************************************************************************ *************** 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 09:40:54 2020 Host name : nazare013.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 1.600 ******************************************************************* *********** 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 0.58701211 Isotope 1 5 : 0.00000000 0.00000000 -1.01298789 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 -1.0129878896 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5870121104 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 : 0.846684 0.000000 Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 0.846684 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 4.996736 0.000000 1.000000 0.000000 IC 4.996736 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 101141.83 MHz ( 3.373728 cm-1) @ Nuclear repulsion energy : 28.125000000000 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 0.21816954 0.55453164 1.84971843 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 4.26 seconds Total CPU time used in HERMIT: 4.58 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 -26.389175 -7.773590 -1.796923 -0.765023 -0.345017 -0.115372 Huckel EWMO eigenvalues for symmetry : 2 -0.820799 -0.219101 Huckel EWMO eigenvalues for symmetry : 3 -0.820799 -0.219101 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 09:40:55 2020 Host name : nazare013.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 1.15 seconds WALL time used in FORMSUP is 0.57 seconds @ 1 -123.156145134 3.97D+00 -1.23D+02 5 1 1 0 Virial theorem: -V/T = 1.985767 @ MULPOP B -0.34; F 0.34; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -123.645205052 1.11D+00 -4.89D-01 5 1 1 0 Virial theorem: -V/T = 1.962368 @ MULPOP B -0.24; F 0.24; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -123.680931388 2.66D-01 -3.57D-02 5 1 1 0 Virial theorem: -V/T = 1.976505 @ MULPOP B -0.27; F 0.27; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -123.685075758 8.15D-02 -4.14D-03 5 1 1 0 Virial theorem: -V/T = 1.973633 @ MULPOP B -0.20; F 0.20; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -123.685576374 1.66D-02 -5.01D-04 5 1 1 0 Virial theorem: -V/T = 1.974331 @ MULPOP B -0.19; F 0.19; ----------------------------------------------------------------------------- @ 6 -123.685623524 3.12D-03 -4.72D-05 5 1 1 0 Virial theorem: -V/T = 1.974267 @ MULPOP B -0.18; F 0.18; ----------------------------------------------------------------------------- @ 7 -123.685625440 4.97D-04 -1.92D-06 5 1 1 0 Virial theorem: -V/T = 1.974284 @ MULPOP B -0.18; F 0.18; ----------------------------------------------------------------------------- @ 8 -123.685625478 6.71D-05 -3.73D-08 5 1 1 0 Virial theorem: -V/T = 1.974281 @ MULPOP B -0.18; F 0.18; ----------------------------------------------------------------------------- @ 9 -123.685625478 8.28D-06 -5.49D-10 5 1 1 0 Virial theorem: -V/T = 1.974281 @ MULPOP B -0.18; F 0.18; ----------------------------------------------------------------------------- @ 10 -123.685625478 9.89D-07 -5.80D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -123.685625478293 9.89D-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 -26.45367670 -7.63717344 -1.93307382 -0.99940754 -0.35960927 0.10404439 0.16780093 0.35074413 0.37717468 0.46441345 0.57034678 0.64039106 0.94567912 1.04558052 1.20311429 1.22200852 1.30826083 1.40897542 1.57684293 2.04496091 2.07960666 2.41592260 2.43722931 2.63748221 2.83361066 2 B1 -0.95857091 0.11095621 0.29881718 0.44225316 0.63994419 0.80904278 1.22846013 1.25271020 1.47515602 1.58365163 2.10846699 2.59755275 3.22326392 3.34952596 3.84922097 3.94765937 4.06997887 4.67784362 5.09968384 5.11597033 5.74581841 3 B2 -0.95857091 0.11095621 0.29881718 0.44225316 0.63994419 0.80904278 1.22846013 1.25271020 1.47515602 1.58365163 2.10846699 2.59755275 3.22326392 3.34952596 3.84922097 3.94765937 4.06997887 4.67784362 5.09968384 5.11597033 5.74581841 4 A2 0.37717468 1.04558052 1.20311429 2.07960666 2.41592260 3.41890733 3.73809369 3.98624684 5.05951692 5.57954600 6.66221080 11.79130195 12.51776272 14.99115707 16.10116141 31.51986476 E(LUMO) : 0.10404439 au (symmetry 1) - E(HOMO) : -0.35960927 au (symmetry 1) ------------------------------------------ gap : 0.46365367 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.293 0.854 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -123.685625478293 @ Nuclear repulsion: 28.125000000000 @ Electronic energy: -151.810625478293 @ Final gradient norm: 0.000000989389 Date and time (Linux) : Wed Jan 22 09:40:56 2020 Host name : nazare013.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 0.0001 0.9971 -0.0499 0.0212 -0.0027 -0.1109 0.1051 2 B :s 0.0006 0.0200 0.5324 -0.5167 0.6572 -0.6331 0.7251 3 B :s -0.0035 -0.0339 -0.0921 -0.0702 -0.1359 -3.6314 3.6913 4 B :s 0.0005 -0.0029 -0.3222 0.3525 0.1299 3.0236 -6.0715 5 B :s -0.0002 -0.0063 -0.1535 0.1763 0.3681 6.2111 -6.0271 6 B :pz 0.0007 0.0812 0.6526 -0.7153 -0.6673 0.2273 -0.1588 7 B :pz -0.0026 -0.0671 -0.1872 0.0633 0.0362 0.1212 0.2965 8 B :pz -0.0001 -0.0360 -0.3170 0.3451 0.1296 -2.1692 -3.1272 9 B :pz -0.0002 -0.0208 -0.1648 0.1868 0.0997 1.0321 1.5064 10 B :dxx 0.0001 -0.0014 -0.0084 0.0108 0.0097 0.1478 -0.1559 11 B :dyy 0.0001 -0.0014 -0.0084 0.0108 0.0097 0.1478 -0.1559 12 B :dzz -0.0001 0.0035 0.0236 -0.0302 -0.0054 0.1258 -0.1711 13 B :dxx -0.0000 -0.0022 0.0039 -0.0136 -0.0294 -1.1195 1.4010 14 B :dyy -0.0000 -0.0022 0.0039 -0.0136 -0.0294 -1.1195 1.4010 15 B :dzz 0.0002 -0.0143 0.0036 -0.0217 -0.0507 -1.1534 1.2943 16 B :dxx -0.0000 -0.0003 0.0001 -0.0050 -0.0226 -1.1684 1.3021 17 B :dyy -0.0000 -0.0003 0.0001 -0.0050 -0.0226 -1.1684 1.3021 18 B :dzz 0.0001 -0.0000 0.0046 -0.0104 -0.0484 -1.2179 1.2999 19 B :fxxz 0.0000 0.0017 0.0024 0.0018 0.0001 0.0177 0.0297 20 B :fyyz 0.0000 0.0017 0.0024 0.0018 0.0001 0.0177 0.0297 21 B :fzzz 0.0001 0.0033 0.0128 -0.0107 -0.0041 0.0124 0.0277 22 B :fxxz 0.0001 -0.0006 0.0013 -0.0038 -0.0023 0.1753 0.2704 23 B :fyyz 0.0001 -0.0006 0.0013 -0.0038 -0.0023 0.1753 0.2704 24 B :fzzz 0.0001 -0.0015 0.0050 -0.0075 -0.0057 0.1776 0.2826 25 B :g500 0.0000 -0.0000 -0.0005 0.0010 0.0017 0.0469 -0.0568 26 B :g500 0.0000 -0.0000 -0.0011 0.0020 0.0035 0.0938 -0.1136 27 B :g500 -0.0001 0.0004 -0.0005 0.0002 0.0034 0.0917 -0.1089 28 B :g500 0.0000 -0.0000 -0.0005 0.0010 0.0017 0.0469 -0.0568 29 B :g500 -0.0001 0.0004 -0.0005 0.0002 0.0034 0.0917 -0.1089 30 B :g500 -0.0000 0.0007 0.0021 -0.0029 0.0007 0.0453 -0.0503 31 F :s 1.0019 -0.0022 -0.0104 -0.0013 -0.0005 0.0061 0.0024 32 F :s 0.0100 0.0249 0.9292 0.2290 -0.1457 -0.0825 -0.0777 33 F :s 0.0005 0.0043 0.0063 -0.0024 -0.0145 -0.1121 -0.0982 34 F :s -0.0004 0.0014 -0.0753 0.1851 0.0236 0.0458 -0.0255 35 F :s -0.0053 -0.0013 -0.0979 0.1489 0.0994 1.2739 1.4294 36 F :pz -0.0058 -0.0240 -0.2453 0.9912 0.0719 -0.1133 -0.0140 37 F :pz 0.0031 0.0124 0.0236 -0.0014 -0.0033 0.0288 0.0181 38 F :pz -0.0015 -0.0427 -0.0438 -0.1443 -0.0105 -0.2290 -0.1246 39 F :pz 0.0015 0.0028 0.0376 -0.0943 -0.0464 -0.3345 -0.4772 45 F :dzz 0.0002 0.0033 0.0020 -0.0065 -0.0040 -0.0151 -0.0080 46 F :dxx 0.0003 0.0049 0.0072 0.0086 -0.0056 -0.0914 -0.0925 47 F :dyy 0.0003 0.0049 0.0072 0.0086 -0.0056 -0.0914 -0.0925 48 F :dzz 0.0009 0.0098 0.0295 0.0059 -0.0127 -0.0345 -0.0120 52 F :fxxz 0.0003 0.0050 0.0092 0.0022 -0.0031 0.0124 -0.0001 53 F :fyyz 0.0003 0.0050 0.0092 0.0022 -0.0031 0.0124 -0.0001 54 F :fzzz 0.0002 0.0035 0.0035 0.0067 -0.0001 0.0067 -0.0111 Orbital 8 9 10 11 12 13 14 1 B :s 0.1119 -0.0000 0.1915 -0.2369 -0.1209 -0.3270 -0.0000 2 B :s 0.2888 -0.0000 0.6405 -0.6243 -0.5932 -1.8452 -0.0000 3 B :s 2.3812 -0.0000 7.1786 -9.0787 -4.6299 -9.6878 -0.0000 4 B :s -16.8194 0.0000 0.3944 22.7775 -8.7244 31.6607 0.0000 5 B :s -3.0104 0.0000 -7.1807 7.4174 0.7380 4.8771 0.0000 6 B :pz 0.0369 -0.0000 0.0761 -0.6294 -0.1813 0.3644 -0.0000 7 B :pz -3.7225 0.0000 0.9180 -0.0339 -5.9079 4.8774 0.0000 8 B :pz 1.6261 -0.0000 8.2031 8.4203 7.7183 -6.9322 -0.0000 9 B :pz -0.3281 0.0000 -1.1486 -1.1300 0.3960 0.6349 0.0000 10 B :dxx -0.1553 0.1335 -0.2590 0.4030 0.0545 0.4752 0.3128 11 B :dyy -0.1553 -0.1335 -0.2590 0.4030 0.0545 0.4752 -0.3128 12 B :dzz -0.1808 -0.0000 -0.1900 0.3705 0.2838 0.2361 -0.0000 13 B :dxx 1.5684 -0.7584 1.7902 -3.5248 0.0093 -3.6968 -2.1880 14 B :dyy 1.5684 0.7584 1.7902 -3.5248 0.0093 -3.6968 2.1880 15 B :dzz 0.1148 0.0000 2.5262 -2.8994 -2.8447 -1.5943 0.0000 16 B :dxx 1.5355 0.6622 1.5066 -2.5560 -0.1510 -2.2239 0.5338 17 B :dyy 1.5355 -0.6622 1.5066 -2.5560 -0.1510 -2.2239 -0.5338 18 B :dzz 0.1525 0.0000 2.7774 -2.2719 1.5471 -1.2173 0.0000 19 B :fxxz 0.0211 0.0006 -0.0629 -0.0709 0.0275 0.0591 0.0137 20 B :fyyz 0.0211 -0.0006 -0.0629 -0.0709 0.0275 0.0591 -0.0137 21 B :fzzz -0.0363 0.0000 -0.0190 -0.0658 0.0047 0.0945 0.0000 22 B :fxxz -0.7359 0.0229 -0.3257 -0.5159 -1.3918 1.6757 -0.2185 23 B :fyyz -0.7359 -0.0229 -0.3257 -0.5159 -1.3918 1.6757 0.2185 24 B :fzzz -0.9558 0.0000 -0.2015 -0.5194 -1.3328 1.9531 0.0000 25 B :g500 -0.0631 0.0634 -0.0757 0.1445 -0.0111 0.1595 0.1672 26 B :g500 -0.1262 0.0000 -0.1513 0.2890 -0.0221 0.3189 0.0000 27 B :g500 -0.0604 0.0662 -0.1754 0.2505 0.1512 0.1838 0.1545 28 B :g500 -0.0631 -0.0634 -0.0757 0.1445 -0.0111 0.1595 -0.1672 29 B :g500 -0.0604 -0.0662 -0.1754 0.2505 0.1512 0.1838 -0.1545 30 B :g500 -0.0147 -0.0000 -0.0882 0.1037 0.1792 0.0479 -0.0000 31 F :s 0.0286 0.0000 -0.0475 -0.0218 -0.0128 -0.0317 0.0000 32 F :s 0.0782 0.0000 -0.4256 -0.2472 0.0028 -0.2038 0.0000 33 F :s -0.4848 -0.0000 0.7070 0.4044 -0.0662 0.4029 -0.0000 34 F :s 0.4292 0.0000 -0.0604 0.3610 0.8719 0.7333 0.0000 35 F :s 14.9282 -0.0000 -14.5879 -9.0721 10.8972 -19.0135 -0.0000 36 F :pz 0.1803 0.0000 -0.1688 0.0678 0.1031 0.2552 0.0000 37 F :pz 0.0238 -0.0000 -0.1206 -0.0510 -0.0485 0.0498 -0.0000 38 F :pz -1.1967 -0.0000 1.3655 0.5202 -0.8305 0.6075 -0.0000 39 F :pz -3.3319 0.0000 2.2162 2.0490 -7.5110 3.3548 0.0000 40 F :dxx -0.0129 0.0011 0.0188 0.0091 0.0005 0.0132 -0.0065 41 F :dyy -0.0129 -0.0011 0.0188 0.0091 0.0005 0.0132 0.0065 42 F :dzz -0.0063 0.0000 0.0093 0.0032 0.0128 0.0061 0.0000 43 F :dxx -0.0296 0.0036 0.0453 0.0304 0.0105 0.0308 -0.0062 44 F :dyy -0.0296 -0.0036 0.0453 0.0304 0.0105 0.0308 0.0062 45 F :dzz -0.0465 -0.0000 0.0753 0.0317 -0.0495 0.0180 -0.0000 46 F :dxx -0.4470 0.0044 0.6689 0.4332 -0.0255 0.5053 -0.0096 47 F :dyy -0.4470 -0.0044 0.6689 0.4332 -0.0255 0.5053 0.0096 48 F :dzz -0.2496 0.0000 0.4379 0.1886 0.5382 0.5371 0.0000 52 F :fxxz 0.0493 0.0029 -0.0727 -0.0196 -0.0040 -0.0420 -0.0004 53 F :fyyz 0.0493 -0.0029 -0.0727 -0.0196 -0.0040 -0.0420 0.0004 54 F :fzzz 0.0236 -0.0000 -0.0481 0.0181 -0.0640 -0.0354 -0.0000 56 F :g500 -0.0128 -0.0000 0.0163 0.0073 -0.0057 0.0119 -0.0000 57 F :g500 -0.0046 0.0003 0.0102 0.0073 0.0071 0.0038 -0.0019 59 F :g500 -0.0046 -0.0003 0.0102 0.0073 0.0071 0.0038 0.0019 Orbital 15 10 B :dxx 0.1680 11 B :dyy -0.1680 13 B :dxx -1.0692 14 B :dyy 1.0692 16 B :dxx 0.2350 17 B :dyy -0.2350 19 B :fxxz -0.0305 20 B :fyyz 0.0305 22 B :fxxz 0.5263 23 B :fyyz -0.5263 25 B :g500 0.0815 27 B :g500 0.1232 28 B :g500 -0.0815 29 B :g500 -0.1232 46 F :dxx -0.1165 47 F :dyy 0.1165 52 F :fxxz 0.0289 53 F :fyyz -0.0289 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.5446 -0.1985 0.5476 -0.1007 -1.0356 -0.9534 0.0000 2 B :px 0.0273 -0.5558 -0.9575 -0.8120 -2.2916 -0.9737 0.0000 3 B :px 0.2646 2.3751 4.1284 5.9951 5.0411 9.8187 0.0000 4 B :px 0.1316 -1.4442 -1.2761 -0.8755 -0.8584 -0.4023 -0.0000 5 B :dxz -0.0362 0.0001 -0.1539 0.2946 -0.1419 -0.1214 0.0000 6 B :dxz -0.0650 -0.0170 0.6468 -1.2771 -0.7285 2.5161 -0.0000 7 B :dxz -0.0033 -0.0398 -0.5762 1.8306 -1.5535 1.2696 -0.0000 8 B :fxxx 0.0010 -0.0133 -0.0171 -0.0304 -0.0165 -0.0612 -0.0263 9 B :fxyy 0.0010 -0.0133 -0.0171 -0.0304 -0.0165 -0.0612 0.0789 10 B :fxzz -0.0154 -0.0175 -0.0383 0.0100 -0.1351 0.0687 -0.0000 11 B :fxxx -0.0063 -0.2469 -0.3852 -0.5281 -0.7127 -0.8119 0.2178 12 B :fxyy -0.0063 -0.2469 -0.3852 -0.5281 -0.7127 -0.8119 -0.6535 13 B :fxzz -0.0189 -0.2614 -0.4521 -0.3557 -1.0758 -0.4147 -0.0000 14 B :g500 0.0022 -0.0006 -0.0616 0.1212 0.0104 -0.1537 0.0048 15 B :g500 0.0022 -0.0006 -0.0616 0.1212 0.0104 -0.1537 -0.0143 16 B :g500 -0.0024 -0.0029 -0.0713 0.1451 -0.0414 -0.1012 0.0000 17 F :px -0.9118 0.2135 -0.2457 -0.3264 0.0375 0.3561 0.0000 18 F :px -0.0146 -0.0180 -0.0534 -0.0812 0.0546 -0.3363 -0.0000 19 F :px 0.1055 0.1155 0.3201 0.0654 0.2208 1.1084 0.0000 20 F :px 0.0820 0.1407 -0.1023 -1.4812 3.4865 -4.6927 0.0000 22 F :dxz 0.0138 0.0022 -0.0041 -0.0108 0.0485 -0.0265 0.0000 23 F :dxz -0.0010 -0.0284 -0.1032 0.2179 -0.4717 0.5728 -0.0000 27 F :fxxx -0.0059 -0.0079 -0.0243 -0.0364 0.0397 -0.1674 -0.0016 28 F :fxyy -0.0059 -0.0079 -0.0243 -0.0364 0.0397 -0.1674 0.0047 29 F :fxzz -0.0088 -0.0038 -0.0156 -0.0579 0.0974 -0.2405 -0.0000 Orbital 8 9 10 11 1 B :px 0.2120 0.8709 -0.4927 0.4157 2 B :px -0.9063 -3.4971 -1.0622 1.1764 3 B :px -3.0257 8.2042 -4.6354 5.0018 4 B :px 0.0030 -1.1794 0.4346 -0.2262 5 B :dxz -0.9294 0.2102 0.3725 -0.0649 6 B :dxz 3.4938 -3.5437 -5.2588 3.1436 7 B :dxz -1.8909 -0.5301 -0.6186 0.7453 8 B :fxxx 0.0334 -0.0533 0.0296 -0.0908 9 B :fxyy 0.0334 -0.0533 0.0296 -0.0908 10 B :fxzz -0.1603 -0.2099 -0.1016 0.2153 11 B :fxxx 0.2895 -1.2717 0.6585 -0.5151 12 B :fxyy 0.2895 -1.2717 0.6585 -0.5151 13 B :fxzz -0.6175 -2.3616 -1.1169 -0.1567 14 B :g500 -0.3460 0.1818 0.2875 -0.2263 15 B :g500 -0.3460 0.1818 0.2875 -0.2263 16 B :g500 -0.4544 0.0786 0.1624 -0.1379 17 F :px -0.3197 0.2658 0.4464 -0.5039 18 F :px -0.1057 -0.9705 -1.5580 -1.2619 19 F :px 1.3573 4.9905 7.6543 4.2109 20 F :px 2.9140 2.1385 2.4283 -3.7039 21 F :dxz -0.0162 -0.0185 -0.0008 0.0381 22 F :dxz 0.0374 0.0018 0.0484 -0.0066 23 F :dxz -0.9624 -0.8916 -0.6518 1.8524 24 F :fxxx 0.0032 -0.0069 -0.0107 -0.0244 25 F :fxyy 0.0032 -0.0069 -0.0107 -0.0244 26 F :fxzz -0.0028 -0.0048 -0.0135 -0.0157 27 F :fxxx -0.0232 -0.3753 -0.6010 -0.5572 28 F :fxyy -0.0232 -0.3753 -0.6010 -0.5572 29 F :fxzz 0.0583 -0.3000 -0.5292 -0.7469 32 F :g500 -0.0137 -0.0098 -0.0112 0.0221 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.5446 -0.1985 0.5476 -0.1007 -1.0356 -0.9534 0.0000 2 B :py 0.0273 -0.5558 -0.9575 -0.8120 -2.2916 -0.9737 0.0000 3 B :py 0.2646 2.3751 4.1284 5.9951 5.0411 9.8187 0.0000 4 B :py 0.1316 -1.4442 -1.2761 -0.8755 -0.8584 -0.4023 -0.0000 5 B :dyz -0.0362 0.0001 -0.1539 0.2946 -0.1419 -0.1214 0.0000 6 B :dyz -0.0650 -0.0170 0.6468 -1.2771 -0.7285 2.5161 -0.0000 7 B :dyz -0.0033 -0.0398 -0.5762 1.8306 -1.5535 1.2696 -0.0000 8 B :fxxy 0.0010 -0.0133 -0.0171 -0.0304 -0.0165 -0.0612 0.0789 9 B :fyyy 0.0010 -0.0133 -0.0171 -0.0304 -0.0165 -0.0612 -0.0263 10 B :fyzz -0.0154 -0.0175 -0.0383 0.0100 -0.1351 0.0687 -0.0000 11 B :fxxy -0.0063 -0.2469 -0.3852 -0.5281 -0.7127 -0.8119 -0.6535 12 B :fyyy -0.0063 -0.2469 -0.3852 -0.5281 -0.7127 -0.8119 0.2178 13 B :fyzz -0.0189 -0.2614 -0.4521 -0.3557 -1.0758 -0.4147 -0.0000 14 B :g500 0.0022 -0.0006 -0.0616 0.1212 0.0104 -0.1537 -0.0143 15 B :g500 0.0022 -0.0006 -0.0616 0.1212 0.0104 -0.1537 0.0048 16 B :g500 -0.0024 -0.0029 -0.0713 0.1451 -0.0414 -0.1012 0.0000 17 F :py -0.9118 0.2135 -0.2457 -0.3264 0.0375 0.3561 0.0000 18 F :py -0.0146 -0.0180 -0.0534 -0.0812 0.0546 -0.3363 -0.0000 19 F :py 0.1055 0.1155 0.3201 0.0654 0.2208 1.1084 0.0000 20 F :py 0.0820 0.1407 -0.1023 -1.4812 3.4865 -4.6927 0.0000 22 F :dyz 0.0138 0.0022 -0.0041 -0.0108 0.0485 -0.0265 0.0000 23 F :dyz -0.0010 -0.0284 -0.1032 0.2179 -0.4717 0.5728 0.0000 27 F :fxxy -0.0059 -0.0079 -0.0243 -0.0364 0.0397 -0.1674 0.0047 28 F :fyyy -0.0059 -0.0079 -0.0243 -0.0364 0.0397 -0.1674 -0.0016 29 F :fyzz -0.0088 -0.0038 -0.0156 -0.0579 0.0974 -0.2405 -0.0000 Orbital 8 9 10 11 1 B :py 0.2120 0.8709 -0.4927 0.4157 2 B :py -0.9063 -3.4971 -1.0622 1.1764 3 B :py -3.0257 8.2042 -4.6354 5.0018 4 B :py 0.0030 -1.1794 0.4346 -0.2262 5 B :dyz -0.9294 0.2102 0.3725 -0.0649 6 B :dyz 3.4938 -3.5437 -5.2588 3.1436 7 B :dyz -1.8909 -0.5301 -0.6186 0.7453 8 B :fxxy 0.0334 -0.0533 0.0296 -0.0908 9 B :fyyy 0.0334 -0.0533 0.0296 -0.0908 10 B :fyzz -0.1603 -0.2099 -0.1016 0.2153 11 B :fxxy 0.2895 -1.2717 0.6585 -0.5151 12 B :fyyy 0.2895 -1.2717 0.6585 -0.5151 13 B :fyzz -0.6175 -2.3616 -1.1169 -0.1567 14 B :g500 -0.3460 0.1818 0.2875 -0.2263 15 B :g500 -0.3460 0.1818 0.2875 -0.2263 16 B :g500 -0.4544 0.0786 0.1624 -0.1379 17 F :py -0.3197 0.2658 0.4464 -0.5039 18 F :py -0.1057 -0.9705 -1.5580 -1.2619 19 F :py 1.3573 4.9905 7.6543 4.2109 20 F :py 2.9140 2.1385 2.4283 -3.7039 21 F :dyz -0.0162 -0.0185 -0.0008 0.0381 22 F :dyz 0.0374 0.0018 0.0484 -0.0066 23 F :dyz -0.9624 -0.8916 -0.6518 1.8524 24 F :fxxy 0.0032 -0.0069 -0.0107 -0.0244 25 F :fyyy 0.0032 -0.0069 -0.0107 -0.0244 26 F :fyzz -0.0028 -0.0048 -0.0135 -0.0157 27 F :fxxy -0.0232 -0.3753 -0.6010 -0.5572 28 F :fyyy -0.0232 -0.3753 -0.6010 -0.5572 29 F :fyzz 0.0583 -0.3000 -0.5292 -0.7469 32 F :g500 -0.0137 -0.0098 -0.0112 0.0221 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :dxy 0.2670 -0.6256 0.3361 -0.3389 1.5710 -0.0000 -0.1761 2 B :dxy -1.5168 4.3760 -2.1384 2.6947 -6.6148 0.0000 0.0310 3 B :dxy 1.3243 -1.0677 0.4700 -0.2268 0.8340 -0.0000 -0.0450 4 B :fxyz 0.0012 -0.0274 -0.0610 0.1288 0.1164 0.0000 0.3726 5 B :fxyz 0.0457 0.4371 1.0526 1.0250 0.1676 0.0000 -0.7739 6 B :g500 0.1267 -0.3344 0.1630 -0.1893 0.7047 -0.2887 0.0554 7 B :g500 0.1267 -0.3344 0.1630 -0.1893 0.7047 0.2887 0.0554 8 B :g500 0.1324 -0.3090 0.2465 -0.0226 0.7620 -0.0000 -0.8473 9 F :dxy 0.0023 0.0130 0.0091 -0.0019 0.0065 0.0000 0.0195 10 F :dxy 0.0073 0.0125 -0.0065 -0.1357 0.0049 0.0000 -0.0309 11 F :dxy 0.0088 0.0193 -0.2329 -1.9509 -0.4501 -0.0000 1.0720 12 F :fxyz -0.0017 -0.0023 -0.0091 -0.0140 -0.0117 0.0000 0.0287 13 F :fxyz 0.0059 0.0008 0.0578 0.1383 0.0395 0.0000 -0.3660 14 F :g500 -0.0001 0.0030 0.0033 0.0284 0.0058 0.0004 0.0177 15 F :g500 -0.0001 0.0030 0.0033 0.0284 0.0058 -0.0004 0.0177 16 F :g500 0.0007 0.0038 0.0068 0.0144 0.0046 -0.0000 0.0247 Orbital 8 9 10 1 B :dxy 0.0845 0.2465 0.1516 2 B :dxy -1.5459 5.3607 1.2325 3 B :dxy 0.0712 -0.5077 -0.0479 4 B :fxyz -1.1196 -0.2700 0.1517 5 B :fxyz -0.2930 -0.0725 0.4881 6 B :g500 0.2018 -0.6876 -0.0850 7 B :g500 0.2018 -0.6876 -0.0850 8 B :g500 -0.6197 -0.7930 -0.0231 9 F :dxy -0.0278 -0.0038 0.2236 10 F :dxy -0.1052 -0.0258 -0.0262 11 F :dxy 1.6193 0.3776 -1.4802 12 F :fxyz 0.0122 0.0129 -0.0535 13 F :fxyz -0.1367 -0.2637 0.7322 14 F :g500 -0.0171 -0.0032 0.1406 15 F :g500 -0.0171 -0.0032 0.1406 16 F :g500 0.0323 0.0070 0.1391 Total CPU time used in SIRIUS : 2.39 seconds Total wall time used in SIRIUS : 0.88 seconds Date and time (Linux) : Wed Jan 22 09:40:56 2020 Host name : nazare013.