************************************************************************ *************** 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 09:40:38 2020 Host name : nazare040.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 1.400 ******************************************************************* *********** 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 0.51363560 Isotope 1 5 : 0.00000000 0.00000000 -0.88636440 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 -0.8863644034 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5136355966 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 : 0.740848 0.000000 Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 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 0.740848 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.825626 0.000000 1.000000 0.000000 IC 3.825626 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 132103.61 MHz ( 4.406502 cm-1) @ Nuclear repulsion energy : 32.142857142857 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 0.19089835 0.48521518 1.61850363 Time used in DERHAM is 0.13 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.32 seconds Total CPU time used in HERMIT: 4.64 seconds Total wall time used in HERMIT: 1.17 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 -26.391464 -7.826196 -1.788232 -0.746174 -0.325980 -0.107055 Huckel EWMO eigenvalues for symmetry : 2 -0.838697 -0.201203 Huckel EWMO eigenvalues for symmetry : 3 -0.838697 -0.201203 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 09:40:39 2020 Host name : nazare040.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 1.19 seconds WALL time used in FORMSUP is 0.60 seconds @ 1 -122.343458829 5.09D+00 -1.22D+02 5 1 1 0 Virial theorem: -V/T = 1.970892 @ MULPOP B -0.65; F 0.65; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -123.028969942 1.48D+00 -6.86D-01 5 1 1 0 Virial theorem: -V/T = 1.938950 @ MULPOP B -0.21; F 0.21; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -123.085441072 3.16D-01 -5.65D-02 5 1 1 0 Virial theorem: -V/T = 1.957902 @ MULPOP B -0.19; F 0.19; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -123.090962831 8.52D-02 -5.52D-03 5 1 1 0 Virial theorem: -V/T = 1.954893 @ MULPOP B -0.10; F 0.10; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -123.091574036 1.88D-02 -6.11D-04 5 1 1 0 Virial theorem: -V/T = 1.955463 @ MULPOP B -0.08; F 0.08; ----------------------------------------------------------------------------- @ 6 -123.091639462 4.14D-03 -6.54D-05 5 1 1 0 Virial theorem: -V/T = 1.955416 @ MULPOP B -0.06; F 0.06; ----------------------------------------------------------------------------- @ 7 -123.091642644 6.70D-04 -3.18D-06 5 1 1 0 Virial theorem: -V/T = 1.955436 @ MULPOP B -0.06; F 0.06; ----------------------------------------------------------------------------- @ 8 -123.091642719 9.06D-05 -7.51D-08 5 1 1 0 Virial theorem: -V/T = 1.955432 @ MULPOP B -0.06; F 0.06; ----------------------------------------------------------------------------- @ 9 -123.091642720 1.07D-05 -1.09D-09 5 1 1 0 Virial theorem: -V/T = 1.955432 @ MULPOP B -0.06; F 0.06; ----------------------------------------------------------------------------- @ 10 -123.091642720 1.20D-06 -1.18D-11 5 1 1 0 Virial theorem: -V/T = 1.955432 @ MULPOP B -0.06; F 0.06; ----------------------------------------------------------------------------- @ 11 -123.091642720 3.25D-07 -1.14D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -123.091642720173 3.25D-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 -26.47057516 -7.68169509 -1.94643874 -0.99861440 -0.35161159 0.09936747 0.17012567 0.35217883 0.37824875 0.45903055 0.57393617 0.64789251 0.94748228 1.03996354 1.19861219 1.21959614 1.32703807 1.39871123 1.65114010 2.03867737 2.12019355 2.41332724 2.43823843 2.84087153 2.87148176 2 B1 -1.04254438 0.11354348 0.32408963 0.43451717 0.64756631 0.85076394 1.23097091 1.25344686 1.45003665 1.66284346 2.14841473 2.64525359 3.34956406 3.42033839 3.88795149 3.94366889 4.02093696 4.66511201 5.17088986 5.30918808 6.03151314 3 B2 -1.04254438 0.11354348 0.32408963 0.43451717 0.64756631 0.85076394 1.23097091 1.25344686 1.45003665 1.66284346 2.14841473 2.64525359 3.34956406 3.42033839 3.88795149 3.94366889 4.02093696 4.66511201 5.17088986 5.30918808 6.03151314 4 A2 0.37824875 1.03996354 1.19861219 2.12019355 2.41332724 3.42356721 3.69758823 4.09471490 5.03799784 5.60759231 7.07895496 11.79709961 12.61325824 15.10297788 16.21853642 31.54559661 E(LUMO) : 0.09936747 au (symmetry 1) - E(HOMO) : -0.35161159 au (symmetry 1) ------------------------------------------ gap : 0.45097906 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.487 0.922 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -123.091642720173 @ Nuclear repulsion: 32.142857142857 @ Electronic energy: -155.234499863030 @ Final gradient norm: 0.000000324893 Date and time (Linux) : Wed Jan 22 09:40:40 2020 Host name : nazare040.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 0.0004 0.9891 -0.0659 0.0314 0.0018 -0.1119 0.0909 2 B :s 0.0012 0.0107 0.6591 -0.5819 0.6596 -0.6275 0.6534 3 B :s -0.0060 -0.0467 -0.2401 -0.0323 -0.1147 -3.4031 3.4120 4 B :s 0.0003 -0.0000 -0.3884 0.3990 0.0758 3.5514 -6.5630 5 B :s -0.0004 -0.0036 -0.1928 0.1993 0.3773 6.1074 -6.1286 6 B :pz 0.0012 0.1490 0.8130 -0.9191 -0.6977 0.2052 -0.2131 7 B :pz -0.0043 -0.1122 -0.3066 0.1379 0.0758 0.4805 0.1932 8 B :pz -0.0007 -0.0700 -0.4036 0.4395 0.1679 -2.1238 -3.0474 9 B :pz -0.0003 -0.0381 -0.2057 0.2387 0.1009 1.0274 1.5123 10 B :dxx 0.0002 -0.0001 -0.0035 0.0064 0.0076 0.1491 -0.1419 11 B :dyy 0.0002 -0.0001 -0.0035 0.0064 0.0076 0.1491 -0.1419 12 B :dzz -0.0001 0.0084 0.0251 -0.0359 -0.0047 0.1455 -0.1396 13 B :dxx 0.0001 -0.0032 0.0048 -0.0120 -0.0339 -1.1533 1.3904 14 B :dyy 0.0001 -0.0032 0.0048 -0.0120 -0.0339 -1.1533 1.3904 15 B :dzz 0.0001 -0.0236 0.0052 -0.0182 -0.0567 -1.0531 1.2378 16 B :dxx -0.0000 -0.0003 0.0007 -0.0055 -0.0215 -1.1714 1.3396 17 B :dyy -0.0000 -0.0003 0.0007 -0.0055 -0.0215 -1.1714 1.3396 18 B :dzz 0.0000 -0.0001 0.0048 -0.0118 -0.0501 -1.1783 1.3442 19 B :fxxz 0.0001 0.0048 0.0078 -0.0036 -0.0031 0.0089 0.0297 20 B :fyyz 0.0001 0.0048 0.0078 -0.0036 -0.0031 0.0089 0.0297 21 B :fzzz 0.0001 0.0065 0.0158 -0.0136 -0.0059 0.0132 0.0328 22 B :fxxz 0.0001 -0.0006 0.0052 -0.0063 -0.0077 0.1982 0.2412 23 B :fyyz 0.0001 -0.0006 0.0052 -0.0063 -0.0077 0.1982 0.2412 24 B :fzzz 0.0001 -0.0020 0.0072 -0.0084 -0.0105 0.2161 0.2576 25 B :g500 0.0000 0.0000 0.0000 0.0006 0.0017 0.0485 -0.0551 26 B :g500 0.0000 0.0001 0.0001 0.0012 0.0034 0.0969 -0.1102 27 B :g500 -0.0000 0.0014 -0.0000 -0.0014 0.0036 0.0911 -0.1003 28 B :g500 0.0000 0.0000 0.0000 0.0006 0.0017 0.0485 -0.0551 29 B :g500 -0.0000 0.0014 -0.0000 -0.0014 0.0036 0.0911 -0.1003 30 B :g500 -0.0001 0.0015 0.0013 -0.0030 0.0014 0.0444 -0.0432 31 F :s 1.0020 -0.0038 -0.0088 -0.0037 -0.0009 0.0075 0.0041 32 F :s 0.0120 0.0525 0.9685 0.1599 -0.1661 -0.0652 -0.0738 33 F :s 0.0010 0.0058 0.0009 0.0020 -0.0168 -0.1026 -0.1489 34 F :s 0.0016 -0.0145 -0.0202 0.2335 -0.0025 -0.1693 -0.0071 35 F :s -0.0061 0.0048 -0.1426 0.1781 0.1827 0.6306 2.3065 36 F :pz -0.0080 -0.0497 -0.2603 1.0477 0.0409 -0.1242 -0.0212 37 F :pz 0.0036 0.0141 0.0319 0.0024 -0.0069 0.0278 0.0473 38 F :pz -0.0015 -0.0214 -0.0968 -0.1922 0.0039 -0.0708 -0.3456 39 F :pz 0.0021 0.0074 0.0465 -0.1042 -0.0761 -0.1550 -0.6382 45 F :dzz -0.0004 0.0107 0.0129 -0.0177 -0.0109 -0.0087 -0.0176 46 F :dxx 0.0004 0.0064 0.0138 0.0112 -0.0100 -0.0908 -0.1291 47 F :dyy 0.0004 0.0064 0.0138 0.0112 -0.0100 -0.0908 -0.1291 48 F :dzz 0.0010 0.0091 0.0415 0.0108 -0.0210 -0.0640 -0.0325 52 F :fxxz 0.0003 0.0045 0.0115 0.0054 -0.0044 0.0081 0.0188 53 F :fyyz 0.0003 0.0045 0.0115 0.0054 -0.0044 0.0081 0.0188 54 F :fzzz 0.0002 0.0025 0.0056 0.0105 -0.0007 0.0048 0.0041 Orbital 8 9 10 11 12 13 14 1 B :s -0.0669 0.0000 0.2239 -0.1845 -0.2000 -0.2782 0.0000 2 B :s -0.0647 0.0000 0.7860 -0.4288 -0.9691 -1.7123 0.0000 3 B :s 0.0738 -0.0000 8.0436 -7.8537 -8.4627 -5.8322 0.0000 4 B :s 18.6078 -0.0000 -1.5905 23.7089 -12.4943 36.3261 -0.0000 5 B :s 2.9305 0.0000 -7.4686 7.2913 0.1403 4.8532 0.0000 6 B :pz -0.0196 0.0000 0.1765 -0.6116 -0.2602 0.1063 0.0000 7 B :pz 5.1702 -0.0000 0.4611 0.2892 -7.4089 8.0656 -0.0000 8 B :pz -2.1577 0.0000 7.6923 8.7085 8.9366 -7.7327 0.0000 9 B :pz 0.3037 -0.0000 -1.1509 -1.1384 0.4271 0.6565 -0.0000 10 B :dxx 0.0883 -0.1353 -0.3135 0.3419 0.1665 0.3989 -0.3019 11 B :dyy 0.0883 0.1353 -0.3135 0.3419 0.1665 0.3989 0.3019 12 B :dzz 0.1920 0.0000 -0.2432 0.3036 0.3858 0.3111 0.0000 13 B :dxx -1.2838 0.7580 2.1860 -3.3406 -0.4938 -3.4384 2.1664 14 B :dyy -1.2838 -0.7580 2.1860 -3.3406 -0.4938 -3.4384 -2.1664 15 B :dzz 0.2012 -0.0000 2.5208 -2.7405 -3.1028 -0.8080 -0.0000 16 B :dxx -1.5849 -0.6623 1.6419 -2.5720 0.0761 -2.3317 -0.5283 17 B :dyy -1.5849 0.6623 1.6419 -2.5720 0.0761 -2.3317 0.5283 18 B :dzz -0.2183 -0.0000 2.7685 -2.2044 2.0023 -1.3672 -0.0000 19 B :fxxz -0.0422 -0.0025 -0.0490 -0.0811 0.0205 0.0055 -0.0043 20 B :fyyz -0.0422 0.0025 -0.0490 -0.0811 0.0205 0.0055 0.0043 21 B :fzzz 0.0250 -0.0000 -0.0236 -0.0823 0.0329 0.0857 -0.0000 22 B :fxxz 0.8979 -0.0265 -0.3376 -0.4862 -1.6841 2.0373 0.2422 23 B :fyyz 0.8979 0.0265 -0.3376 -0.4862 -1.6841 2.0373 -0.2422 24 B :fzzz 1.1055 -0.0000 -0.2598 -0.4966 -1.5116 2.3341 -0.0000 25 B :g500 0.0466 -0.0635 -0.0946 0.1322 0.0183 0.1449 -0.1644 26 B :g500 0.0932 -0.0000 -0.1891 0.2645 0.0367 0.2898 -0.0000 27 B :g500 0.0420 -0.0675 -0.1924 0.2258 0.1894 0.1580 -0.1438 28 B :g500 0.0466 0.0635 -0.0946 0.1322 0.0183 0.1449 0.1644 29 B :g500 0.0420 0.0675 -0.1924 0.2258 0.1894 0.1580 0.1438 30 B :g500 0.0098 0.0000 -0.0906 0.0920 0.2017 0.0351 0.0000 31 F :s -0.0278 -0.0000 -0.0482 -0.0284 -0.0063 -0.0286 -0.0000 32 F :s -0.0663 -0.0000 -0.4062 -0.2870 0.0222 -0.2158 -0.0000 33 F :s 0.4285 -0.0000 0.6154 0.5173 -0.1819 0.3429 -0.0000 34 F :s -1.1706 -0.0000 0.1107 0.2767 1.0158 -0.5430 -0.0000 35 F :s -18.9397 0.0000 -13.6250 -11.7498 18.6510 -27.1678 0.0000 36 F :pz -0.1826 0.0000 -0.2033 0.0399 0.1203 0.2017 0.0000 37 F :pz -0.0250 0.0000 -0.1203 -0.1269 0.0123 0.0788 0.0000 38 F :pz 1.7809 0.0000 1.1612 1.1167 -1.8494 1.5942 0.0000 39 F :pz 3.7602 -0.0000 1.5533 2.0751 -10.0635 4.7029 -0.0000 40 F :dxx 0.0123 -0.0012 0.0171 0.0127 -0.0019 0.0123 0.0069 41 F :dyy 0.0123 0.0012 0.0171 0.0127 -0.0019 0.0123 -0.0069 42 F :dzz 0.0064 -0.0000 0.0140 0.0028 0.0107 0.0030 -0.0000 43 F :dxx 0.0272 -0.0041 0.0416 0.0388 0.0025 0.0269 0.0068 44 F :dyy 0.0272 0.0041 0.0416 0.0388 0.0025 0.0269 -0.0068 45 F :dzz 0.0342 -0.0000 0.0515 0.0357 -0.0655 0.0095 -0.0000 46 F :dxx 0.4443 0.0017 0.6188 0.5344 -0.1942 0.5262 -0.0294 47 F :dyy 0.4443 -0.0017 0.6188 0.5344 -0.1942 0.5262 0.0294 48 F :dzz 0.2076 -0.0000 0.4782 0.2593 0.5782 0.3576 -0.0000 52 F :fxxz -0.0635 -0.0038 -0.0689 -0.0684 0.0143 -0.0493 0.0054 53 F :fyyz -0.0635 0.0038 -0.0689 -0.0684 0.0143 -0.0493 -0.0054 54 F :fzzz -0.0492 0.0000 -0.0571 -0.0251 -0.0321 -0.0472 0.0000 56 F :g500 0.0121 -0.0000 0.0135 0.0109 -0.0071 0.0119 -0.0000 57 F :g500 0.0037 -0.0003 0.0116 0.0073 0.0049 0.0010 0.0023 59 F :g500 0.0037 0.0003 0.0116 0.0073 0.0049 0.0010 -0.0023 Orbital 15 10 B :dxx -0.1928 11 B :dyy 0.1928 13 B :dxx 1.0614 14 B :dyy -1.0614 16 B :dxx -0.2407 17 B :dyy 0.2407 22 B :fxxz -0.5686 23 B :fyyz 0.5686 25 B :g500 -0.0851 27 B :g500 -0.1468 28 B :g500 0.0851 29 B :g500 0.1468 46 F :dxx 0.2357 47 F :dyy -0.2357 52 F :fxxz -0.0422 53 F :fyyz 0.0422 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.7055 -0.1153 0.4448 -0.1938 0.9672 -0.9797 0.0000 2 B :px 0.0877 -0.6003 -1.0890 -0.6291 2.7865 -0.4960 -0.0000 3 B :px 0.3579 2.4843 3.4907 7.5184 -2.8496 10.6609 -0.0000 4 B :px 0.1740 -1.5095 -1.0801 -1.1153 0.6655 -0.4808 -0.0000 5 B :dxz -0.0436 0.0007 -0.2356 0.3283 0.2082 -0.1351 -0.0000 6 B :dxz -0.0574 -0.0024 0.7674 -0.9214 1.2048 3.1877 0.0000 7 B :dxz -0.0022 -0.0623 -0.8937 1.7457 