511 | | 1 1 3 1 | 18 38 1 5 | 189 258 | (-) 58271 | -0.055964 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.048845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.194514 Printed all double excitations greater than 0.046522 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= 0.372004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119716 3.257632 2 0.340904 9.276461 3 0.372044 10.123838 Converged root to diff. -0.000041 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.181075000672479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1289 % Double Excitation Contribution (+/-): 0.1467 % / 0.7244 % ||T1||/||T2|| : 10.6676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.908654 | | 3 1 | 2 5 | 126 | | 0.376047 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.024139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199127 Printed all double excitations greater than 0.018667 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1336 % Double Excitation Contribution (+/-): 1.7043 % / 6.1621 % ||T1||/||T2|| : 3.4223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.867214 | | 3 1 | 2 4 | 95 | | 0.320617 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.072115 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.102134 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.059503 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.082683 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.078124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.191973 Printed all double excitations greater than 0.056094 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6217 % Double Excitation Contribution (+/-): 1.0118 % / 4.3664 % ||T1||/||T2|| : 4.1944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 172 | | -0.196498 | | 1 3 | 2 1 | 173 | | -0.784260 | | 1 3 | 3 1 | 174 | | -0.478628 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 38 4 5 | 105 258 | (-) 58187 | 0.059611 | | 4 1 2 1 | 3 38 1 5 | 158 258 | (-) 58240 | -0.050379 | | 1 1 3 1 | 18 38 1 5 | 189 258 | (-) 58271 | -0.055843 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.048346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.194547 Printed all double excitations greater than 0.046382 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= 0.340904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119758 3.258774 2 0.341368 9.289096 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= 0.341368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119758 3.258775 2 0.341370 9.289143 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.211749497007176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1342 % Double Excitation Contribution (+/-): 0.1455 % / 0.7203 % ||T1||/||T2|| : 10.7005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.908617 | | 3 1 | 2 5 | 126 | | 0.376181 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.024110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.199132 Printed all double excitations greater than 0.018610 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3910 % Double Excitation Contribution (+/-): 1.6254 % / 5.9836 % ||T1||/||T2|| : 3.4846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.867952 | | 3 1 | 2 4 | 95 | | 0.320920 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.071792 | | 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.098606 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.059668 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.079205 | | 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.075096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9416 Printed all single excitations greater than 0.192240 Printed all double excitations greater than 0.055169 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120012 3.265705 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120012 3.265705 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 -124.433106743440121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1652 % Double Excitation Contribution (+/-): 0.1387 % / 0.6961 % ||T1||/||T2|| : 10.8991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.908414 | | 3 1 | 2 5 | 126 | | 0.376944 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.023989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199163 Printed all double excitations greater than 0.018273 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.416798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2730526195 7.4301397395 2 0.2763008702 7.5185291371 3 0.3700989194 10.0709038924 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.280066595621037 @@ 4 2 -124.276818344925388 @@ 4 3 -124.183020295713334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.3437 % Double Excitation Contribution : 17.6563 % ||T1||/||T2|| : 2.1596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.604548 | | 2 3 | 2 1 | 113 | | 0.199823 | | 3 2 | 1 1 | 81 | | 0.604548 | | 3 2 | 2 1 | 82 | | 0.199823 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.107349 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.091811 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.102415 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.102415 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.107461 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.107461 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.091811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.181487 Printed all double excitations greater than 