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | 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 : -124.0971253308654099 Iter. 1: Coupled cluster CC2 energy : -124.0970734057409430 Iter. 2: Coupled cluster CC2 energy : -124.0991879591289262 Iter. 3: Coupled cluster CC2 energy : -124.0994559633460170 Iter. 4: Coupled cluster CC2 energy : -124.0993854239547858 Iter. 5: Coupled cluster CC2 energy : -124.0993810282392076 Iter. 6: Coupled cluster CC2 energy : -124.0993848274584082 Iter. 7: Coupled cluster CC2 energy : -124.0993846927053426 Iter. 8: Coupled cluster CC2 energy : -124.0993845838687122 Iter. 9: Coupled cluster CC2 energy : -124.0993845983232404 Iter. 10: Coupled cluster CC2 energy : -124.0993846017440774 CC2 energy converged to within 0.10D-07 is -124.099384601744 Final 2-norm of the CC vector function: 1.77590975D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.6856254783 Total MP2 energy: -124.0971253309 Total CC2 energy: -124.0993846017 +--------------------------------------------+ ! 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.223 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2835894075 7.7168603252 2 0.3417689085 9.3000050814 3 0.4878160857 13.2741509314 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.815795194248736 @@ 1 2 -123.757615693200918 @@ 1 3 -123.611568516058341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3015 % Double Excitation Contribution : 2.6985 % ||T1||/||T2|| : 6.0048 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 | | 0.966748 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.081896 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.048349 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.045058 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.051095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.197283 Printed all double excitations greater than 0.032854 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6295 % Double Excitation Contribution : 2.3705 % ||T1||/||T2|| : 6.4175 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 | | 0.968342 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.063514 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.081192 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.038378 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.040115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.197615 Printed all double excitations greater than 0.030793 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2784 % Double Excitation Contribution : 2.7216 % ||T1||/||T2|| : 5.9785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.975945 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.046054 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.067677 | | 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | -0.033669 | | 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.039432 | | 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | 0.044954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197260 Printed all double excitations greater than 0.032995 -------------------------- 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.223 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2585872478 7.0365169525 2 0.3072631707 8.3610561920 3 0.4510552450 12.2738375727 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.840797353913828 @@ 1 2 -123.792121431026231 @@ 1 3 -123.648329356704195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4760 % Double Excitation Contribution (+/-): 0.0923 % / 0.4317 % ||T1||/||T2|| : 13.7778 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 | | 0.951955 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.026220 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.022942 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.019268 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.014853 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.018083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.199475 Printed all double excitations greater than 0.014478 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5724 % Double Excitation Contribution (+/-): 0.0519 % / 0.3757 % ||T1||/||T2|| : 15.2596 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 | | 0.965054 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.031666 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.016621 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.015632 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.022971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.199572 Printed all double excitations greater than 0.013078 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4082 % Double Excitation Contribution (+/-): 0.0909 % / 0.5009 % ||T1||/||T2|| : 12.9605 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 | | -0.216148 | | 1 1 | 3 5 | 223 | | 0.950752 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.015570 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.038453 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.021113 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.015765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.199407 Printed all double excitations greater than 0.015386 ******************************************************************************* -------------------------- 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.127 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2715829634 7.3901483625 2 0.4044423127 11.0054351618 3 0.5506202149 14.9831382209 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.827801638323237 @@ 2 2 -123.694942289038963 @@ 2 3 -123.548764386863496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6996 % Double Excitation Contribution : 3.3004 % ||T1||/||T2|| : 5.4129 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 | | 0.962315 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.082397 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.069829 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.058790 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.040792 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.039744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.196672 Printed all double excitations greater than 0.036334 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5164 % Double Excitation Contribution : 2.4836 % ||T1||/||T2|| : 6.2661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.949307 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.061184 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.048782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.197501 Printed all double excitations greater than 0.031519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3230 % Double Excitation Contribution : 3.6770 % ||T1||/||T2|| : 5.1182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.968039 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.041710 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.067116 | | 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.068954 | | 1 1 2 1 | 41 24 1 4 | 196 189 | 42684 | 0.058078 | | 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | -0.045899 | | 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | -0.051599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.196289 Printed all double excitations greater than 0.038351 ******************************************************************************* -------------------------- 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.127 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1983404550 5.3971183251 2 0.3525283796 9.5927851816 3 0.5471454139 14.8885840776 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.901044146755964 @@ 2 2 -123.746856222165917 @@ 2 3 -123.552239187797042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6691 % Double Excitation Contribution (+/-): 0.0556 % / 0.2754 % ||T1||/||T2|| : 17.3543 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 | | 0.806530 | | 2 1 | 2 5 | 126 | | -0.569424 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.018041 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.017472 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.013597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199669 Printed all double excitations greater than 0.011505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4272 % Double Excitation Contribution (+/-): 0.0774 % / 0.4953 % ||T1||/||T2|| : 13.1754 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 | | 0.573615 | | 2 1 | 2 5 | 126 | | 0.785186 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.026180 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.019634 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.016737 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.018311 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.020417 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.015419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.199426 Printed all double excitations greater than 0.015136 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4149 % Double Excitation Contribution (+/-): 0.0830 % / 0.5021 % ||T1||/||T2|| : 13.0350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.978966 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.027135 | | 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.027558 | | 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | 0.018554 | | 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.016724 | | 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | -0.016625 | | 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | 0.015586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.199414 Printed all double excitations greater than 0.015298 ******************************************************************************* -------------------------- 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.127 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2715829634 7.3901483625 2 0.4044423127 11.0054351618 3 0.5506202149 14.9831382209 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.827801638323251 @@ 3 2 -123.694942289039034 @@ 3 3 -123.548764386863624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6996 % Double Excitation Contribution : 3.3004 % ||T1||/||T2|| : 5.4129 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 | | 0.962315 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.082397 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.069829 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.058790 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.040792 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.039744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.196672 Printed all double excitations greater than 0.036334 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5164 % Double Excitation Contribution : 2.4836 % ||T1||/||T2|| : 6.2661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.949307 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.061184 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.048782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.197501 Printed all double excitations greater than 0.031519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3230 % Double Excitation Contribution : 3.6770 % ||T1||/||T2|| : 5.1182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.968039 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.041710 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.067116 | | 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.068954 | | 1 1 3 1 | 25 24 1 4 | 196 189 | 42684 | 0.058078 | | 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | -0.045899 | | 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | -0.051599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.196289 Printed all double excitations greater than 0.038351 ******************************************************************************* -------------------------- 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.127 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1983404550 5.3971183251 2 0.3525283796 9.5927851816 3 0.5471454139 14.8885840776 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.901044146755964 @@ 3 2 -123.746856222166002 @@ 3 3 -123.552239187797156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6691 % Double Excitation Contribution (+/-): 0.0556 % / 0.2754 % ||T1||/||T2|| : 17.3543 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 | | 0.806530 | | 3 1 | 2 5 | 126 | | -0.569424 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.018041 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.017472 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.013597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199669 Printed all double excitations greater than 0.011505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4272 % Double Excitation Contribution (+/-): 0.0774 % / 0.4953 % ||T1||/||T2|| : 13.1754 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 | | 0.573615 | | 3 1 | 2 5 | 126 | | 0.785186 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.026180 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.019634 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.016737 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.018311 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.020417 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.015419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.199426 Printed all double excitations greater than 0.015136 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4149 % Double Excitation Contribution (+/-): 0.0830 % / 0.5021 % ||T1||/||T2|| : 13.0350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.978966 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.027135 | | 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.027558 | | 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | 0.018554 | | 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.016724 | | 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | -0.016625 | | 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | 0.015586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.199414 Printed all double excitations greater than 0.015298 ******************************************************************************* -------------------------- 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. 