1.9701 1.2310 -0.0000 8 B :fxxx -0.0019 -0.0142 -0.0090 -0.0523 -0.0088 -0.0813 0.0263 9 B :fxyy -0.0019 -0.0142 -0.0090 -0.0523 -0.0088 -0.0813 -0.0788 10 B :fxzz -0.0201 -0.0154 -0.0524 0.0197 0.1385 0.0489 0.0000 11 B :fxxx -0.0087 -0.2598 -0.3350 -0.6491 0.6011 -0.8387 -0.2179 12 B :fxyy -0.0087 -0.2598 -0.3350 -0.6491 0.6011 -0.8387 0.6536 13 B :fxzz -0.0199 -0.2765 -0.4595 -0.4362 1.0648 -0.4377 0.0000 14 B :g500 0.0015 -0.0023 -0.0834 0.1086 -0.0167 -0.1863 -0.0053 15 B :g500 0.0015 -0.0023 -0.0834 0.1086 -0.0167 -0.1863 0.0159 16 B :g500 -0.0034 -0.0037 -0.1004 0.1366 0.0350 -0.1493 -0.0000 17 F :px -0.9189 0.1889 -0.2198 -0.3343 -0.0587 0.3900 0.0000 18 F :px -0.0112 -0.0282 -0.0651 -0.0520 0.0402 -0.1996 -0.0000 19 F :px 0.1310 0.1648 0.5521 -0.3336 -1.1490 0.2153 0.0000 20 F :px 0.1079 0.1309 0.2526 -1.8650 -4.9417 -5.3008 0.0000 21 F :dxz 0.0060 -0.0010 -0.0064 0.0066 0.0055 0.0146 0.0000 22 F :dxz 0.0230 -0.0003 -0.0021 -0.0084 -0.0582 -0.0286 -0.0000 23 F :dxz 0.0021 -0.0229 -0.1877 0.3328 0.6346 0.6376 -0.0000 27 F :fxxx -0.0051 -0.0133 -0.0283 -0.0235 0.0113 -0.0950 0.0017 28 F :fxyy -0.0051 -0.0133 -0.0283 -0.0235 0.0113 -0.0950 -0.0051 29 F :fxzz -0.0111 -0.0111 -0.0159 -0.0572 -0.0578 -0.1761 -0.0000 32 F :g500 0.0018 -0.0005 -0.0031 0.0079 0.0117 0.0120 -0.0000 Orbital 8 9 10 11 1 B :px 0.1796 -0.9237 -0.5313 0.1889 2 B :px -1.8620 4.1933 -2.3458 2.4932 3 B :px -5.2799 -7.0787 -4.4705 6.8030 4 B :px 0.2166 1.1702 0.3761 -0.2971 5 B :dxz -1.2084 -0.1069 0.4218 0.2482 6 B :dxz 3.1444 3.5859 -6.8049 2.8087 7 B :dxz -1.9389 0.9294 -0.7180 0.8409 8 B :fxxx 0.0924 0.0442 0.0483 -0.1703 9 B :fxyy 0.0924 0.0442 0.0483 -0.1703 10 B :fxzz -0.1988 0.2155 -0.1539 0.1364 11 B :fxxx 0.5526 1.2410 0.5275 -0.6919 12 B :fxyy 0.5526 1.2410 0.5275 -0.6919 13 B :fxzz -0.4898 2.4313 -1.3607 -0.4689 14 B :g500 -0.3793 -0.1509 0.3645 -0.1633 15 B :g500 -0.3793 -0.1509 0.3645 -0.1633 16 B :g500 -0.4979 -0.0510 0.2278 -0.1298 17 F :px -0.3158 -0.1855 0.5184 -0.4579 18 F :px -0.2753 1.0016 -1.6977 -1.2120 19 F :px 3.0999 -5.6145 9.1394 3.2143 20 F :px 3.5403 -3.5082 3.5800 -4.2367 21 F :dxz -0.0226 0.0254 -0.0113 0.0486 22 F :dxz 0.0506 0.0069 0.0691 -0.0235 23 F :dxz -1.2636 0.9190 -0.5950 2.2630 24 F :fxxx -0.0001 0.0089 -0.0129 -0.0195 25 F :fxyy -0.0001 0.0089 -0.0129 -0.0195 26 F :fxzz -0.0008 0.0044 -0.0146 -0.0112 27 F :fxxx -0.1005 0.3978 -0.6706 -0.4911 28 F :fxyy -0.1005 0.3978 -0.6706 -0.4911 29 F :fxzz 0.0069 0.3436 -0.5989 -0.7432 30 F :g500 -0.0129 0.0091 -0.0210 0.0103 31 F :g500 -0.0129 0.0091 -0.0210 0.0103 32 F :g500 -0.0250 0.0113 -0.0204 0.0344 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.7055 -0.1153 0.4448 -0.1938 0.9672 -0.9797 0.0000 2 B :py 0.0877 -0.6003 -1.0890 -0.6291 2.7865 -0.4960 -0.0000 3 B :py 0.3579 2.4843 3.4907 7.5184 -2.8496 10.6609 -0.0000 4 B :py 0.1740 -1.5095 -1.0801 -1.1153 0.6655 -0.4808 -0.0000 5 B :dyz -0.0436 0.0007 -0.2356 0.3283 0.2082 -0.1351 0.0000 6 B :dyz -0.0574 -0.0024 0.7674 -0.9214 1.2048 3.1877 -0.0000 7 B :dyz -0.0022 -0.0623 -0.8937 1.7457 1.9701 1.2310 -0.0000 8 B :fxxy -0.0019 -0.0142 -0.0090 -0.0523 -0.0088 -0.0813 -0.0788 9 B :fyyy -0.0019 -0.0142 -0.0090 -0.0523 -0.0088 -0.0813 0.0263 10 B :fyzz -0.0201 -0.0154 -0.0524 0.0197 0.1385 0.0489 -0.0000 11 B :fxxy -0.0087 -0.2598 -0.3350 -0.6491 0.6011 -0.8387 0.6536 12 B :fyyy -0.0087 -0.2598 -0.3350 -0.6491 0.6011 -0.8387 -0.2179 13 B :fyzz -0.0199 -0.2765 -0.4595 -0.4362 1.0648 -0.4377 0.0000 14 B :g500 0.0015 -0.0023 -0.0834 0.1086 -0.0167 -0.1863 0.0159 15 B :g500 0.0015 -0.0023 -0.0834 0.1086 -0.0167 -0.1863 -0.0053 16 B :g500 -0.0034 -0.0037 -0.1004 0.1366 0.0350 -0.1493 -0.0000 17 F :py -0.9189 0.1889 -0.2198 -0.3343 -0.0587 0.3900 0.0000 18 F :py -0.0112 -0.0282 -0.0651 -0.0520 0.0402 -0.1996 -0.0000 19 F :py 0.1310 0.1648 0.5521 -0.3336 -1.1490 0.2153 0.0000 20 F :py 0.1079 0.1309 0.2526 -1.8650 -4.9417 -5.3008 0.0000 21 F :dyz 0.0060 -0.0010 -0.0064 0.0066 0.0055 0.0146 -0.0000 22 F :dyz 0.0230 -0.0003 -0.0021 -0.0084 -0.0582 -0.0286 -0.0000 23 F :dyz 0.0021 -0.0229 -0.1877 0.3328 0.6346 0.6376 -0.0000 27 F :fxxy -0.0051 -0.0133 -0.0283 -0.0235 0.0113 -0.0950 -0.0051 28 F :fyyy -0.0051 -0.0133 -0.0283 -0.0235 0.0113 -0.0950 0.0017 29 F :fyzz -0.0111 -0.0111 -0.0159 -0.0572 -0.0578 -0.1761 -0.0000 32 F :g500 0.0018 -0.0005 -0.0031 0.0079 0.0117 0.0120 0.0000 Orbital 8 9 10 11 1 B :py 0.1796 -0.9237 -0.5313 0.1889 2 B :py -1.8620 4.1933 -2.3458 2.4932 3 B :py -5.2799 -7.0787 -4.4705 6.8030 4 B :py 0.2166 1.1702 0.3761 -0.2971 5 B :dyz -1.2084 -0.1069 0.4218 0.2482 6 B :dyz 3.1444 3.5859 -6.8049 2.8087 7 B :dyz -1.9389 0.9294 -0.7180 0.8409 8 B :fxxy 0.0924 0.0442 0.0483 -0.1703 9 B :fyyy 0.0924 0.0442 0.0483 -0.1703 10 B :fyzz -0.1988 0.2155 -0.1539 0.1364 11 B :fxxy 0.5526 1.2410 0.5275 -0.6919 12 B :fyyy 0.5526 1.2410 0.5275 -0.6919 13 B :fyzz -0.4898 2.4313 -1.3607 -0.4689 14 B :g500 -0.3793 -0.1509 0.3645 -0.1633 15 B :g500 -0.3793 -0.1509 0.3645 -0.1633 16 B :g500 -0.4979 -0.0510 0.2278 -0.1298 17 F :py -0.3158 -0.1855 0.5184 -0.4579 18 F :py -0.2753 1.0016 -1.6977 -1.2120 19 F :py 3.0999 -5.6145 9.1394 3.2143 20 F :py 3.5403 -3.5082 3.5800 -4.2367 21 F :dyz -0.0226 0.0254 -0.0113 0.0486 22 F :dyz 0.0506 0.0069 0.0691 -0.0235 23 F :dyz -1.2636 0.9190 -0.5950 2.2630 24 F :fxxy -0.0001 0.0089 -0.0129 -0.0195 25 F :fyyy -0.0001 0.0089 -0.0129 -0.0195 26 F :fyzz -0.0008 0.0044 -0.0146 -0.0112 27 F :fxxy -0.1005 0.3978 -0.6706 -0.4911 28 F :fyyy -0.1005 0.3978 -0.6706 -0.4911 29 F :fyzz 0.0069 0.3436 -0.5989 -0.7432 30 F :g500 -0.0129 0.0091 -0.0210 0.0103 31 F :g500 -0.0129 0.0091 -0.0210 0.0103 32 F :g500 -0.0250 0.0113 -0.0204 0.0344 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :dxy 0.2705 -0.6038 -0.3856 0.2928 1.6105 -0.0000 -0.3312 2 B :dxy -1.5161 4.3328 2.1228 -3.3191 -6.2838 0.0000 0.0704 3 B :dxy 1.3247 -1.0565 -0.4815 0.3224 0.8061 -0.0000 -0.0499 4 B :fxyz 0.0050 -0.0087 -0.0009 -0.3182 0.2309 -0.0000 0.1312 5 B :fxyz 0.0530 0.4845 -1.1372 -1.1051 0.3250 -0.0000 -0.8042 6 B :g500 0.1269 -0.3288 -0.1701 0.2220 0.6921 -0.2889 0.0379 7 B :g500 0.1269 -0.3288 -0.1701 0.2220 0.6921 0.2889 0.0379 8 B :g500 0.1350 -0.2876 -0.2937 -0.0311 0.8077 -0.0000 -0.9546 9 F :dxy 0.0025 0.0139 -0.0071 0.0119 0.0064 -0.0000 0.0312 10 F :dxy 0.0081 0.0135 0.0070 0.1116 0.0124 -0.0000 -0.0724 11 F :dxy -0.0035 -0.0588 0.4714 2.3950 -0.8917 0.0000 1.3966 12 F :fxyz -0.0020 -0.0030 0.0108 0.0196 -0.0183 -0.0000 0.0256 13 F :fxyz 0.0075 0.0108 -0.0844 -0.2500 0.1087 -0.0000 -0.3808 14 F :g500 -0.0002 0.0036 -0.0035 -0.0207 0.0059 0.0018 0.0294 15 F :g500 -0.0002 0.0036 -0.0035 -0.0207 0.0059 -0.0018 0.0294 16 F :g500 0.0005 0.0046 -0.0048 0.0022 -0.0008 -0.0000 0.0328 Orbital 8 9 10 1 B :dxy 0.1852 0.1111 0.4341 2 B :dxy 1.8463 5.3488 1.0679 3 B :dxy -0.0958 -0.5097 -0.0398 4 B :fxyz 1.5504 -0.4407 0.3415 5 B :fxyz 0.4796 -0.0928 0.5171 6 B :g500 -0.1920 -0.6930 -0.0372 7 B :g500 -0.1920 -0.6930 -0.0372 8 B :g500 0.7321 -0.8411 0.0003 9 F :dxy 0.0157 0.0160 0.1935 10 F :dxy 0.1863 -0.0385 -0.0041 11 F :dxy -2.3986 0.5659 -1.7635 12 F :fxyz -0.0227 0.0153 -0.0740 13 F :fxyz 0.3805 -0.3537 1.0637 14 F :g500 0.0013 0.0093 0.1210 15 F :g500 0.0013 0.0093 0.1210 16 F :g500 -0.0579 0.0195 0.1101 Total CPU time used in SIRIUS : 2.58 seconds Total wall time used in SIRIUS : 0.95 seconds Date and time (Linux) : Wed Jan 22 09:40:40 2020 Host name : nazare040.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 : -123.5035377597126569 Iter. 1: Coupled cluster CC2 energy : -123.5035052355109002 Iter. 2: Coupled cluster CC2 energy : -123.5052818102966228 Iter. 3: Coupled cluster CC2 energy : -123.5054504928729244 Iter. 4: Coupled cluster CC2 energy : -123.5053876781324647 Iter. 5: Coupled cluster CC2 energy : -123.5053842620127824 Iter. 6: Coupled cluster CC2 energy : -123.5053871179072047 Iter. 7: Coupled cluster CC2 energy : -123.5053869811797966 Iter. 8: Coupled cluster CC2 energy : -123.5053869093659671 Iter. 9: Coupled cluster CC2 energy : -123.5053869302826257 Iter. 10: Coupled cluster CC2 energy : -123.5053869342587660 CC2 energy converged to within 0.10D-07 is -123.505386934259 Final 2-norm of the CC vector function: 2.27194802D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.0916427202 Total MP2 energy: -123.5035377597 Total CC2 energy: -123.5053869343 +--------------------------------------------+ ! 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 0.2718258748 7.3967583172 2 0.3374060637 9.1812860328 3 0.4821507506 13.1199893207 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.233561059465316 @@ 1 2 -123.167980870605760 @@ 1 3 -123.023236183696611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3937 % Double Excitation Contribution : 2.6063 % ||T1||/||T2|| : 6.1129 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 | | 0.971073 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.079121 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.052167 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.048842 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.049128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197376 Printed all double excitations greater than 0.032288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6734 % Double Excitation Contribution : 2.3266 % ||T1||/||T2|| : 6.4792 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 | | 0.972795 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.060313 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.083504 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.037725 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.039557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.197660 Printed all double excitations greater than 0.030507 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3766 % Double Excitation Contribution : 2.6234 % ||T1||/||T2|| : 6.0925 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 | | 0.976935 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.042501 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.070684 | | 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | 0.034477 | | 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.037413 | | 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | 0.045678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.197359 Printed all double excitations greater than 0.032394 -------------------------- 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 0.2496050999 6.7921002751 2 0.3024151562 8.2291350076 3 0.4449534127 12.1077982672 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.255781834322633 @@ 1 2 -123.202971778010294 @@ 1 3 -123.060433521607990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4849 % Double Excitation Contribution (+/-): 0.0862 % / 0.4288 % ||T1||/||T2|| : 13.8977 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 | | 0.955541 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.027401 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.024435 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.018681 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.014780 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.018698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.199484 Printed all double excitations greater than 0.014354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5830 % Double Excitation Contribution (+/-): 0.0504 % / 0.3666 % ||T1||/||T2|| : 15.4532 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 | | 0.964903 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.031019 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.017071 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.015370 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.022918 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.013103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.199583 Printed all double excitations greater than 0.012915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4571 % Double Excitation Contribution (+/-): 0.0785 % / 0.4644 % ||T1||/||T2|| : 13.5352 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 | | 0.957919 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.036910 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.021915 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.015111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.199456 Printed all double excitations greater than 0.014736 ******************************************************************************* -------------------------- 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 0.2710712649 7.3762243373 2 0.4281486627 11.6505177606 3 0.5416003291 14.7376946436 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.234315669364477 @@ 2 2 -123.077238271526497 @@ 2 3 -122.963786605152151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6617 % Double Excitation Contribution : 3.3383 % ||T1||/||T2|| : 5.3810 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 | | 0.971938 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.085737 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.077659 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.061918 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.042384 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.042774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196633 Printed all double excitations greater than 0.036542 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6798 % Double Excitation Contribution : 2.3202 % ||T1||/||T2|| : 6.4885 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 | | 0.966605 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.053632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.197666 Printed all double excitations greater than 0.030464 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4161 % Double Excitation Contribution : 3.5839 % ||T1||/||T2|| : 5.1868 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 | | 0.969291 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.043955 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.071512 | | 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.068511 | | 1 1 2 1 | 41 24 1 4 | 196 189 | 42684 | 0.053287 | | 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | 0.052995 | | 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | -0.051540 | | 1 1 2 1 | 47 24 1 4 | 202 189 | 42690 | -0.038704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.196383 Printed all double excitations greater than 0.037862 ******************************************************************************* -------------------------- 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 0.2165899999 5.8937137026 2 0.3608201987 9.8184170565 3 0.5370268858 14.6132449204 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.288796934385999 @@ 2 2 -123.144566735597436 @@ 2 3 -122.968360048464817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6460 % Double Excitation Contribution (+/-): 0.0529 % / 0.3011 % ||T1||/||T2|| : 16.7785 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 | | 0.857642 | | 2 1 | 2 5 | 126 | | -0.483650 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.019597 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.021002 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.013221 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.014879 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.012069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199646 Printed all double excitations greater than 0.011899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4709 % Double Excitation Contribution (+/-): 0.0731 % / 0.4560 % ||T1||/||T2|| : 13.7112 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 | | 0.490047 | | 2 1 | 2 5 | 126 | | 0.836520 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.025329 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.019727 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.017038 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.015466 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.019234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.199470 Printed all double excitations greater than 0.014548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4211 % Double Excitation Contribution (+/-): 0.0769 % / 0.5021 % ||T1||/||T2|| : 13.1045 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 | | 0.974823 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.026384 | | 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.029724 | | 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.019033 | | 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.015607 | | 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | -0.016760 | | 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | 0.015916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.199420 Printed all double excitations greater than 0.015218 ******************************************************************************* -------------------------- 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 0.2710712649 7.3762243373 2 0.4281486627 11.6505177606 3 0.5416003291 14.7376946436 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.234315669364548 @@ 3 2 -123.077238271526724 @@ 3 3 -122.963786605152592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6617 % Double Excitation Contribution : 3.3383 % ||T1||/||T2|| : 5.3810 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 | | 0.971938 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.085737 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.077659 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.061918 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.042384 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.042774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196633 Printed all double excitations greater than 0.036542 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6798 % Double Excitation Contribution : 2.3202 % ||T1||/||T2|| : 6.4885 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 | | 0.966605 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.053632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.197666 Printed all double excitations greater than 0.030464 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4161 % Double Excitation Contribution : 3.5839 % ||T1||/||T2|| : 5.1868 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 | | 0.969291 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.043955 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.071512 | | 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.068511 | | 1 1 3 1 | 25 24 1 4 | 196 189 | 42684 | 0.053287 | | 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | 0.052995 | | 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | -0.051540 | | 1 1 3 1 | 31 24 1 4 | 202 189 | 42690 | -0.038704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.196383 Printed all double excitations greater than 0.037862 ******************************************************************************* -------------------------- 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 0.2165899999 5.8937137026 2 0.3608201987 9.8184170565 3 0.5370268858 14.6132449204 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.288796934386014 @@ 3 2 -123.144566735597692 @@ 3 3 -122.968360048465172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6460 % Double Excitation Contribution (+/-): 0.0529 % / 0.3011 % ||T1||/||T2|| : 16.7785 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 | | 0.857642 | | 3 1 | 2 5 | 126 | | -0.483650 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.019597 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.021002 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.013221 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.014879 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.012069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199646 Printed all double excitations greater than 0.011899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4709 % Double Excitation Contribution (+/-): 0.0731 % / 0.4560 % ||T1||/||T2|| : 13.7112 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 | | 0.490047 | | 3 1 | 2 5 | 126 | | 0.836520 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.025329 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.019727 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.017038 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.015466 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.019234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.199470 Printed all double excitations greater than 0.014548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4211 % Double Excitation Contribution (+/-): 0.0769 % / 0.5021 % ||T1||/||T2|| : 13.1045 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 | | 0.974823 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.026384 | | 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.029724 | | 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.019033 | | 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.015607 | | 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | -0.016760 | | 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | 0.015916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.199420 Printed all double excitations greater than 0.015218 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4740491022 12.8995322549 2 0.8364469351 22.7608789226 3 0.8381164708 22.8063093007 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.031337832037366 @@ 4 2 -122.668939999147739 @@ 4 3 -122.667270463418674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2268 % Double Excitation Contribution : 3.7732 % ||T1||/||T2|| : 5.0500 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 | | 0.978008 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.075756 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.045421 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.045420 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.045552 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.069191 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.053093 | | 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.063765 | | 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.043800 | | 4 1 1 1 | 6 44 5 3 | 70 154 | 72872 | -0.039513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.196190 Printed all double excitations greater than 0.038850 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0306 % Double Excitation Contribution : 5.9694 % ||T1||/||T2|| : 3.9689 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 | | -0.623289 | | 2 3 | 2 1 | 113 | | 0.230399 | | 3 2 | 1 1 | 81 | | -0.623272 | | 3 2 | 2 1 | 82 | | 0.230395 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.118470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.193939 Printed all double excitations greater than 0.048865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7665 % Double Excitation Contribution : 4.2335 % ||T1||/||T2|| : 4.7562 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 | | 0.623935 | | 2 3 | 2 1 | 113 | | -0.241789 | | 3 2 | 1 1 | 81 | | -0.623983 | | 3 2 | 2 1 | 82 | | 0.241803 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.030886 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.030879 | | 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.009522 | | 4 2 2 1 | 16 1 1 3 | 171 63 | 14183 | 0.009552 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.016162 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.014996 | | 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | -0.009522 | | 1 2 3 1 | 43 1 1 3 | 214 63 | 14226 | -0.009551 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.016161 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.014995 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.016162 