0.084039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2414 % Double Excitation Contribution : 15.7586 % ||T1||/||T2|| : 2.3121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.611949 | | 2 3 | 2 1 | 113 | | -0.201120 | | 3 2 | 1 1 | 81 | | 0.611949 | | 3 2 | 2 1 | 82 | | 0.201120 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.092871 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.101974 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.101974 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.101974 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.101974 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.092871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.183566 Printed all double excitations greater than 0.079394 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.8168 % Double Excitation Contribution : 91.1832 % ||T1||/||T2|| : 0.3110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.087008 | | 3 2 | 1 1 | 81 | | 0.087008 | | 4 1 | 1 5 | 65 | | -0.247032 | | 4 1 | 2 5 | 66 | | 0.090674 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.820538 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.306553 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.306553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.059386 Printed all double excitations greater than 0.190980 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= 0.370099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273727 7.448498 2 0.276935 7.535783 3 0.371186 10.100477 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= 0.371186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273710 7.448033 2 0.276919 7.535338 3 0.371161 10.099804 Converged root to diff. 0.000025 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.181958235909875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.6778 % Double Excitation Contribution : 17.3222 % ||T1||/||T2|| : 2.1847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.605893 | | 2 3 | 2 1 | 113 | | 0.199861 | | 3 2 | 1 1 | 81 | | 0.605893 | | 3 2 | 2 1 | 82 | | 0.199861 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.106502 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.090993 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.100599 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.100599 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.105724 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.105724 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.090993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.181855 Printed all double excitations greater than 0.083240 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5695 % Double Excitation Contribution : 15.4305 % ||T1||/||T2|| : 2.3411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.613261 | | 2 3 | 2 1 | 113 | | -0.201118 | | 3 2 | 1 1 | 81 | | 0.613261 | | 3 2 | 2 1 | 82 | | 0.201118 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.092058 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.100044 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.100044 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.100044 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.100044 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.092058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.183923 Printed all double excitations greater than 0.078563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.9207 % Double Excitation Contribution : 91.0793 % ||T1||/||T2|| : 0.3130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.087337 | | 3 2 | 1 1 | 81 | | 0.087337 | | 4 1 | 1 5 | 65 | | -0.248791 | | 4 1 | 2 5 | 66 | | 0.091032 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.820011 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.306703 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.306703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.059735 Printed all double excitations greater than 0.190871 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= 0.276919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274944 7.481605 2 0.278079 7.566906 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= 0.278079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274928 7.481171 2 0.278063 7.566470 Converged root to diff. 0.000016 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.275056535678203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.2840 % Double Excitation Contribution : 16.7160 % ||T1||/||T2|| : 2.2321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.608333 | | 2 3 | 2 1 | 113 | | 0.199913 | | 3 2 | 1 1 | 81 | | 0.608333 | | 3 2 | 2 1 | 82 | | 0.199913 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.105033 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.089468 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.097281 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.097281 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.102541 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.102541 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.089468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.182520 Printed all double excitations greater than 0.081770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1654 % Double Excitation Contribution : 14.8346 % ||T1||/||T2|| : 2.3960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.615630 | | 2 3 | 2 1 | 113 | | -0.201141 | | 3 2 | 1 1 | 81 | | 0.615630 | | 3 2 | 2 1 | 82 | | 0.201141 