65 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.112 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4798972848 13.0586693969 2 0.7391233568 20.1125696413 3 0.7396896580 20.1279794793 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.619487316984348 @@ 4 2 -123.360261244910745 @@ 4 3 -123.359694943770592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0611 % Double Excitation Contribution : 3.9389 % ||T1||/||T2|| : 4.9384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.977105 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.082085 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.049718 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.049720 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.047700 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.071728 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.051641 | | 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | -0.062508 | | 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.044874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.196022 Printed all double excitations greater than 0.039693 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8820 % Double Excitation Contribution : 4.1180 % ||T1||/||T2|| : 4.8253 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 | | 0.589304 | | 2 3 | 2 1 | 113 | | -0.324619 | | 3 2 | 1 1 | 81 | | -0.589174 | | 3 2 | 2 1 | 82 | | 0.324550 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.018883 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.018885 | | 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.008622 | | 4 2 2 1 | 16 1 1 3 | 171 63 | 14183 | -0.008938 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.016148 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | 0.015530 | | 4 2 2 1 | 10 2 1 5 | 165 126 | 28415 | -0.008682 | | 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | -0.008622 | | 1 2 3 1 | 43 1 1 3 | 214 63 | 14226 | 0.008938 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.016151 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.015533 | | 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.008683 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.016149 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.015532 | | 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.008624 | | 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.008682 | | 3 1 1 2 | 1 4 3 1 | 63 159 | 35771 | -0.008939 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.016152 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | 0.015535 | | 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | 0.008624 | | 3 1 1 2 | 2 26 5 1 | 126 181 | 40806 | -0.008684 | | 3 1 1 2 | 1 32 3 1 | 63 187 | 42099 | -0.008940 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.009163 | | 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.016444 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.014138 | | 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | 0.016747 | | 4 1 1 1 | 10 27 1 4 | 10 192 | 78208 | -0.009149 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.016913 | | 4 1 1 1 | 14 27 1 4 | 14 192 | 78212 | -0.012269 | | 4 1 1 1 | 2 27 2 4 | 18 192 | 78216 | 0.013099 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.024446 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.009162 | | 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | -0.026002 | | 4 1 1 1 | 6 27 5 4 | 70 192 | 78268 | 0.013628 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.030976 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.026000 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.029223 | | 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | 0.022292 | | 4 1 1 1 | 9 28 1 4 | 9 193 | 78349 | -0.012821 | | 4 1 1 1 | 12 28 1 4 | 12 193 | 78352 | -0.011495 | | 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.012640 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.017490 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.012954 | | 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | -0.013313 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.014101 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.017490 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.011697 | | 4 1 1 1 | 12 30 4 4 | 60 195 | 78684 | -0.011851 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.010373 | | 4 1 1 1 | 9 45 3 5 | 41 265 | 88605 | 0.008993 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.009164 | | 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | 0.026009 | | 4 1 1 1 | 9 46 1 5 | 9 266 | 88715 | -0.013630 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.030984 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | 0.026006 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.029229 | | 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | -0.022296 | | 4 1 1 1 | 11 46 4 5 | 59 266 | 88765 | 0.012824 | | 4 1 1 1 | 14 46 4 5 | 62 266 | 88768 | 0.011498 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.012685 | | 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | -0.009926 | | 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.009882 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.010371 | | 3 1 2 1 | 22 26 1 4 | 102 191 | 78158 | -0.008990 | | 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.016448 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.014141 | | 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | -0.016750 | | 3 1 2 1 | 11 45 1 5 | 91 265 | 88655 | 0.009151 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.016916 | | 3 1 2 1 | 15 45 1 5 | 95 265 | 88659 | 0.012272 | | 3 1 2 1 | 19 45 1 5 | 99 265 | 88663 | -0.013103 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.030985 | | 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | 0.027467 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.032228 | | 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | -0.025562 | | 3 1 2 1 | 10 46 1 5 | 90 266 | 88796 | 0.013457 | | 3 1 2 1 | 13 46 1 5 | 93 266 | 88799 | 0.013682 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.014104 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.017494 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.011700 | | 3 1 2 1 | 30 48 1 5 | 110 268 | 89100 | 0.011854 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.009163 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.030975 | | 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | -0.027460 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.032221 | | 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | 0.025557 | | 2 1 3 1 | 9 27 1 4 | 120 192 | 78318 | -0.013454 | | 2 1 3 1 | 12 27 1 4 | 123 192 | 78321 | -0.013678 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.012683 | | 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | 0.009924 | | 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.009879 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.024451 | | 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.012643 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.017494 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.012957 | | 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | 0.013316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.195839 Printed all double excitations greater than 0.008117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1550 % Double Excitation Contribution : 4.8450 % ||T1||/||T2|| : 4.4317 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 | | 0.593288 | | 2 3 | 2 1 | 113 | | -0.315361 | | 3 2 | 1 1 | 81 | | 0.593456 | | 3 2 | 2 1 | 82 | | -0.315453 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.056702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.195095 Printed all double excitations greater than 0.044023 ******************************************************************************* -------------------------- 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. 65 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.112 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4670248198 12.7083918078 2 0.7239226156 19.6989364301 3 0.7379247742 20.0799545477 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.632359781919988 @@ 4 2 -123.375461986189222 @@ 4 3 -123.361459827584582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5270 % Double Excitation Contribution (+/-): 0.0632 % / 0.4098 % ||T1||/||T2|| : 14.5051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.990770 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.026477 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.023207 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.018589 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.017621 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.015843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199526 Printed all double excitations greater than 0.013756 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6863 % Double Excitation Contribution (+/-): 0.3697 % / 0.9440 % ||T1||/||T2|| : 8.6671 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 | | 0.574504 | | 2 3 | 2 1 | 113 | | -0.352687 | | 3 2 | 1 1 | 81 | | 0.574501 | | 3 2 | 2 1 | 82 | | -0.352686 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.009453 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.009453 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.005661 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.006654 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.008301 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | 0.008081 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.008303 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | -0.008082 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.005660 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.006653 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.007187 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.007810 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.005951 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.006732 | | 4 1 1 1 | 8 27 1 4 | 8 192 | (+) 78206 | -0.007394 | | 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | 0.007971 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.007427 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.008091 | | 4 1 1 1 | 14 27 1 4 | 14 192 | (+) 78212 | 0.005741 | | 4 1 1 1 | 14 27 1 4 | 14 192 | (-) 78212 | -0.005869 | | 4 1 1 1 | 2 27 2 4 | 18 192 | (+) 78216 | -0.005680 | | 4 1 1 1 | 2 27 2 4 | 18 192 | (-) 78216 | 0.006281 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.009660 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.011276 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.006400 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.010491 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.012206 | | 4 1 1 1 | 6 27 5 4 | 70 192 | (+) 78268 | -0.005332 | | 4 1 1 1 | 6 27 5 4 | 70 192 | (-) 78268 | 0.006505 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.012576 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (+) 78344 | 0.004978 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | -0.011377 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.011622 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.013527 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | -0.009906 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | 0.010496 | | 4 1 1 1 | 9 28 1 4 | 9 193 | (+) 78349 | 0.006731 | | 4 1 1 1 | 9 28 1 4 | 9 193 | (-) 78349 | -0.006095 | | 4 1 1 1 | 12 28 1 4 | 12 193 | (+) 78352 | 0.005197 | | 4 1 1 1 | 12 28 1 4 | 12 193 | (-) 78352 | -0.005491 | | 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.006446 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | 0.008297 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.006979 | | 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | -0.007005 | | 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.005524 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | 0.008191 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (+) 78682 | -0.004760 | | 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.005909 | | 4 1 1 1 | 12 30 4 4 | 60 195 | (-) 78684 | -0.006159 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.004969 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.010489 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.012203 | | 4 1 1 1 | 9 46 1 5 | 9 266 | (+) 88715 | -0.005332 | | 4 1 1 1 | 9 46 1 5 | 9 266 | (-) 88715 | 0.006505 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.012575 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.011378 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.013529 | | 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | 0.010496 | | 4 1 1 1 | 11 46 4 5 | 59 266 | (-) 88765 | -0.006094 | | 4 1 1 1 | 14 46 4 5 | 62 266 | (-) 88768 | -0.005491 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.006605 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.006397 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | -0.007621 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (-) 89043 | 0.005062 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.004589 | | 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.005114 | | 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | -0.005254 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.011623 | | 4 1 1 1 | 2 51 2 5 | 18 271 | (+) 89434 | 0.004760 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.004969 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.007187 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.007810 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.005952 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.006733 | | 3 1 2 1 | 9 45 1 5 | 89 265 | (+) 88653 | -0.007395 | | 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | 0.007972 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.007427 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.008090 | | 3 1 2 1 | 15 45 1 5 | 95 265 | (+) 88659 | 0.005740 | | 3 1 2 1 | 15 45 1 5 | 95 265 | (-) 88659 | -0.005868 | | 3 1 2 1 | 19 45 1 5 | 99 265 | (+) 88663 | -0.005680 | | 3 1 2 1 | 19 45 1 5 | 99 265 | (-) 88663 | 0.006281 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.014406 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.012887 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.015330 | | 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | 0.012478 | | 3 1 2 1 | 10 46 1 5 | 90 266 | (-) 88796 | -0.006579 | | 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | -0.006637 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (+) 89096 | -0.004979 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.005524 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.008192 | | 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.005909 | | 3 1 2 1 | 30 48 1 5 | 110 268 | (-) 89100 | -0.006159 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.014407 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.012886 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.015328 | | 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | 0.012478 | | 2 1 3 1 | 9 27 1 4 | 120 192 | (-) 78318 | -0.006580 | | 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | -0.006638 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.006607 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.006398 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.007622 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (-) 78596 | 0.005062 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.004590 | | 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.005114 | | 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | -0.005254 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.009663 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.011279 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.006399 | | 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.006446 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.008297 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.006979 | | 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | -0.007005 | | 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | 0.009906 | | 3 2 2 2 | 7 5 1 1 | 87 280 | (+) 90781 | -0.006730 | | 3 2 2 2 | 24 12 1 1 | 104 287 | (+) 91792 | -0.005197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.198682 Printed all double excitations greater than 0.004585 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3959 % Double Excitation Contribution (+/-): 0.4111 % / 1.1930 % ||T1||/||T2|| : 7.8321 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 | | 0.596715 | | 2 3 | 2 1 | 113 | | -0.328848 | | 3 2 | 1 1 | 81 | | -0.596718 | | 3 2 | 2 1 | 82 | | 0.328852 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.028726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.198389 Printed all double excitations greater than 0.025330 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 : -124.0993846017440774 Iter. 1: Coupled cluster CCSD energy : -124.1034396819863304 Iter. 2: Coupled cluster CCSD energy : -124.1095394629523412 Iter. 3: Coupled cluster CCSD energy : -124.1091930045382128 Iter. 4: Coupled cluster CCSD energy : -124.1089915475880332 Iter. 5: Coupled cluster CCSD energy : -124.1090118529264714 Iter. 6: Coupled cluster CCSD energy : -124.1090108407802717 Iter. 7: Coupled cluster CCSD energy : -124.1090105568673749 Iter. 8: Coupled cluster CCSD energy : -124.1090107027918350 Iter. 9: Coupled cluster CCSD energy : -124.1090107713884123 Iter. 10: Coupled cluster CCSD energy : -124.1090107729625913 CCSD energy converged to within 0.10D-07 is -124.109010772963 Final 2-norm of the CC vector function: 9.34490590D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.6856254783 Total RSTAR energy: -124.0993846017 Total CCSD energy: -124.1090107730 +--------------------------------------------+ ! 