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.014996 | | 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.009521 | | 3 1 1 2 | 1 4 3 1 | 63 159 | 35771 | 0.009551 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.016161 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.014995 | | 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.009521 | | 3 1 1 2 | 1 32 3 1 | 63 187 | 42099 | 0.009551 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.009700 | | 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.019289 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.015012 | | 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | 0.020848 | | 4 1 1 1 | 10 27 1 4 | 10 192 | 78208 | -0.011213 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.017555 | | 4 1 1 1 | 14 27 1 4 | 14 192 | 78212 | -0.014159 | | 4 1 1 1 | 2 27 2 4 | 18 192 | 78216 | -0.014256 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.034062 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.009700 | | 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | -0.033900 | | 4 1 1 1 | 6 27 5 4 | 70 192 | 78268 | -0.016275 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.028178 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.021296 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.031745 | | 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | 0.023013 | | 4 1 1 1 | 9 28 1 4 | 9 193 | 78349 | -0.014344 | | 4 1 1 1 | 12 28 1 4 | 12 193 | 78352 | -0.012420 | | 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.011254 | | 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.009593 | | 4 1 1 1 | 13 30 2 4 | 29 195 | 78653 | -0.009921 | | 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.008984 | | 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.011254 | | 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.008778 | | 4 1 1 1 | 12 30 4 4 | 60 195 | 78684 | -0.009035 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.010513 | | 4 1 1 1 | 9 45 3 5 | 41 265 | 88605 | -0.009641 | | 4 1 1 1 | 1 45 4 5 | 49 265 | 88613 | -0.009214 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.009700 | | 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | 0.033898 | | 4 1 1 1 | 9 46 1 5 | 9 266 | 88715 | 0.016274 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.028174 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | 0.021294 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.031743 | | 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | -0.023011 | | 4 1 1 1 | 11 46 4 5 | 59 266 | 88765 | 0.014343 | | 4 1 1 1 | 14 46 4 5 | 62 266 | 88768 | 0.012419 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.009911 | | 4 1 1 1 | 5 48 4 5 | 53 268 | 89043 | 0.008863 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.010514 | | 3 1 2 1 | 22 26 1 4 | 102 191 | 78158 | 0.009642 | | 3 1 2 1 | 30 26 1 4 | 110 191 | 78166 | 0.009214 | | 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.019286 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.015011 | | 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | -0.020847 | | 3 1 2 1 | 11 45 1 5 | 91 265 | 88655 | 0.011212 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.017554 | | 3 1 2 1 | 15 45 1 5 | 95 265 | 88659 | 0.014158 | | 3 1 2 1 | 19 45 1 5 | 99 265 | 88663 | 0.014255 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.028174 | | 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | 0.023001 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.035012 | | 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | -0.026385 | | 3 1 2 1 | 10 46 1 5 | 90 266 | 88796 | 0.015086 | | 3 1 2 1 | 13 46 1 5 | 93 266 | 88799 | 0.014817 | | 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.008984 | | 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | -0.011253 | | 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.008778 | | 3 1 2 1 | 30 48 1 5 | 110 268 | 89100 | 0.009034 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.009700 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.028178 | | 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | -0.023003 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.035014 | | 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | 0.026386 | | 2 1 3 1 | 9 27 1 4 | 120 192 | 78318 | -0.015088 | | 2 1 3 1 | 12 27 1 4 | 123 192 | 78321 | -0.014818 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.009912 | | 2 1 3 1 | 3 29 1 4 | 114 194 | 78596 | -0.008864 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.034059 | | 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | -0.011253 | | 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.009592 | | 2 1 3 1 | 30 48 1 5 | 141 268 | 89131 | 0.009921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.195721 Printed all double excitations greater than 0.008230 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4606974962 12.5362165727 2 0.8253129259 22.4579071213 3 0.8363037276 22.7569820467 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.044689438094807 @@ 4 2 -122.680074008315202 @@ 4 3 -122.669083206705238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5413 % Double Excitation Contribution (+/-): 0.0605 % / 0.3982 % ||T1||/||T2|| : 14.7315 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 | | 0.991363 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.025222 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.023879 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.019005 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.016812 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.016114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199541 Printed all double excitations greater than 0.013545 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6112 % Double Excitation Contribution (+/-): 0.4073 % / 0.9815 % ||T1||/||T2|| : 8.4264 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 | | -0.610409 | | 2 3 | 2 1 | 113 | | 0.274735 | | 3 2 | 1 1 | 81 | | -0.610490 | | 3 2 | 2 1 | 82 | | 0.274763 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.015181 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.015151 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | 0.005416 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.006694 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.008255 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | -0.004810 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.007781 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | -0.008256 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | -0.004811 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.007782 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | 0.005414 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.006693 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.008428 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.009226 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.006495 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.007205 | | 4 1 1 1 | 8 27 1 4 | 8 192 | (+) 78206 | 0.009286 | | 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | -0.009992 | | 4 1 1 1 | 10 27 1 4 | 10 192 | (-) 78208 | 0.005368 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | -0.007711 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.008455 | | 4 1 1 1 | 14 27 1 4 | 14 192 | (+) 78212 | -0.006663 | | 4 1 1 1 | 14 27 1 4 | 14 192 | (-) 78212 | 0.006812 | | 4 1 1 1 | 2 27 2 4 | 18 192 | (+) 78216 | -0.006167 | | 4 1 1 1 | 2 27 2 4 | 18 192 | (-) 78216 | 0.006878 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.013141 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.016001 | | 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.005138 | | 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | -0.004727 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | -0.013425 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | 0.016148 | | 4 1 1 1 | 6 27 5 4 | 70 192 | (+) 78268 | -0.006253 | | 4 1 1 1 | 6 27 5 4 | 70 192 | (-) 78268 | 0.007845 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.011575 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (+) 78344 | -0.005316 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.009592 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.012407 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.014840 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | 0.010443 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | -0.010959 | | 4 1 1 1 | 9 28 1 4 | 9 193 | (+) 78349 | -0.007115 | | 4 1 1 1 | 9 28 1 4 | 9 193 | (-) 78349 | 0.006878 | | 4 1 1 1 | 12 28 1 4 | 12 193 | (+) 78352 | -0.005701 | | 4 1 1 1 | 12 28 1 4 | 12 193 | (-) 78352 | 0.005977 | | 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.005440 | | 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.005401 | | 4 1 1 1 | 13 30 2 4 | 29 195 | (-) 78653 | 0.005486 | | 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.005489 | | 4 1 1 1 | 12 30 4 4 | 60 195 | (-) 78684 | 0.004894 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.005067 | | 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | 0.004726 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | -0.013424 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | 0.016145 | | 4 1 1 1 | 9 46 1 5 | 9 266 | (+) 88715 | -0.006252 | | 4 1 1 1 | 9 46 1 5 | 9 266 | (-) 88715 | 0.007843 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.011575 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.009591 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.014838 | | 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | -0.010957 | | 4 1 1 1 | 11 46 4 5 | 59 266 | (-) 88765 | 0.006877 | | 4 1 1 1 | 14 46 4 5 | 62 266 | (-) 88768 | 0.005976 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.006097 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.005043 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | -0.007314 | | 4 1 1 1 | 6 48 4 5 | 54 268 | (+) 89044 | -0.004762 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.012405 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.005068 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.008427 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.009225 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.006494 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.007204 | | 3 1 2 1 | 9 45 1 5 | 89 265 | (+) 88653 | 0.009285 | | 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | -0.009991 | | 3 1 2 1 | 11 45 1 5 | 91 265 | (-) 88655 | 0.005367 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.007710 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.008453 | | 3 1 2 1 | 15 45 1 5 | 95 265 | (+) 88659 | -0.006662 | | 3 1 2 1 | 15 45 1 5 | 95 265 | (-) 88659 | 0.006811 | | 3 1 2 1 | 19 45 1 5 | 99 265 | (+) 88663 | -0.006166 | | 3 1 2 1 | 19 45 1 5 | 99 265 | (-) 88663 | 0.006877 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.013190 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.010932 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.016714 | | 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | -0.012941 | | 3 1 2 1 | 10 46 1 5 | 90 266 | (-) 88796 | 0.007349 | | 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | 0.007241 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (+) 89096 | 0.005315 | | 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.005489 | | 3 1 2 1 | 30 48 1 5 | 110 268 | (-) 89100 | 0.004893 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.013191 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.010934 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.016716 | | 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | -0.012943 | | 2 1 3 1 | 9 27 1 4 | 120 192 | (-) 78318 | 0.007350 | | 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | 0.007241 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.006099 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.005044 