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.090538 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.096525 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.096525 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.096525 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.096525 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.090538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.184570 Printed all double excitations greater than 0.077032 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.274928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274968 7.482255 Converged root to diff. -0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.278151396296209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3020 % Double Excitation Contribution : 16.6980 % ||T1||/||T2|| : 2.2336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.608400 | | 2 3 | 2 1 | 113 | | 0.199934 | | 3 2 | 1 1 | 81 | | 0.608400 | | 3 2 | 2 1 | 82 | | 0.199934 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.104991 | | 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.089425 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.097178 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.097178 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.102439 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.102439 | | 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.089425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.182540 Printed all double excitations greater than 0.081726 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.400445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2716873630 7.3929892185 2 0.2736613500 7.4467041387 3 0.3376868093 9.1889255103 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.281431852187069 @@ 4 2 -124.279457865132059 @@ 4 3 -124.215432405853036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2076 % Double Excitation Contribution (+/-): 1.6159 % / 4.1765 % ||T1||/||T2|| : 4.0329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.646201 | | 2 3 | 2 1 | 113 | | 0.210128 | | 3 2 | 1 1 | 81 | | 0.646201 | | 3 2 | 2 1 | 82 | | 0.210128 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.049342 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.049230 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.052155 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.052155 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.049342 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.049230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.194121 Printed all double excitations greater than 0.048135 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0400 % Double Excitation Contribution (+/-): 1.7035 % / 5.2565 % ||T1||/||T2|| : 3.6562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.643161 | | 2 3 | 2 1 | 113 | | -0.210561 | | 3 2 | 1 1 | 81 | | 0.643161 | | 3 2 | 2 1 | 82 | | 0.210561 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.077505 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.056011 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.056011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.192914 Printed all double excitations greater than 0.052764 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.9631 % Double Excitation Contribution (+/-): 6.3717 % / 81.6652 % ||T1||/||T2|| : 0.3686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.231127 | | 2 3 | 2 1 | 113 | | -0.071825 | | 3 2 | 1 1 | 81 | | 0.231127 | | 3 2 | 2 1 | 82 | | 0.071825 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | 0.205200 | | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.752090 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.301895 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.301895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.069175 Printed all double excitations greater than 0.187656 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= 0.337687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272383 7.411923 2 0.274478 7.468938 3 0.339631 9.241817 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= 0.339631 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.272359 7.411259 2 0.274450 7.468169 3 0.339572 9.240235 Converged root to diff. 0.000058 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.213546817272615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3759 % Double Excitation Contribution (+/-): 1.5738 % / 4.0504 % ||T1||/||T2|| : 4.0964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.646932 | | 2 3 | 2 1 | 113 | | 0.209802 | | 3 2 | 1 1 | 81 | | 0.646932 | | 3 2 | 2 1 | 82 | | 0.209802 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.048694 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.048644 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.050744 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.050744 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.048694 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.048644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194294 Printed all double excitations greater than 0.047431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2447 % Double Excitation Contribution (+/-): 1.6569 % / 5.0985 % ||T1||/||T2|| : 3.7153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.644026 | | 2 3 | 2 1 | 113 | | -0.210292 | | 3 2 | 1 1 | 81 | | 0.644026 | | 3 2 | 2 1 | 82 | | 0.210292 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.075921 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.054696 