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 0.2830915102 7.7033118514 2 0.3392530591 9.2315453369 3 0.4858146561 13.2196892623 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.825919262735127 @@ 1 2 -123.769757713815480 @@ 1 3 -123.623196116850480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7680 % Double Excitation Contribution : 4.2320 % ||T1||/||T2|| : 4.7571 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 | | 0.960062 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.089707 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.064563 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.071384 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.067562 | | 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.043258 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.049887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195722 Printed all double excitations greater than 0.041143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6222 % Double Excitation Contribution : 4.3778 % ||T1||/||T2|| : 4.6736 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 | | 0.960123 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.085835 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.101489 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.057299 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.071193 | | 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.044284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195573 Printed all double excitations greater than 0.041846 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0461 % Double Excitation Contribution : 4.9539 % ||T1||/||T2|| : 4.3802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.964146 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.053354 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.094727 | | 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | -0.047447 | | 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.050572 | | 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | 0.062211 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.052995 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.052995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.194983 Printed all double excitations greater than 0.044515 -------------------------- 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 0.2599069047 7.0724266436 2 0.3084121121 8.3923204761 3 0.4512469936 12.2790553168 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.849103868227303 @@ 1 2 -123.800598660907681 @@ 1 3 -123.657763779349466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1920 % Double Excitation Contribution (+/-): 0.0988 % / 0.7092 % ||T1||/||T2|| : 11.0795 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 | | 0.953647 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.033173 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.028036 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.023823 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.020020 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.026732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.199190 Printed all double excitations greater than 0.017978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2610 % Double Excitation Contribution (+/-): 0.0505 % / 0.6885 % ||T1||/||T2|| : 11.5899 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 | | 0.966805 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.041156 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.025982 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.022659 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.029185 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.020404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.199260 Printed all double excitations greater than 0.017193 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0400 % Double Excitation Contribution (+/-): 0.0935 % / 0.8665 % ||T1||/||T2|| : 10.1570 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 | | -0.209845 | | 1 1 | 3 5 | 223 | | 0.950559 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.049333 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.029808 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.021486 | | 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | 0.020156 | | 1 1 1 1 | 8 3 5 5 | 228 223 | (-) 26101 | -0.019788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.199038 Printed all double excitations greater than 0.019596 ******************************************************************************* -------------------------- 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 0.2696332238 7.3370932481 2 0.4040480507 10.9947067480 3 0.5438129639 14.7979034996 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.839377549182089 @@ 2 2 -123.704962722219989 @@ 2 3 -123.565197809041123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6476 % Double Excitation Contribution : 5.3524 % ||T1||/||T2|| : 4.2051 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 | | 0.950946 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.098713 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.088885 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.077612 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.058357 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.054145 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.056128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.194574 Printed all double excitations greater than 0.046271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8238 % Double Excitation Contribution : 4.1762 % ||T1||/||T2|| : 4.7901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.939782 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.044015 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.066195 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.069877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.195779 Printed all double excitations greater than 0.040871 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5599 % Double Excitation Contribution : 9.4401 % ||T1||/||T2|| : 3.0973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.933863 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.142422 | | 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.070285 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.131365 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.071188 | | 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.084302 | | 1 1 2 1 | 41 24 1 4 | 196 189 | 42684 | 0.062533 | | 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | -0.064200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.190326 Printed all double excitations greater than 0.061449 ******************************************************************************* -------------------------- 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 0.2000399703 5.4433644897 2 0.3520790361 9.5805579226 3 0.5449716185 14.8294320951 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.908970802644077 @@ 2 2 -123.756931736899986 @@ 2 3 -123.564039154440579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4369 % Double Excitation Contribution (+/-): 0.0571 % / 0.5060 % ||T1||/||T2|| : 13.2886 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 | | 0.808368 | | 2 1 | 2 5 | 126 | | -0.564962 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.025747 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.024424 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.017661 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.019442 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.016262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199436 Printed all double excitations greater than 0.015008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0033 % Double Excitation Contribution (+/-): 0.0809 % / 0.9158 % ||T1||/||T2|| : 9.9663 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 | | 0.565969 | | 2 1 | 2 5 | 126 | | 0.787903 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.039794 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.028206 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.026453 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.020825 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.025965 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.020204 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.020672 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.021540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.199001 Printed all double excitations greater than 0.019967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7959 % Double Excitation Contribution (+/-): 0.0850 % / 1.1191 % ||T1||/||T2|| : 9.0581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.976881 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.025326 | | 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.037340 | | 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.040727 | | 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | 0.027868 | | 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.026108 | | 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | -0.024988 | | 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | 0.025183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.021946 ******************************************************************************* -------------------------- 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 0.2696332238 7.3370932481 2 0.4040480507 10.9947067481 3 0.5438129639 14.7979034996 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.839377549182089 @@ 3 2 -123.704962722219676 @@ 3 3 -123.565197809040896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6476 % Double Excitation Contribution : 5.3524 % ||T1||/||T2|| : 4.2051 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 | | 0.950946 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.098713 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.088885 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.077612 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.058357 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.054145 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.056128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.194574 Printed all double excitations greater than 0.046271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8238 % Double Excitation Contribution : 4.1762 % ||T1||/||T2|| : 4.7901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.939782 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.044015 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.066195 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.069877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.195779 Printed all double excitations greater than 0.040871 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5599 % Double Excitation Contribution : 9.4401 % ||T1||/||T2|| : 3.0973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.933863 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.142422 | | 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.070285 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.131365 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.071188 | | 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.084302 | | 1 1 3 1 | 25 24 1 4 | 196 189 | 42684 | 0.062533 | | 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | -0.064200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.190326 Printed all double excitations greater than 0.061449 ******************************************************************************* -------------------------- 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 0.2000399703 5.4433644897 2 0.3520790361 9.5805579226 3 0.5449716185 14.8294320951 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.908970802644092 @@ 3 2 -123.756931736899716 @@ 3 3 -123.564039154440309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4369 % Double Excitation Contribution (+/-): 0.0571 % / 0.5060 % ||T1||/||T2|| : 13.2886 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 | | 0.808368 | | 3 1 | 2 5 | 126 | | -0.564962 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.025747 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.024424 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.017661 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.019442 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.016262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199436 Printed all double excitations greater than 0.015008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0033 % Double Excitation Contribution (+/-): 0.0809 % / 0.9158 % ||T1||/||T2|| : 9.9663 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 | | 0.565969 | | 3 1 | 2 5 | 126 | | 0.787903 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.039794 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.028206 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.026453 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.020825 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.025965 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.020204 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.020672 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.021540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.199001 Printed all double excitations greater than 0.019967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7959 % Double Excitation Contribution (+/-): 0.0850 % / 1.1191 % ||T1||/||T2|| : 9.0581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.976881 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.025326 | | 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.037340 | | 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.040727 | | 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | 0.027868 | | 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.026108 | | 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | -0.024988 | | 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | 0.025183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.021946 ******************************************************************************* -------------------------- 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 0.4655458686 12.6681474974 2 0.6130807469 16.6827757552 3 0.7007457585 19.0682620676 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.643464904377140 @@ 4 2 -123.495930026078852 @@ 4 3 -123.408265014478886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5049 % Double Excitation Contribution : 15.4951 % ||T1||/||T2|| : 2.3353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.914476 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.184302 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.174872 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.174872 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.149717 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.084508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.183853 Printed all double excitations greater than 0.078728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.8988 % Double Excitation Contribution : 84.1012 % ||T1||/||T2|| : 0.4348 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 | | 0.127922 | | 3 2 | 1 1 | 81 | | 0.127922 | | 4 1 | 1 5 | 65 | | 0.329598 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.535517 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.458456 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.458456 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.243814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.079747 Printed all double excitations greater than 0.183413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.4555 % Double Excitation Contribution : 89.5445 % ||T1||/||T2|| : 0.3417 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 | | -0.220686 | | 3 2 | 1 1 | 81 | | 0.220686 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.620478 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.620478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9313 Printed all single excitations greater than 0.064670 Printed all double excitations greater than 0.189256 ******************************************************************************* -------------------------- 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 0.4651698728 12.6579161318 2 0.5773638565 15.7108697281 3 0.7029028570 19.1269597044 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.643840900157898 @@ 4 2 -123.531646916464169 @@ 4 3 -123.406107915952433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9946 % Double Excitation Contribution (+/-): 0.0698 % / 0.9357 % ||T1||/||T2|| : 