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.007316 | | 2 1 3 1 | 4 29 1 4 | 115 194 | (+) 78597 | 0.004763 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.013139 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.015999 | | 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.005137 | | 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.005439 | | 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.005401 | | 2 1 3 1 | 30 48 1 5 | 141 268 | (-) 89131 | 0.005485 | | 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | -0.010441 | | 3 2 2 2 | 7 5 1 1 | 87 280 | (+) 90781 | 0.007114 | | 3 2 2 2 | 24 12 1 1 | 104 287 | (+) 91792 | 0.005701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.198606 Printed all double excitations greater than 0.004714 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0297 % Double Excitation Contribution (+/-): 0.4479 % / 1.5224 % ||T1||/||T2|| : 7.0536 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 | | -0.630791 | | 2 3 | 2 1 | 113 | | 0.245559 | | 3 2 | 1 1 | 81 | | 0.630809 | | 3 2 | 2 1 | 82 | | -0.245564 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.061400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.198020 Printed all double excitations greater than 0.028073 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 : -123.5053869342587660 Iter. 1: Coupled cluster CCSD energy : -123.5105714648868940 Iter. 2: Coupled cluster CCSD energy : -123.5158891583035938 Iter. 3: Coupled cluster CCSD energy : -123.5155119395042220 Iter. 4: Coupled cluster CCSD energy : -123.5153601458924726 Iter. 5: Coupled cluster CCSD energy : -123.5153739273601872 Iter. 6: Coupled cluster CCSD energy : -123.5153734331684348 Iter. 7: Coupled cluster CCSD energy : -123.5153730175449169 Iter. 8: Coupled cluster CCSD energy : -123.5153731150520571 Iter. 9: Coupled cluster CCSD energy : -123.5153731650947577 Iter. 10: Coupled cluster CCSD energy : -123.5153731710529854 CCSD energy converged to within 0.10D-07 is -123.515373171053 Final 2-norm of the CC vector function: 6.77842485D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.0916427202 Total RSTAR energy: -123.5053869343 Total CCSD energy: -123.5153731711 +--------------------------------------------+ ! 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 0.2709421445 7.3727107932 2 0.3345402304 9.1033027439 3 0.4797164689 13.0537491458 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.244431026533789 @@ 1 2 -123.180832940622750 @@ 1 3 -123.035656702200981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9517 % Double Excitation Contribution : 4.0483 % ||T1||/||T2|| : 4.8684 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 | | 0.964275 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.087031 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.070141 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.073271 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.065873 | | 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.043230 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.051153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.195910 Printed all double excitations greater than 0.040241 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7775 % Double Excitation Contribution : 4.2225 % ||T1||/||T2|| : 4.7626 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 | | 0.964416 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.082932 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.105186 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.057291 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.071625 | | 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.044104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195732 Printed all double excitations greater than 0.041097 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4194 % Double Excitation Contribution : 4.5806 % ||T1||/||T2|| : 4.5641 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 | | 0.966507 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.051634 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.100022 | | 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | 0.047540 | | 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.049483 | | 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | 0.064526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195366 Printed all double excitations greater than 0.042805 -------------------------- 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 0.2503225466 6.8116229921 2 0.3029042285 8.2424433413 3 0.4446361863 12.0991660983 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.265050624448179 @@ 1 2 -123.212468942526286 @@ 1 3 -123.070736984780922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2261 % Double Excitation Contribution (+/-): 0.0883 % / 0.6855 % ||T1||/||T2|| : 11.3235 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 | | 0.956996 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.034945 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.029344 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.023247 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.020516 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.199225 Printed all double excitations greater than 0.017594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2940 % Double Excitation Contribution (+/-): 0.0476 % / 0.6584 % ||T1||/||T2|| : 11.8593 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 | | 0.966544 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.040795 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.025962 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.022467 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.029517 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.020207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.199293 Printed all double excitations greater than 0.016805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1122 % Double Excitation Contribution (+/-): 0.0780 % / 0.8098 % ||T1||/||T2|| : 10.5658 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 | | 0.957360 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.047936 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.031719 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.021345 | | 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | 0.020872 | | 1 1 1 1 | 8 3 5 5 | 228 223 | (-) 26101 | -0.020153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.018845 ******************************************************************************* -------------------------- 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 0.2687112509 7.3120050907 2 0.4274119395 11.6304705025 3 0.5360932796 14.5878402048 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.246661920117575 @@ 2 2 -123.087961231520737 @@ 2 3 -122.979279891406605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6822 % Double Excitation Contribution : 5.3178 % ||T1||/||T2|| : 4.2196 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 | | 0.961010 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.100788 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.099361 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.078742 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.060912 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.059888 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.057360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.194610 Printed all double excitations greater than 0.046121 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2981 % Double Excitation Contribution : 3.7019 % ||T1||/||T2|| : 5.1003 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 | | 0.959179 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 25 23 3 4 | 87 188 | 42349 | 0.044194 | | 2 1 1 1 | 29 23 3 4 | 91 188 | 42353 | -0.040665 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.056263 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.039933 | | 3 3 2 1 | 26 10 1 4 | 106 103 | 90752 | -0.044194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.196263 Printed all double excitations greater than 0.038480 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2951 % Double Excitation Contribution : 7.7049 % ||T1||/||T2|| : 3.4610 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 | | 0.945784 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.117459 | | 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.057946 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.116320 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.062569 | | 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.085773 | | 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | 0.073465 | | 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | -0.060493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.192141 Printed all double excitations greater than 0.055515 ******************************************************************************* -------------------------- 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 0.2173023805 5.9130985661 2 0.3600697987 9.7979976344 3 0.5344703471 14.5436779634 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.298070790531227 @@ 2 2 -123.155303372369147 @@ 2 3 -122.980902823966929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3923 % Double Excitation Contribution (+/-): 0.0530 % / 0.5547 % ||T1||/||T2|| : 12.7886 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 | | 0.859705 | | 2 1 | 2 5 | 126 | | -0.477639 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.027675 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.029564 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.020251 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.021427 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.017645 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.019047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199391 Printed all double excitations greater than 0.015591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0876 % Double Excitation Contribution (+/-): 0.0735 % / 0.8388 % ||T1||/||T2|| : 10.4213 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 | | 0.480384 | | 2 1 | 2 5 | 126 | | 0.839864 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.039139 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.028812 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.026163 | | 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.019859 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.024504 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.019247 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.019642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.199086 Printed all double excitations greater than 0.019104 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8773 % Double Excitation Contribution (+/-): 0.0754 % / 1.0473 % ||T1||/||T2|| : 9.3848 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 | | 0.972906 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.021609 | | 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.035530 | | 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.043712 | | 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.027605 | | 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.024559 | | 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | -0.025245 | | 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | 0.025242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198874 Printed all double excitations greater than 0.021191 ******************************************************************************* -------------------------- 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 0.2687112509 7.3120050907 2 0.4274119395 11.6304705025 3 0.5360932796 14.5878402049 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.246661920117575 @@ 3 2 -123.087961231520609 @@ 3 3 -122.979279891405938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6822 % Double Excitation Contribution : 5.3178 % ||T1||/||T2|| : 4.2196 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 | | 0.961010 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.100788 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.099361 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.078742 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.060912 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.059888 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.057360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.194610 Printed all double excitations greater than 0.046121 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2981 % Double Excitation Contribution : 3.7019 % ||T1||/||T2|| : 5.1003 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 | | 0.959179 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 23 3 4 | 87 188 | 42349 | -0.044194 | | 3 1 1 1 | 29 23 3 4 | 91 188 | 42353 | -0.040665 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.056263 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.039933 | | 3 2 2 1 | 26 10 1 4 | 106 103 | 90752 | -0.044194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.196263 Printed all double excitations greater than 0.038480 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2951 % Double Excitation Contribution : 7.7049 % ||T1||/||T2|| : 3.4610 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 | | 0.945784 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.117459 | | 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.057946 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.116320 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.062569 | | 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.085773 | | 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | 0.073465 | | 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | -0.060493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.192141 Printed all double excitations greater than 0.055515 ******************************************************************************* -------------------------- 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 0.2173023805 5.9130985661 2 0.3600697987 9.7979976344 3 0.5344703471 14.5436779634 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.298070790531241 @@ 3 2 -123.155303372369005 @@ 3 3 -122.980902823966304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3923 % Double Excitation Contribution (+/-): 0.0530 % / 0.5547 % ||T1||/||T2|| : 12.7886 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 | | 0.859705 | | 3 1 | 2 5 | 126 | | -0.477639 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.027675 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.029564 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.020251 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.021427 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.017645 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.019047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199391 Printed all double excitations greater than 0.015591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0876 % Double Excitation Contribution (+/-): 0.0735 % / 0.8388 % ||T1||/||T2|| : 10.4213 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 | | 0.480384 | | 3 1 | 2 5 | 126 | | 0.839864 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.039139 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.028812 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.026163 | | 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.019859 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.024504 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.019247 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.019642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.199086 Printed all double excitations greater than 0.019104 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8773 % Double Excitation Contribution (+/-): 0.0754 % / 1.0473 % ||T1||/||T2|| : 9.3848 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 | | 0.972906 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.021609 | | 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.035530 | | 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.043712 | | 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.027605 | | 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.024559 | | 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | -0.025245 | | 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | 0.025242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198874 Printed all double excitations greater than 0.021191 ******************************************************************************* -------------------------- 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 0.4638898037 12.6230836785 2 0.6502333575 17.6937497158 3 0.7363050359 20.0358792265 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.051483367393672 @@ 4 2 -122.865139813599413 @@ 4 3 -122.779068135193057 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 : 89.3612 % Double Excitation Contribution : 10.6388 % ||T1||/||T2|| : 2.8982 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 | | 0.941544 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.137055 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.128777 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.128777 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.114970 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.085379 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.072359 | | 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.074612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.189062 Printed all double excitations greater than 0.065234 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.3249 % Double Excitation Contribution : 91.6751 % ||T1||/||T2|| : 0.3013 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 | | 0.093442 | | 3 2 | 1 1 | 81 | | 0.093442 | | 4 1 | 1 5 | 65 | | 0.235896 | | 4 1 | 3 5 | 67 | | -0.074853 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.600266 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.460996 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.460996 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.203743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.057706 Printed all double excitations greater than 0.191494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3877 % Double Excitation Contribution : 96.6123 % ||T1||/||T2|| : 0.1873 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 | | -0.128316 | | 3 2 | 1 1 | 81 | | 0.128316 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.642509 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.642509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9266 Printed all single excitations greater than 0.036811 Printed all double excitations greater than 0.196583 ******************************************************************************* -------------------------- 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 0.4584120632 12.4740267771 2 0.6210079215 16.8984851493 3 0.7418259361 20.1861105633 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.056961107893784 @@ 4 2 -122.894365249557111 @@ 4 3 -122.773547234982033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0527 % Double Excitation Contribution (+/-): 0.0637 % / 0.8837 % ||T1||/||T2|| : 10.2255 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 | | 0.989095 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.038527 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.037359 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.030584 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.026400 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.020745 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199050 Printed all double excitations greater than 0.019466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7197 % Double Excitation Contribution (+/-): 0.2527 % / 93.0276 % ||T1||/||T2|| : 0.2684 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 | | 0.158600 | | 2 3 | 2 1 | 113 | | -0.083971 | | 3 2 | 1 1 | 81 | | -0.158600 | | 3 2 | 2 1 | 82 | | 0.083971 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.587097 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.472464 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.472464 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.267164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.051845 Printed all double excitations greater than 0.193163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.1664 % Double Excitation Contribution (+/-): 0.2434 % / 81.5902 % ||T1||/||T2|| : 0.4712 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 | | 0.278814 | | 3 2 | 1 1 | 81 | | 0.278814 | | 4 1 | 1 5 | 65 | | 0.094648 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.587661 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.587661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9247 Printed all single excitations greater than 0.085244 Printed all double excitations greater than 0.180924 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 : -123.5153731710529854 Iter. 1: Coupled cluster CC3 energy : -123.5246616398049895 Iter. 2: Coupled cluster CC3 energy : -123.5247194948633762 Iter. 3: Coupled cluster CC3 energy : -123.5249537952973782 Iter. 4: Coupled cluster CC3 energy : -123.5249850614725347 Iter. 5: Coupled cluster CC3 energy : -123.5249757296937929 Iter. 6: Coupled cluster CC3 energy : -123.5249764857549621 Iter. 7: Coupled cluster CC3 energy : -123.5249766209090154 Iter. 8: Coupled cluster CC3 energy : -123.5249765311030217 Iter. 9: Coupled cluster CC3 energy : -123.5249765401549951 CC3 energy converged to within 0.10D-07 is -123.524976540155 Final 2-norm of the CC vector function: 4.63601524D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.0916427202 Total RSTAR energy: -123.5153731711 Total CC3 energy: -123.5249765402 +--------------------------------------------+ ! 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= 0.479716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2690948168 7.3224424497 2 0.3330993350 9.0640939851 3 0.4778041456 13.0017121830 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.255881723325217 @@ 1 2 -123.191877205144337 @@ 1 3 -123.047172394555844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2366 % Double Excitation Contribution : 4.7634 % ||T1||/||T2|| : 4.4714 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 | | 0.960280 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.097750 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.073767 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.077734 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.073498 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.052248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195178 Printed all double excitations greater than 0.043650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3227 % Double Excitation Contribution : 4.6773 % ||T1||/||T2|| : 4.5144 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 | | 0.962576 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.088644 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.109961 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.059663 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.074160 | | 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.044259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195267 Printed all double excitations greater than 0.043254 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5124 % Double Excitation Contribution : 5.4876 % ||T1||/||T2|| : 4.1501 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 | | 0.961940 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.053708 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.105670 | | 