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.054696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.193127 Printed all double excitations greater than 0.051982 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.8958 % Double Excitation Contribution (+/-): 6.2390 % / 81.8652 % ||T1||/||T2|| : 0.3674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.230582 | | 2 3 | 2 1 | 113 | | -0.071199 | | 3 2 | 1 1 | 81 | | 0.230582 | | 3 2 | 2 1 | 82 | | 0.071199 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | 0.202879 | | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.753679 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.302795 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.302795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.068980 Printed all double excitations greater than 0.187728 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= 0.274450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273028 7.429467 2 0.275233 7.489481 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= 0.275233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273036 7.429682 2 0.275220 7.489126 Converged root to diff. 0.000013 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.277898904451533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5365 % Double Excitation Contribution (+/-): 1.5341 % / 3.9294 % ||T1||/||T2|| : 4.1597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.647615 | | 2 3 | 2 1 | 113 | | 0.209536 | | 3 2 | 1 1 | 81 | | 0.647615 | | 3 2 | 2 1 | 82 | | 0.209536 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.048079 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.048043 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.049395 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.049395 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.048079 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.048043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.194460 Printed all double excitations greater than 0.046748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4367 % Double Excitation Contribution (+/-): 1.6136 % / 4.9496 % ||T1||/||T2|| : 3.7731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.644844 | | 2 3 | 2 1 | 113 | | -0.210019 | | 3 2 | 1 1 | 81 | | 0.644844 | | 3 2 | 2 1 | 82 | | 0.210019 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.074472 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.053438 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.053438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.193325 Printed all double excitations greater than 0.051238 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.273036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273014 7.429081 Converged root to diff. 0.000022 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.280105513677555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5365 % Double Excitation Contribution (+/-): 1.5341 % / 3.9294 % ||T1||/||T2|| : 4.1597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.647615 | | 2 3 | 2 1 | 113 | | 0.209536 | | 3 2 | 1 1 | 81 | | 0.647615 | | 3 2 | 2 1 | 82 | | 0.209536 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.048079 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.048043 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.049395 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.049395 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.048079 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.048043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.194460 Printed all double excitations greater than 0.046748 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0925597083 Total MP2 energy: -124.5241254060 Total CC2 energy: -124.5344247681 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2635888 | 7.17262 | 57851.062 | 91.18 | | ^1A1 | 2 | 0.2686725 | 7.31095 | 58966.805 | 89.20 | | ^1A1 | 3 | 0.3480556 | 9.47107 | 76389.373 | 95.28 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2543223 | 6.92046 | 55817.284 | 96.79 | | ^3A1 | 2 | 0.2607996 | 7.09672 | 57238.895 | 96.54 | | ^3A1 | 3 | 0.2669785 | 7.26486 | 58595.015 | 99.18 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2097512 | 5.70762 | 46035.074 | 95.52 | | ^1B1 | 2 | 0.3817417 | 10.38772 | 83782.609 | 91.89 | | ^1B1 | 3 | 0.3976150 | 10.81965 | 87266.403 | 92.15 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1110201 | 3.02101 | 24366.089 | 99.53 | | ^3B1 | 2 | 0.3460094 | 9.41540 | 75940.294 | 97.24 | | ^3B1 | 3 | 0.3704869 | 10.08146 | 81312.469 | 97.35 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2097512 | 5.70762 | 46035.074 | 95.52 | | ^1B2 | 2 | 0.3817417 | 10.38772 | 83782.609 | 91.89 | | ^1B2 | 3 | 0.3976150 | 10.81965 | 87266.403 | 92.15 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1110201 | 3.02101 | 24366.089 | 99.53 | | ^3B2 | 2 | 0.3460094 | 9.41540 | 75940.294 | 97.24 | | ^3B2 | 3 | 0.3704869 | 10.08146 | 81312.469 | 97.35 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2635890 | 7.17262 | 57851.107 | 89.55 | | ^1A2 | 2 | 0.2651417 | 7.21487 | 58191.871 | 90.18 | | ^1A2 | 3 | 0.4958816 | 13.49362 | 108833.431 | 89.90 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2608004 | 7.09674 | 57239.081 | 96.54 | | ^3A2 | 2 | 0.2648088 | 7.20581 | 58118.805 | 96.30 | | ^3A2 | 3 | 0.4965409 | 13.51157 | 108978.139 | 96.05 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2708359320 2 ^1A1 -124.2657522335 3 ^1A1 -124.1863691736 1 ^3A1 -124.2801025079 2 ^3A1 -124.2736251687 3 ^3A1 -124.2674462312 1 ^1B1 -124.3246735364 2 ^1B1 -124.1526831080 3 ^1B1 -124.1368097780 1 ^3B1 -124.4234046984 2 ^3B1 -124.1884153263 3 ^3B1 -124.1639378946 1 ^1B2 -124.3246735364 2 ^1B2 -124.1526831080 3 ^1B2 -124.1368097780 1 ^3B2 -124.4234046984 2 ^3B2 -124.1884153263 3 ^3B2 -124.1639378946 1 ^1A2 -124.2708357258 2 ^1A2 -124.2692830925 3 ^1A2 -124.0385431670 1 ^3A2 -124.2736243244 2 ^3A2 -124.2696160046 3 ^3A2 -124.0378838260 Total SCF energy: -124.0925597083 Total RSTAR energy: -124.5344247681 Total CCSD energy: -124.5342769128 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2932306 | 7.97921 | 64356.680 | 91.88 | | ^1A1 | 2 | 0.3128405 | 8.51282 | 68660.546 | 93.01 | | ^1A1 | 3 | 0.3616741 | 9.84165 | 79378.281 | 91.21 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2716558 | 7.39213 | 59621.549 | 99.01 | | ^3A1 | 2 | 0.2791859 | 7.59703 | 61274.213 | 97.56 | | ^3A1 | 3 | 0.2885379 | 7.85152 | 63326.752 | 97.40 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2140223 | 5.82384 | 46972.463 | 93.95 | | ^1B1 | 2 | 0.3912549 | 10.64659 | 85870.531 | 90.88 | | ^1B1 | 3 | 0.4072545 | 11.08196 | 89382.036 | 89.87 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1181268 | 3.21439 | 25925.842 | 99.40 | | ^3B1 | 2 | 0.3562693 | 9.69458 | 78192.077 | 97.25 | | ^3B1 | 3 | 0.3783744 | 10.29609 | 83043.590 | 97.72 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2140223 | 5.82384 | 46972.463 | 93.95 | | ^1B2 | 2 | 0.3912549 | 10.64659 | 85870.531 | 90.88 | | ^1B2 | 3 | 0.4072545 | 11.08196 | 89382.036 | 89.87 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1181268 | 3.21439 | 25925.842 | 99.40 | | ^3B2 | 2 | 0.3562693 | 9.69458 | 78192.077 | 97.25 | | ^3B2 | 3 | 0.3783744 | 10.29609 | 83043.590 | 97.72 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2932316 | 7.97924 | 64356.886 | 90.87 | | ^1A2 | 2 | 0.2959402 | 8.05294 | 64951.370 | 92.63 | | ^1A2 | 3 | 0.4167983 | 11.34166 | 91476.655 | 14.50 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2885374 | 7.85150 | 63326.640 | 97.40 | | ^3A2 | 2 | 0.2926961 | 7.96467 | 64239.366 | 96.76 | | ^3A2 | 3 | 0.4004451 | 10.89667 | 87887.551 | 8.72 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2410462990 2 ^1A1 -124.2214364452 3 ^1A1 -124.1726028472 1 ^3A1 -124.2626211437 2 ^3A1 -124.2550910549 3 ^3A1 -124.2457389977 1 ^1B1 -124.3202546214 2 ^1B1 -124.1430219821 3 ^1B1 -124.1270223877 1 ^3B1 -124.4161500855 2 ^3B1 -124.1780075927 3 ^3B1 -124.1559024714 1 ^1B2 -124.3202546214 2 ^1B2 -124.1430219821 3 ^1B2 -124.1270223877 1 ^3B2 -124.4161500855 2 ^3B2 -124.1780075927 3 ^3B2 -124.1559024714 1 ^1A2 -124.2410453621 2 ^1A2 -124.2383366923 3 ^1A2 -124.1174785990 1 ^3A2 -124.2457395085 2 ^3A2 -124.2415808238 3 ^3A2 -124.1338317637 Total SCF energy: -124.0925597083 Total RSTAR energy: -124.5342769128 Total CC3 energy: -124.5531192151 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2749656 | 7.48219 | 60347.972 | 85.52 | | ^1A1 | 2 | 0.2875754 | 7.82533 | 63115.512 | 84.31 | | ^1A1 | 3 | 0.3507110 | 9.54333 | 76972.161 | 87.82 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2661722 | 7.24291 | 58418.039 | 94.84 | | ^3A1 | 2 | 0.2673708 | 7.27553 | 58681.097 | 98.43 | | ^3A1 | 3 | 0.2730370 | 7.42971 | 59924.684 | 94.54 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2117043 | 5.76077 | 46463.721 | 92.30 | | ^1B1 | 2 | 0.3746794 | 10.19555 | 82232.624 | 75.48 | | ^1B1 | 3 | 0.3913714 | 10.64976 | 85896.102 | 82.12 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1200125 | 3.26571 | 26339.693 | 99.17 | | ^3B1 | 2 | 0.3413697 | 9.28914 | 74921.992 | 92.39 | | ^3B1 | 3 | 0.3720442 | 10.12384 | 81654.266 | 94.62 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2117043 | 5.76077 | 46463.721 | 92.30 | | ^1B2 | 2 | 0.3746794 | 10.19555 | 82232.624 | 75.48 | | ^1B2 | 3 | 0.3913714 | 10.64976 | 85896.102 | 82.12 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1200125 | 3.26571 | 26339.693 | 99.17 | | ^3B2 | 2 | 0.3413697 | 9.28914 | 74921.992 | 92.39 | | ^3B2 | 3 | 0.3720442 | 10.12384 | 81654.266 | 94.62 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2749678 | 7.48225 | 60348.460 | 83.30 | | ^1A2 | 2 | 0.2780627 | 7.56647 | 61027.704 | 85.17 | | ^1A2 | 3 | 0.3711610 | 10.09980 | 81460.418 | 8.92 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2730137 | 7.42908 | 59919.581 | 94.54 | | ^3A2 | 2 | 0.2752203 | 7.48913 | 60403.876 | 93.44 | | ^3A2 | 3 | 0.3395724 | 9.24023 | 74527.526 | 11.90 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2781536213 2 ^1A1 -124.2655437804 3 ^1A1 -124.2024082397 1 ^3A1 -124.2869470413 2 ^3A1 -124.2857484601 3 ^3A1 -124.2800822631 1 ^1B1 -124.3414149216 2 ^1B1 -124.1784398067 3 ^1B1 -124.1617477736 1 ^3B1 -124.4331067434 2 ^3B1 -124.2117494970 3 ^3B1 -124.1810750007 1 ^1B2 -124.3414149216 2 ^1B2 -124.1784398067 3 ^1B2 -124.1617477736 1 ^3B2 -124.4331067434 2 ^3B2 -124.2117494970 3 ^3B2 -124.1810750007 1 ^1A2 -124.2781513963 2 ^1A2 -124.2750565357 3 ^1A2 -124.1819582359 1 ^3A2 -124.2801055137 2 ^3A2 -124.2778989045 3 ^3A2 -124.2135468173 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 105676.868 26577.736 Date and time (Linux) : Wed Jan 22 17:18:58 2020 Host name : nazare070.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 29 hours 21 minutes 24 seconds Total wall time used in DALTON: 7 hours 23 minutes 0 seconds Date and time (Linux) : Wed Jan 22 17:18:58 2020 Host name : nazare070.cluster