9.9227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.988395 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.039982 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.035979 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.030710 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.027288 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.020458 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198992 Printed all double excitations greater than 0.020054 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.4984 % Double Excitation Contribution (+/-): 0.3291 % / 88.1725 % ||T1||/||T2|| : 0.3604 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 | | -0.197978 | | 2 3 | 2 1 | 113 | | 0.127118 | | 3 2 | 1 1 | 81 | | 0.197978 | | 3 2 | 2 1 | 82 | | -0.127118 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.532430 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.474123 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.474123 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.313479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.067819 Printed all double excitations greater than 0.188151 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.7038 % Double Excitation Contribution (+/-): 0.3398 % / 38.9564 % ||T1||/||T2|| : 1.2429 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 | | 0.490426 | | 2 3 | 2 1 | 113 | | -0.200585 | | 3 2 | 1 1 | 81 | | 0.490426 | | 3 2 | 2 1 | 82 | | -0.200585 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.405463 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.405463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.155825 Printed all double excitations greater than 0.125373 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 : -124.1090107729625913 Iter. 1: Coupled cluster CC3 energy : -124.1191435526738189 Iter. 2: Coupled cluster CC3 energy : -124.1191495163954528 Iter. 3: Coupled cluster CC3 energy : -124.1194519568453103 Iter. 4: Coupled cluster CC3 energy : -124.1195009891324617 Iter. 5: Coupled cluster CC3 energy : -124.1194888957648459 Iter. 6: Coupled cluster CC3 energy : -124.1194899100061946 Iter. 7: Coupled cluster CC3 energy : -124.1194900611935736 Iter. 8: Coupled cluster CC3 energy : -124.1194899620327590 Iter. 9: Coupled cluster CC3 energy : -124.1194899664347560 CC3 energy converged to within 0.10D-07 is -124.119489966435 Final 2-norm of the CC vector function: 4.67245572D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.6856254783 Total RSTAR energy: -124.1090107730 Total CC3 energy: -124.1194899664 +--------------------------------------------+ ! 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= 0.485815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2803621988 7.6290435100 2 0.3375444217 9.1850509478 3 0.4829696248 13.1422720217 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.839127767617327 @@ 1 2 -123.781945544699752 @@ 1 3 -123.636520341651988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0099 % Double Excitation Contribution : 4.9901 % ||T1||/||T2|| : 4.3635 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 | | 0.955650 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.100512 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.066913 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.074875 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.075272 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.050434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.194946 Printed all double excitations greater than 0.044677 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1323 % Double Excitation Contribution : 4.8677 % ||T1||/||T2|| : 4.4208 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 | | 0.958183 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.091458 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.105524 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.059511 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.073265 | | 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.044222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.195072 Printed all double excitations greater than 0.044126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6129 % Double Excitation Contribution : 6.3871 % ||T1||/||T2|| : 3.8284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.957041 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.055377 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.099128 | | 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.051729 | | 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | 0.063317 | | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.056673 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.075240 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.056673 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.075240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.193507 Printed all double excitations greater than 0.050546 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= 0.482970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280365 7.629117 2 0.337546 9.185094 3 0.482973 13.142357 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.636517223156204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0099 % Double Excitation Contribution : 4.9901 % ||T1||/||T2|| : 4.3635 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 | | 0.955651 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.100512 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.066913 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.074876 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.075272 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.050434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.194946 Printed all double excitations greater than 0.044677 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1323 % Double Excitation Contribution : 4.8677 % ||T1||/||T2|| : 4.4208 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 | | 0.958183 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.091458 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.105524 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.059511 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.073265 | | 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.044222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.195072 Printed all double excitations greater than 0.044126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6129 % Double Excitation Contribution : 6.3871 % ||T1||/||T2|| : 3.8284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.957041 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.055376 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.099128 | | 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.051729 | | 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | 0.063317 | | 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.056673 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.075240 | | 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.056673 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.075240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.193507 Printed all double excitations greater than 0.050546 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= 0.337546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280572 7.634765 2 0.337661 9.188212 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= 0.337661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280572 7.634763 2 0.337661 9.188210 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.781829435160304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0512 % Double Excitation Contribution : 4.9488 % ||T1||/||T2|| : 4.3826 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 | | 0.955909 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.099837 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.066769 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.074685 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.074861 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.050422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.194988 Printed all double excitations greater than 0.044492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1544 % Double Excitation Contribution : 4.8456 % ||T1||/||T2|| : 4.4314 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 | | 0.958279 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.091134 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.105302 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.059413 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.073201 | | 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.044231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.195094 Printed all double excitations greater than 0.044025 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280649 7.636853 Converged root to diff. -0.000077 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -123.838840770783349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0655 % Double Excitation Contribution : 4.9345 % ||T1||/||T2|| : 4.3893 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 | | 0.955989 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.099599 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.066710 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.074628 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.074718 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.050422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.195003 Printed all double excitations greater than 0.044427 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.451247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2579810526 7.0200215418 2 0.3079383803 8.3794295805 3 0.4495832641 12.2337829339 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.861508913811136 @@ 1 2 -123.811551586091184 @@ 1 3 -123.669906702330323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0473 % Double Excitation Contribution (+/-): 0.1223 % / 0.8304 % ||T1||/||T2|| : 10.1964 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 | | 0.954605 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.035964 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.030180 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.025006 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.020624 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027496 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.020908 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.020908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.199045 Printed all double excitations greater than 0.019521 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1582 % Double Excitation Contribution (+/-): 0.0615 % / 0.7803 % ||T1||/||T2|| : 10.8533 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 | | 0.968809 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.044270 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.026821 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.024496 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.029827 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.020659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018350 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8614 % Double Excitation Contribution (+/-): 0.1136 % / 1.0250 % ||T1||/||T2|| : 9.3180 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 | | -0.203167 | | 1 1 | 3 5 | 223 | | 0.951624 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.054437 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.031278 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.023573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198858 Printed all double excitations greater than 0.021341 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= 0.449583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257982 7.020047 2 0.307939 8.379434 3 0.449584 12.233799 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.669906114046427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0473 % Double Excitation Contribution (+/-): 0.1223 % / 0.8304 % ||T1||/||T2|| : 10.1964 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 | | 0.954605 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.035964 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.030180 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.025006 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.020624 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027496 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.020908 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.020908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.199045 Printed all double excitations greater than 0.019521 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1582 % Double Excitation Contribution (+/-): 0.0615 % / 0.7803 % ||T1||/||T2|| : 10.8532 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 | | 0.968808 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.044270 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.026821 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.024496 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.029827 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.020659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018350 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8614 % Double Excitation Contribution (+/-): 0.1136 % / 1.0250 % ||T1||/||T2|| : 9.3180 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 | | -0.203168 | | 1 1 | 3 5 | 223 | | 0.951624 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.054437 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.031278 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.023573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198858 Printed all double excitations greater than 0.021341 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= 0.307939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258148 7.024567 2 0.308012 8.381428 Converged root to diff. -0.000073 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.811478149976963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0539 % Double Excitation Contribution (+/-): 0.1213 % / 0.8248 % ||T1||/||T2|| : 10.2319 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 | | 0.954581 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.035795 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.030068 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.024951 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.020593 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027468 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.020777 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.020777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.199052 Printed all double excitations greater than 0.019454 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1628 % Double Excitation Contribution (+/-): 0.0611 % / 0.7762 % ||T1||/||T2|| : 10.8830 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 | | 0.968721 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.044098 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.026784 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.024413 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.029798 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.020654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.199161 Printed all double excitations greater than 0.018300 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.258148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258202 7.026030 Converged root to diff. -0.000054 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -123.861288093154840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0556 % Double Excitation Contribution (+/-): 0.1210 % / 0.8234 % ||T1||/||T2|| : 10.2413 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 | | 0.954586 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.035757 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.030037 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.024935 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.020584 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027465 | | 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.020747 | | 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.020747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.199053 Printed all double excitations greater than 0.019436 ******************************************************************************* -------------------------- 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= 0.543813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2676052076 7.2819081210 2 0.4024390485 10.9509235703 3 0.5394949896 14.6804054422 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.851884758818557 @@ 2 2 -123.717050917915827 @@ 2 3 -123.579994976802212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8908 % Double Excitation Contribution : 6.1092 % ||T1||/||T2|| : 3.9203 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 | | 0.947418 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.109801 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.093153 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.081813 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.062795 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.054847 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.057020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.193794 Printed all double excitations greater than 0.049434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1323 % Double Excitation Contribution : 4.8677 % ||T1||/||T2|| : 4.4208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.937125 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.046942 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.076841 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.077186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.195072 Printed all double excitations greater than 0.044126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6048 % Double Excitation Contribution : 13.3952 % ||T1||/||T2|| : 2.5427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.912514 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.077237 | | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.173460 | | 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.077023 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.081061 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.162176 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.080456 | | 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.095624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.186123 Printed all double excitations greater than 0.073199 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= 0.539495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267610 7.282034 2 0.402444 10.951059 3 0.539503 14.680627 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.579986830677555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8908 % Double Excitation Contribution : 6.1092 % ||T1||/||T2|| : 3.9203 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 | | 0.947418 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.109800 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.093154 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.081812 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.062795 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.054848 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.057020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.193795 Printed all double excitations greater than 0.049434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1323 % Double Excitation Contribution : 4.8677 % ||T1||/||T2|| : 4.4208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.937127 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.046942 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.076840 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.077185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.195072 Printed all double excitations greater than 0.044126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6048 % Double Excitation Contribution : 13.3952 % ||T1||/||T2|| : 2.5427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.912514 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.077237 | | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.173460 | | 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.077023 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.081062 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.162176 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.080456 | | 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.095624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.186123 Printed all double excitations greater than 0.073199 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= 0.402444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267771 7.286424 2 0.402613 10.955648 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= 0.402613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267771 7.286419 2 0.402613 10.955643 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.716877466100897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9268 % Double Excitation Contribution : 6.0732 % ||T1||/||T2|| : 3.9327 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 | | 0.947613 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.109198 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.092949 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.081631 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.062588 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.054841 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.057002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.193832 Printed all double excitations greater than 0.049288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1646 % Double Excitation Contribution : 4.8354 % ||T1||/||T2|| : 4.4363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.937299 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.046818 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.076165 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.076828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.195105 Printed all double excitations greater than 0.043979 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267918 7.290409 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267917 7.290405 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -123.851572507102887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9577 % Double Excitation Contribution : 6.0423 % ||T1||/||T2|| : 3.9434 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 | | 0.947787 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.108689 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.092783 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.081469 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.062413 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.054837 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.056988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.193864 Printed all double excitations greater than 0.049162 ******************************************************************************* -------------------------- 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= 0.544972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1998512365 5.4382287807 2 0.3508771832 9.5478538419 3 0.5431788487 14.7806483458 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.919638729955267 @@ 2 2 -123.768612783260551 @@ 2 3 -123.576311117769279 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3505 % Double Excitation Contribution (+/-): 0.0666 % / 0.5829 % ||T1||/||T2|| : 12.3678 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 | | 0.810970 | | 2 1 | 2 5 | 126 | | -0.560563 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.028786 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.025613 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.018794 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.021058 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.016732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199349 Printed all double excitations greater than 0.016118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8397 % Double Excitation Contribution (+/-): 0.0992 % / 1.0611 % ||T1||/||T2|| : 9.2296 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 | | 0.561632 | | 2 1 | 2 5 | 126 | | 0.789996 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.044539 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.029515 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.028199 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022316 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.027360 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.021797 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.021782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198836 Printed all double excitations greater than 0.021543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4634 % Double Excitation Contribution (+/-): 0.1041 % / 1.4326 % ||T1||/||T2|| : 8.0048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.975641 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.034608 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.025854 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026500 | | 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.040061 | | 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.044539 | | 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | 0.028786 | | 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.027964 | | 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | -0.025785 | | 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | 0.025718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198457 Printed all double excitations greater than 0.024792 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= 0.543179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199852 5.438252 2 0.350878 9.547869 3 0.543180 14.780668 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.576310377843328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3505 % Double Excitation Contribution (+/-): 0.0666 % / 0.5829 % ||T1||/||T2|| : 12.3678 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 | | 0.810970 | | 2 1 | 2 5 | 126 | | -0.560563 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.028786 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.025613 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.018794 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.021058 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.016732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199349 Printed all double excitations greater than 0.016118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8397 % Double Excitation Contribution (+/-): 0.0992 % / 1.0611 % ||T1||/||T2|| : 9.2296 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 | | 0.561630 | | 2 1 | 2 5 | 126 | | 0.789997 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.044539 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.029515 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.028199 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022316 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.027359 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.021797 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.021782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198836 Printed all double excitations greater than 0.021543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4634 % Double Excitation Contribution (+/-): 0.1041 % / 1.4326 % ||T1||/||T2|| : 8.0048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.975641 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.034608 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.025854 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026500 | | 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.040061 | | 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.044539 | | 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | 0.028786 | | 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.027964 | | 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | -0.025785 | | 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | 0.025718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198457 Printed all double excitations greater than 0.024792 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= 0.350878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200002 5.442333 2 0.351052 9.552619 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= 0.351052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200002 5.442331 2 0.351052 9.552618 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.768437707267935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3551 % Double Excitation Contribution (+/-): 0.0661 % / 0.5788 % ||T1||/||T2|| : 12.4120 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 | | 0.810919 | | 2 1 | 2 5 | 126 | | -0.560704 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.028589 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.025534 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.018743 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.020972 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.016724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199354 Printed all double excitations greater than 0.016061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8498 % Double Excitation Contribution (+/-): 0.0981 % / 1.0521 % ||T1||/||T2|| : 9.2704 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 | | 0.561697 | | 2 1 | 2 5 | 126 | | 0.790027 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.044304 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.029455 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.028122 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022110 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.027218 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.021699 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.021764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198846 Printed all double excitations greater than 0.021450 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.200002 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200110 5.445265 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.200110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200110 5.445263 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 -123.919380211078462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3583 % Double Excitation Contribution (+/-): 0.0658 % / 0.5758 % ||T1||/||T2|| : 12.4436 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 | | 0.810925 | | 2 1 | 2 5 | 126 | | -0.560752 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.028452 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.025478 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.018703 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.020912 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.016717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199357 Printed all double excitations greater than 0.016021 ******************************************************************************* -------------------------- 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= 0.543813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2676052076 7.2819081210 2 0.4024390485 10.9509235703 3 0.5394949896 14.6804054422 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.851884758818613 @@ 3 2 -123.717050917915927 @@ 3 3 -123.579994976802453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8908 % Double Excitation Contribution : 6.1092 % ||T1||/||T2|| : 3.9203 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 | | 0.947418 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.109801 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.093153 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.081813 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.062795 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.054847 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.057020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.193794 Printed all double excitations greater than 0.049434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1323 % Double Excitation Contribution : 4.8677 % ||T1||/||T2|| : 4.4208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.937125 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.046942 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.076841 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.077186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.195072 Printed all double excitations greater than 0.044126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6048 % Double Excitation Contribution : 13.3952 % ||T1||/||T2|| : 2.5427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.912514 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.077237 | | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.173460 | | 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.077023 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.081061 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.162176 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.080456 | | 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.095624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.186123 Printed all double excitations greater than 0.073199 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= 0.539495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267610 7.282034 2 0.402444 10.951059 3 0.539503 14.680627 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.579986830677782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8908 % Double Excitation Contribution : 6.1092 % ||T1||/||T2|| : 3.9203 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 | | 0.947418 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.109800 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.093154 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.081812 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.062795 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.054848 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.057020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.193795 Printed all double excitations greater than 0.049434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1323 % Double Excitation Contribution : 4.8677 % ||T1||/||T2|| : 4.4208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.937127 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.046942 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.076840 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.077185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.195072 Printed all double excitations greater than 0.044126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6048 % Double Excitation Contribution : 13.3952 % ||T1||/||T2|| : 2.5427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.912514 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.077237 | | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.173460 | | 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.077023 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.081062 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.162176 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.080456 | | 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.095624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.186123 Printed all double excitations greater than 0.073199 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= 0.402444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267771 7.286424 2 0.402613 10.955648 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= 0.402613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267771 7.286419 2 0.402613 10.955643 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.716877466100982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9268 % Double Excitation Contribution : 6.0732 % ||T1||/||T2|| : 3.9327 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 | | 0.947613 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.109198 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.092949 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.081631 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.062588 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.054841 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.057002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.193832 Printed all double excitations greater than 0.049288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1646 % Double Excitation Contribution : 4.8354 % ||T1||/||T2|| : 4.4363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.937299 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 24 23 3 4 | 86 188 | 42348 | -0.046818 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.076165 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.076828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.195105 Printed all double excitations greater than 0.043979 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267918 7.290409 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267917 7.290405 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -123.851572507102944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9577 % Double Excitation Contribution : 6.0423 % ||T1||/||T2|| : 3.9434 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 | | 0.947787 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.108689 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.092783 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.081469 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.062413 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.054837 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.056988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.193864 Printed all double excitations greater than 0.049162 ******************************************************************************* -------------------------- 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= 0.544972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1998512365 5.4382287807 2 0.3508771832 9.5478538419 3 0.5431788487 14.7806483458 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.919638729955281 @@ 3 2 -123.768612783260650 @@ 3 3 -123.576311117769563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3505 % Double Excitation Contribution (+/-): 0.0666 % / 0.5829 % ||T1||/||T2|| : 12.3678 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 | | 0.810970 | | 3 1 | 2 5 | 126 | | -0.560563 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.028786 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.025613 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.018794 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.021058 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.016732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199349 Printed all double excitations greater than 0.016118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8397 % Double Excitation Contribution (+/-): 0.0992 % / 1.0611 % ||T1||/||T2|| : 9.2296 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 | | 0.561632 | | 3 1 | 2 5 | 126 | | 0.789996 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.044539 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.029515 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.028199 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022316 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.027360 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.021797 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.021782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198836 Printed all double excitations greater than 0.021543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4634 % Double Excitation Contribution (+/-): 0.1041 % / 1.4326 % ||T1||/||T2|| : 8.0048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.975641 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.034608 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.025854 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026500 | | 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.040061 | | 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.044539 | | 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | 0.028786 | | 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.027964 | | 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | -0.025785 | | 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | 0.025718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198457 Printed all double excitations greater than 0.024792 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= 0.543179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199852 5.438252 2 0.350878 9.547869 3 0.543180 14.780668 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.576310377843626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3505 % Double Excitation Contribution (+/-): 0.0666 % / 0.5829 % ||T1||/||T2|| : 12.3678 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 | | 0.810970 | | 3 1 | 2 5 | 126 | | -0.560563 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.028786 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.025613 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.018794 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.021058 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.016732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199349 Printed all double excitations greater than 0.016118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8397 % Double Excitation Contribution (+/-): 0.0992 % / 1.0611 % ||T1||/||T2|| : 9.2296 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 | | 0.561630 | | 3 1 | 2 5 | 126 | | 0.789997 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.044539 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.029515 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.028199 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022316 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.027359 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.021797 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.021782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198836 Printed all double excitations greater than 0.021543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4634 % Double Excitation Contribution (+/-): 0.1041 % / 1.4326 % ||T1||/||T2|| : 8.0048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.975641 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.034608 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.025854 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026500 | | 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.040061 | | 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.044539 | | 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | 0.028786 | | 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.027964 | | 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | -0.025785 | | 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | 0.025718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198457 Printed all double excitations greater than 0.024792 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= 0.350878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200002 5.442333 2 0.351052 9.552619 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= 0.351052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200002 5.442331 2 0.351052 9.552618 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.768437707268035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3551 % Double Excitation Contribution (+/-): 0.0661 % / 0.5788 % ||T1||/||T2|| : 12.4120 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 | | 0.810919 | | 3 1 | 2 5 | 126 | | -0.560704 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.028589 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.025534 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.018743 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.020972 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.016724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199354 Printed all double excitations greater than 0.016061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8498 % Double Excitation Contribution (+/-): 0.0981 % / 1.0521 % ||T1||/||T2|| : 9.2704 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 | | 0.561697 | | 3 1 | 2 5 | 126 | | 0.790027 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.044304 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.029455 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.028122 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022110 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.027218 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.021699 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.021764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198846 Printed all double excitations greater than 0.021450 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.200002 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200110 5.445265 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.200110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200110 5.445263 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 -123.919380211078490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3583 % Double Excitation Contribution (+/-): 0.0658 % / 0.5758 % ||T1||/||T2|| : 12.4436 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 | | 0.810925 | | 3 1 | 2 5 | 126 | | -0.560752 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.028452 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.025478 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.018703 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.020912 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.016717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199357 Printed all double excitations greater than 0.016021 ******************************************************************************* -------------------------- 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= 0.700746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4574421805 12.4476349271 2 0.5754002290 15.6574367057 3 0.6614144030 17.9980014432 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.662047785947863 @@ 4 2 -123.544089737438753 @@ 4 3 -123.458075563390310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.6421 % Double Excitation Contribution : 24.3579 % ||T1||/||T2|| : 1.7622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.863918 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.249617 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.229660 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.229660 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.185196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.173945 Printed all double excitations greater than 0.098707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.2498 % Double Excitation Contribution : 78.7502 % ||T1||/||T2|| : 0.5195 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 | | 0.096100 | | 3 2 | 1 1 | 81 | | 0.096100 | | 4 1 | 1 5 | 65 | | 0.428692 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.523383 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.434806 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.434806 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.222769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.092195 Printed all double excitations greater than 0.177483 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2992 % Double Excitation Contribution : 96.7008 % ||T1||/||T2|| : 0.1847 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 | | -0.126841 | | 3 2 | 1 1 | 81 | | 0.126841 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.644210 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.644210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9285 Printed all single excitations greater than 0.036327 Printed all double excitations greater than 0.196673 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= 0.661414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457565 12.450983 2 0.575804 15.668412 3 0.661870 18.010390 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= 0.661870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457564 12.450946 2 0.575799 15.668289 3 0.661865 18.010250 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.457625438422596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.7680 % Double Excitation Contribution : 24.2320 % ||T1||/||T2|| : 1.7683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.864656 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.248660 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.228997 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.228997 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.184867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.174090 Printed all double excitations greater than 0.098452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.1657 % Double Excitation Contribution : 78.8343 % ||T1||/||T2|| : 0.5182 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 | | 0.096311 | | 3 2 | 1 1 | 81 | | 0.096311 | | 4 1 | 1 5 | 65 | | 0.427550 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.523260 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.435270 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.435270 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.223325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.092012 Printed all double excitations greater than 0.177577 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3272 % Double Excitation Contribution : 96.6728 % ||T1||/||T2|| : 0.1855 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 | | -0.127376 | | 3 2 | 1 1 | 81 | | 0.127376 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.644074 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.644074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9285 Printed all single excitations greater than 0.036481 Printed all double excitations greater than 0.196645 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= 0.575799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457820 12.457922 2 0.576644 15.691274 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= 0.576644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457818 12.457858 2 0.576636 15.691057 Converged root to diff. 0.000008 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.542854220950531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.0299 % Double Excitation Contribution : 23.9701 % ||T1||/||T2|| : 1.7810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.866188 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.246686 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.227608 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.227608 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.184160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.174390 Printed all double excitations greater than 0.097919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.9944 % Double Excitation Contribution : 79.0056 % ||T1||/||T2|| : 0.5155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.096775 | | 3 2 | 1 1 | 81 | | 0.096775 | | 4 1 | 1 5 | 65 | | 0.425178 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.522994 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.436177 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.436177 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.224629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.091639 Printed all double excitations greater than 0.177770 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.457818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458147 12.466802 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.458147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458146 12.466779 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.661344254848899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.3635 % Double Excitation Contribution : 23.6365 % ||T1||/||T2|| : 1.7974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.868136 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.244171 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.225810 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.225810 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.183257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.174772 Printed all double excitations greater than 0.097235 ******************************************************************************* -------------------------- 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= 0.702903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4638890592 12.6230634194 2 0.5325017294 14.4901091500 3 0.6670407243 18.1511014313 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.655600907281652 @@ 4 2 -123.586988237077620 @@ 4 3 -123.452449242182325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8180 % Double Excitation Contribution (+/-): 0.0851 % / 1.0969 % ||T1||/||T2|| : 9.1435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.987585 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.022160 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.022160 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.044160 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.037683 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.032244 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.029235 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198814 Printed all double excitations greater than 0.021744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.1334 % Double Excitation Contribution (+/-): 0.3998 % / 92.4668 % ||T1||/||T2|| : 0.2772 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 | | -0.155221 | | 2 3 | 2 1 | 113 | | 0.100525 | | 3 2 | 1 1 | 81 | | 0.155221 | | 3 2 | 2 1 | 82 | | -0.100525 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.547937 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.479508 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.479508 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.321213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.053417 Printed all double excitations greater than 0.192735 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.2067 % Double Excitation Contribution (+/-): 0.3475 % / 78.4458 % ||T1||/||T2|| : 0.5188 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 | | 0.299716 | | 3 2 | 1 1 | 81 | | 0.299716 | | 4 1 | 1 5 | 65 | | 0.105807 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.578521 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.578521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9275 Printed all single excitations greater than 0.092102 Printed all double excitations greater than 0.177531 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= 0.667041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.463919 12.623876 2 0.532946 14.502207 3 0.667443 18.162054 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= 0.667443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.463919 12.623873 2 0.532942 14.502081 3 0.667440 18.161958 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.452050278201796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8199 % Double Excitation Contribution (+/-): 0.0849 % / 1.0952 % ||T1||/||T2|| : 9.1508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.987593 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.022120 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.022120 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.044114 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.037662 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.032231 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.029218 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198816 Printed all double excitations greater than 0.021727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.1556 % Double Excitation Contribution (+/-): 0.3987 % / 92.4457 % ||T1||/||T2|| : 0.2776 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 | | -0.155445 | | 2 3 | 2 1 | 113 | | 0.100718 | | 3 2 | 1 1 | 81 | | 0.155445 | | 3 2 | 2 1 | 82 | | -0.100718 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.547492 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.479601 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.479601 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.321453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.053500 Printed all double excitations greater than 0.192712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.3940 % Double Excitation Contribution (+/-): 0.3469 % / 78.2590 % ||T1||/||T2|| : 0.5217 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 | | 0.301096 | | 3 2 | 1 1 | 81 | | 0.301096 | | 4 1 | 1 5 | 65 | | 0.105460 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.577784 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.577784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9274 Printed all single excitations greater than 0.092507 Printed all double excitations greater than 0.177320 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= 0.532942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.464029 12.626879 2 0.534511 14.544795 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= 0.534511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.464029 12.626868 2 0.534495 14.544350 Converged root to diff. 0.000016 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.584994914815766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8271 % Double Excitation Contribution (+/-): 0.0843 % / 1.0886 % ||T1||/||T2|| : 9.1792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.987629 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.022030 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.022030 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.043899 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.037578 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.032164 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.029133 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198824 Printed all double excitations greater than 0.021660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.2436 % Double Excitation Contribution (+/-): 0.3954 % / 92.3610 % ||T1||/||T2|| : 0.2795 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 | | -0.156328 | | 2 3 | 2 1 | 113 | | 0.101478 | | 3 2 | 1 1 | 81 | | 0.156328 | | 3 2 | 2 1 | 82 | | -0.101478 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.546041 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.479806 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.479806 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.322288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.053828 Printed all double excitations greater than 0.192620 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.464029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.464082 12.628311 Converged root to diff. -0.000053 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.655408044077632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8300 % Double Excitation Contribution (+/-): 0.0841 % / 1.0860 % ||T1||/||T2|| : 9.1906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.987643 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.021986 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.021986 | | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.043825 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.037548 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.032139 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.029103 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198827 Printed all double excitations greater than 0.021634 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -123.6856254783 Total MP2 energy: -124.0971253309 Total CC2 energy: -124.0993846017 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2835894 | 7.71686 | 62240.680 | 97.30 | | ^1A1 | 2 | 0.3417689 | 9.30001 | 75009.605 | 97.63 | | ^1A1 | 3 | 0.4878161 | 13.27415 | 107063.255 | 97.28 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2585872 | 7.03652 | 56753.340 | 99.48 | | ^3A1 | 2 | 0.3072632 | 8.36106 | 67436.471 | 99.57 | | ^3A1 | 3 | 0.4510552 | 12.27384 | 98995.183 | 99.41 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2715830 | 7.39015 | 59605.570 | 96.70 | | ^1B1 | 2 | 0.4044423 | 11.00544 | 88764.827 | 97.52 | | ^1B1 | 3 | 0.5506202 | 14.98314 | 120847.168 | 96.32 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1983405 | 5.39712 | 43530.698 | 99.67 | | ^3B1 | 2 | 0.3525284 | 9.59279 | 77371.035 | 99.43 | | ^3B1 | 3 | 0.5471454 | 14.88858 | 120084.537 | 99.41 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2715830 | 7.39015 | 59605.570 | 96.70 | | ^1B2 | 2 | 0.4044423 | 11.00544 | 88764.827 | 97.52 | | ^1B2 | 3 | 0.5506202 | 14.98314 | 120847.168 | 96.32 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1983405 | 5.39712 | 43530.698 | 99.67 | | ^3B2 | 2 | 0.3525284 | 9.59279 | 77371.035 | 99.43 | | ^3B2 | 3 | 0.5471454 | 14.88858 | 120084.537 | 99.41 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4798973 | 13.05867 | 105325.279 | 96.06 | | ^1A2 | 2 | 0.7391234 | 20.11257 | 162218.825 | 95.88 | | ^1A2 | 3 | 0.7396897 | 20.12798 | 162343.114 | 95.15 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4670248 | 12.70839 | 102500.099 | 99.53 | | ^3A2 | 2 | 0.7239226 | 19.69894 | 158882.648 | 98.69 | | ^3A2 | 3 | 0.7379248 | 20.07995 | 161955.766 | 98.40 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.8157951942 2 ^1A1 -123.7576156932 3 ^1A1 -123.6115685161 1 ^3A1 -123.8407973539 2 ^3A1 -123.7921214310 3 ^3A1 -123.6483293567 1 ^1B1 -123.8278016383 2 ^1B1 -123.6949422890 3 ^1B1 -123.5487643869 1 ^3B1 -123.9010441468 2 ^3B1 -123.7468562222 3 ^3B1 -123.5522391878 1 ^1B2 -123.8278016383 2 ^1B2 -123.6949422890 3 ^1B2 -123.5487643869 1 ^3B2 -123.9010441468 2 ^3B2 -123.7468562222 3 ^3B2 -123.5522391878 1 ^1A2 -123.6194873170 2 ^1A2 -123.3602612449 3 ^1A2 -123.3596949438 1 ^3A2 -123.6323597819 2 ^3A2 -123.3754619862 3 ^3A2 -123.3614598276 Total SCF energy: -123.6856254783 Total RSTAR energy: -124.0993846017 Total CCSD energy: -124.1090107730 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2830915 | 7.70331 | 62131.404 | 95.77 | | ^1A1 | 2 | 0.3392531 | 9.23155 | 74457.439 | 95.62 | | ^1A1 | 3 | 0.4858147 | 13.21969 | 106623.992 | 95.05 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2599069 | 7.07243 | 57042.972 | 99.19 | | ^3A1 | 2 | 0.3084121 | 8.39232 | 67688.634 | 99.26 | | ^3A1 | 3 | 0.4512470 | 12.27906 | 99037.267 | 99.04 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2696332 | 7.33709 | 59177.652 | 94.65 | | ^1B1 | 2 | 0.4040481 | 10.99471 | 88678.296 | 95.82 | | ^1B1 | 3 | 0.5438130 | 14.79790 | 119353.149 | 90.56 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2000400 | 5.44336 | 43903.698 | 99.44 | | ^3B1 | 2 | 0.3520790 | 9.58056 | 77272.416 | 99.00 | | ^3B1 | 3 | 0.5449716 | 14.82943 | 119607.444 | 98.80 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2696332 | 7.33709 | 59177.652 | 94.65 | | ^1B2 | 2 | 0.4040481 | 10.99471 | 88678.296 | 95.82 | | ^1B2 | 3 | 0.5438130 | 14.79790 | 119353.149 | 90.56 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2000400 | 5.44336 | 43903.698 | 99.44 | | ^3B2 | 2 | 0.3520790 | 9.58056 | 77272.416 | 99.00 | | ^3B2 | 3 | 0.5449716 | 14.82943 | 119607.444 | 98.80 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4655459 | 12.66815 | 102175.507 | 84.50 | | ^1A2 | 2 | 0.6130807 | 16.68278 | 134555.670 | 15.90 | | ^1A2 | 3 | 0.7007458 | 19.06826 | 153795.916 | 10.46 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4651699 | 12.65792 | 102092.985 | 98.99 | | ^3A2 | 2 | 0.5773639 | 15.71087 | 126716.718 | 11.50 | | ^3A2 | 3 | 0.7029029 | 19.12696 | 154269.344 | 60.70 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.8259192627 2 ^1A1 -123.7697577138 3 ^1A1 -123.6231961169 1 ^3A1 -123.8491038682 2 ^3A1 -123.8005986609 3 ^3A1 -123.6577637793 1 ^1B1 -123.8393775492 2 ^1B1 -123.7049627222 3 ^1B1 -123.5651978090 1 ^3B1 -123.9089708026 2 ^3B1 -123.7569317369 3 ^3B1 -123.5640391544 1 ^1B2 -123.8393775492 2 ^1B2 -123.7049627222 3 ^1B2 -123.5651978090 1 ^3B2 -123.9089708026 2 ^3B2 -123.7569317369 3 ^3B2 -123.5640391544 1 ^1A2 -123.6434649044 2 ^1A2 -123.4959300261 3 ^1A2 -123.4082650145 1 ^3A2 -123.6438409002 2 ^3A2 -123.5316469165 3 ^3A2 -123.4061079160 Total SCF energy: -123.6856254783 Total RSTAR energy: -124.1090107730 Total CC3 energy: -124.1194899664 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2806492 | 7.63685 | 61595.378 | 95.07 | | ^1A1 | 2 | 0.3376605 | 9.18821 | 74107.920 | 95.15 | | ^1A1 | 3 | 0.4829727 | 13.14236 | 106000.264 | 93.61 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2582019 | 7.02603 | 56668.760 | 99.06 | | ^3A1 | 2 | 0.3080118 | 8.38143 | 67600.779 | 99.16 | | ^3A1 | 3 | 0.4495839 | 12.23380 | 98672.249 | 98.86 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2679175 | 7.29040 | 58801.085 | 93.96 | | ^1B1 | 2 | 0.4026125 | 10.95564 | 88363.229 | 95.16 | | ^1B1 | 3 | 0.5395031 | 14.68063 | 118407.251 | 86.60 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2001098 | 5.44526 | 43919.014 | 99.36 | | ^3B1 | 2 | 0.3510523 | 9.55262 | 77047.064 | 98.85 | | ^3B1 | 3 | 0.5431796 | 14.78067 | 119214.139 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2679175 | 7.29040 | 58801.085 | 93.96 | | ^1B2 | 2 | 0.4026125 | 10.95564 | 88363.229 | 95.16 | | ^1B2 | 3 | 0.5395031 | 14.68063 | 118407.251 | 86.60 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2001098 | 5.44526 | 43919.014 | 99.36 | | ^3B2 | 2 | 0.3510523 | 9.55262 | 77047.064 | 98.85 | | ^3B2 | 3 | 0.5431796 | 14.78067 | 119214.139 | 98.46 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4581457 | 12.46678 | 100551.360 | 76.36 | | ^1A2 | 2 | 0.5766357 | 15.69106 | 126556.917 | 20.99 | | ^1A2 | 3 | 0.6618645 | 18.01025 | 145262.472 | 3.33 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4640819 | 12.62831 | 101854.208 | 98.83 | | ^3A2 | 2 | 0.5344951 | 14.54435 | 117308.103 | 7.24 | | ^3A2 | 3 | 0.6674397 | 18.16196 | 146486.078 | 21.39 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.8388407708 2 ^1A1 -123.7818294352 3 ^1A1 -123.6365172232 1 ^3A1 -123.8612880932 2 ^3A1 -123.8114781500 3 ^3A1 -123.6699061140 1 ^1B1 -123.8515725071 2 ^1B1 -123.7168774661 3 ^1B1 -123.5799868307 1 ^3B1 -123.9193802111 2 ^3B1 -123.7684377073 3 ^3B1 -123.5763103778 1 ^1B2 -123.8515725071 2 ^1B2 -123.7168774661 3 ^1B2 -123.5799868307 1 ^3B2 -123.9193802111 2 ^3B2 -123.7684377073 3 ^3B2 -123.5763103778 1 ^1A2 -123.6613442548 2 ^1A2 -123.5428542210 3 ^1A2 -123.4576254384 1 ^3A2 -123.6554080441 2 ^3A2 -123.5849949148 3 ^3A2 -123.4520502782 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 62924.543 15930.799 Date and time (Linux) : Wed Jan 22 14:06:27 2020 Host name : nazare013.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 17 hours 28 minutes 52 seconds Total wall time used in DALTON: 4 hours 25 minutes 33 seconds Date and time (Linux) : Wed Jan 22 14:06:27 2020 Host name : nazare013.cluster