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | 0.049472 | | 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.050960 | | 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | 0.066185 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.051698 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.051698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.194435 Printed all double excitations greater than 0.046851 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= 0.477804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269096 7.322466 2 0.333100 9.064109 3 0.477805 13.001743 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.047171257969623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2366 % Double Excitation Contribution : 4.7634 % ||T1||/||T2|| : 4.4714 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 | | 0.960281 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.097750 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.073767 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.077734 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.073498 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.052248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195178 Printed all double excitations greater than 0.043650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3227 % Double Excitation Contribution : 4.6773 % ||T1||/||T2|| : 4.5144 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 | | 0.962575 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.088644 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.109961 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.059663 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.074160 | | 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.044259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195267 Printed all double excitations greater than 0.043254 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5124 % Double Excitation Contribution : 5.4876 % ||T1||/||T2|| : 4.1501 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 | | 0.961940 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.053708 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.105670 | | 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | 0.049472 | | 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.050960 | | 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | 0.066185 | | 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.051698 | | 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.051698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.194435 Printed all double excitations greater than 0.046851 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= 0.333100 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269221 7.325885 2 0.333175 9.066145 Converged root to diff. -0.000075 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.191801832701842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2737 % Double Excitation Contribution : 4.7263 % ||T1||/||T2|| : 4.4898 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 | | 0.960498 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.097116 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.073564 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.077499 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.073114 | | 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.043577 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.052210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195216 Printed all double excitations greater than 0.043480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3423 % Double Excitation Contribution : 4.6577 % ||T1||/||T2|| : 4.5244 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 | | 0.962664 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.088343 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.109724 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.059569 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.074088 | | 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.044257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195287 Printed all double excitations greater than 0.043163 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.269221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.269274 7.327324 Converged root to diff. -0.000053 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -123.255702335131971 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2882 % Double Excitation Contribution : 4.7118 % ||T1||/||T2|| : 4.4970 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 | | 0.960579 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.096865 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.073480 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.077413 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.072964 | | 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.043575 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.052199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195231 Printed all double excitations greater than 0.043413 -------------------------- 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= 0.444636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2492667014 6.7828919838 2 0.3028494512 8.2409527736 3 0.4436896662 12.0734099758 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.275709838710441 @@ 1 2 -123.222127088985360 @@ 1 3 -123.081286873998280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0958 % Double Excitation Contribution (+/-): 0.1075 % / 0.7966 % ||T1||/||T2|| : 10.4690 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 | | 0.957432 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.037988 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.031701 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.024445 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.021260 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.028070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.199094 Printed all double excitations greater than 0.019018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1975 % Double Excitation Contribution (+/-): 0.0576 % / 0.7449 % ||T1||/||T2|| : 11.1183 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 | | 0.968160 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.044146 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.027030 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.024336 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.030243 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.020578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.199196 Printed all double excitations greater than 0.017916 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9532 % Double Excitation Contribution (+/-): 0.0935 % / 0.9533 % ||T1||/||T2|| : 9.7226 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 | | 0.957774 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.053125 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.033413 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.023390 | | 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | 0.021359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.198950 Printed all double excitations greater than 0.020463 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= 0.443690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249267 6.782895 2 0.302849 8.240949 3 0.443690 12.073410 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.081286857340771 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0958 % Double Excitation Contribution (+/-): 0.1075 % / 0.7966 % ||T1||/||T2|| : 10.4690 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 | | 0.957432 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.037988 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.031701 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.024445 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.021260 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.028070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.199094 Printed all double excitations greater than 0.019018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1975 % Double Excitation Contribution (+/-): 0.0576 % / 0.7449 % ||T1||/||T2|| : 11.1183 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 | | 0.968160 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.044146 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.027030 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.024336 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.030243 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.020578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.199196 Printed all double excitations greater than 0.017916 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9532 % Double Excitation Contribution (+/-): 0.0935 % / 0.9533 % ||T1||/||T2|| : 9.7226 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 | | 0.957774 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.053125 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.033413 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.023390 | | 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | 0.021359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.198950 Printed all double excitations greater than 0.020463 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= 0.302849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249356 6.785322 2 0.302880 8.241783 Converged root to diff. -0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.222096570712367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1008 % Double Excitation Contribution (+/-): 0.1068 % / 0.7924 % ||T1||/||T2|| : 10.4983 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 | | 0.957444 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.037844 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.031591 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.024393 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.021234 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.028049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.199099 Printed all double excitations greater than 0.018965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2010 % Double Excitation Contribution (+/-): 0.0571 % / 0.7418 % ||T1||/||T2|| : 11.1429 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 | | 0.968108 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.044008 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026995 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.024277 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.030213 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.020574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.199199 Printed all double excitations greater than 0.017877 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249395 6.786380 Converged root to diff. -0.000039 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -123.275581650326245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1034 % Double Excitation Contribution (+/-): 0.1065 % / 0.7901 % ||T1||/||T2|| : 10.5136 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 | | 0.957454 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.037769 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.031538 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.024371 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.021218 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.028028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018938 ******************************************************************************* -------------------------- 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= 0.536093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2671737849 7.2701685104 2 0.4261183875 11.5952711604 3 0.5333441119 14.5130315462 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.257802755304496 @@ 2 2 -123.098858152682681 @@ 2 3 -122.991632428210664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9328 % Double Excitation Contribution : 6.0672 % ||T1||/||T2|| : 3.9347 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 | | 0.957060 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.111959 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.104699 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.083056 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.065535 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.061063 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.058426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.193838 Printed all double excitations greater than 0.049263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7452 % Double Excitation Contribution : 4.2548 % ||T1||/||T2|| : 4.7437 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 | | 0.956653 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 25 23 3 4 | 87 188 | 42349 | 0.047095 | | 2 1 1 1 | 29 23 3 4 | 91 188 | 42353 | -0.041630 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.067514 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.044465 | | 3 3 2 1 | 26 10 1 4 | 106 103 | 90752 | -0.047095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.195699 Printed all double excitations greater than 0.041254 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0190 % Double Excitation Contribution : 9.9810 % ||T1||/||T2|| : 3.0032 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 | | 0.933525 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.137704 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.139535 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.070466 | | 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.097515 | | 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | 0.079498 | | 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | -0.064213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.189757 Printed all double excitations greater than 0.063186 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= 0.533344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267175 7.270215 2 0.426121 11.595331 3 0.533347 14.513116 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -122.991629317384081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9328 % Double Excitation Contribution : 6.0672 % ||T1||/||T2|| : 3.9347 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 | | 0.957060 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.111959 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.104700 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.083056 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.065535 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.061063 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.058426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.193838 Printed all double excitations greater than 0.049263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7452 % Double Excitation Contribution : 4.2548 % ||T1||/||T2|| : 4.7437 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 | | 0.956653 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 25 23 3 4 | 87 188 | 42349 | 0.047095 | | 2 1 1 1 | 29 23 3 4 | 91 188 | 42353 | -0.041630 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.067514 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.044464 | | 3 3 2 1 | 26 10 1 4 | 106 103 | 90752 | -0.047095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.195699 Printed all double excitations greater than 0.041254 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0190 % Double Excitation Contribution : 9.9810 % ||T1||/||T2|| : 3.0032 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 | | 0.933526 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.137703 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.139535 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.070466 | | 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.097515 | | 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | 0.079498 | | 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | -0.064213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.189757 Printed all double excitations greater than 0.063186 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= 0.426121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267253 7.272334 2 0.426214 11.597878 Converged root to diff. -0.000094 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.098762344132126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9604 % Double Excitation Contribution : 6.0396 % ||T1||/||T2|| : 3.9443 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 | | 0.957211 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.111492 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.104490 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.082901 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.065369 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.061037 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.058400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.193866 Printed all double excitations greater than 0.049151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7649 % Double Excitation Contribution : 4.2351 % ||T1||/||T2|| : 4.7552 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 | | 0.956763 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 25 23 3 4 | 87 188 | 42349 | 0.047024 | | 2 1 1 1 | 29 23 3 4 | 91 188 | 42353 | -0.041606 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.066989 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.044277 | | 3 3 2 1 | 26 10 1 4 | 106 103 | 90752 | -0.047024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.195719 Printed all double excitations greater than 0.041159 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267253 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267362 7.275288 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267362 7.275286 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 -123.257614692606424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9968 % Double Excitation Contribution : 6.0032 % ||T1||/||T2|| : 3.9570 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 | | 0.957417 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.110878 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.104244 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.082693 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.065151 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.061019 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.058369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.193904 Printed all double excitations greater than 0.049003 ******************************************************************************* -------------------------- 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= 0.534470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2172297310 5.9111216716 2 0.3594889381 9.7821916126 3 0.5332848582 14.5114191706 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.307746809171007 @@ 2 2 -123.165487602102559 @@ 2 3 -122.991691681925261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3043 % Double Excitation Contribution (+/-): 0.0621 % / 0.6336 % ||T1||/||T2|| : 11.9472 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 | | 0.861135 | | 2 1 | 2 5 | 126 | | -0.474075 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.030802 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.031195 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.021507 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.023090 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.018011 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.019578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199303 Printed all double excitations greater than 0.016682 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9383 % Double Excitation Contribution (+/-): 0.0880 % / 0.9737 % ||T1||/||T2|| : 9.6533 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 | | 0.476765 | | 2 1 | 2 5 | 126 | | 0.841023 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.043927 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.030302 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.027955 | | 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021737 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.026204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.198935 Printed all double excitations greater than 0.020608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6490 % Double Excitation Contribution (+/-): 0.0902 % / 1.2608 % ||T1||/||T2|| : 8.5452 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 | | 0.971939 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.027432 | | 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.038452 | | 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.047574 | | 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.028929 | | 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.026244 | | 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | -0.026091 | | 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | 0.025919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198644 Printed all double excitations greater than 0.023246 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= 0.533285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217230 5.911126 2 0.359489 9.782193 3 0.533285 14.511423 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -122.991691539734148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3043 % Double Excitation Contribution (+/-): 0.0621 % / 0.6336 % ||T1||/||T2|| : 11.9472 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 | | 0.861136 | | 2 1 | 2 5 | 126 | | -0.474074 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.030802 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.031195 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.021507 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.023090 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.018011 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.019578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199303 Printed all double excitations greater than 0.016682 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9383 % Double Excitation Contribution (+/-): 0.0880 % / 0.9737 % ||T1||/||T2|| : 9.6533 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 | | 0.476763 | | 2 1 | 2 5 | 126 | | 0.841024 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.043927 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.030302 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.027955 | | 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021737 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.026204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.198935 Printed all double excitations greater than 0.020608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6490 % Double Excitation Contribution (+/-): 0.0902 % / 1.2608 % ||T1||/||T2|| : 8.5452 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 | | 0.971939 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.027432 | | 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.038452 | | 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.047574 | | 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.028929 | | 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.026244 | | 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | -0.026091 | | 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | 0.025919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198644 Printed all double excitations greater than 0.023246 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= 0.359489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217310 5.913295 2 0.359585 9.784793 Converged root to diff. -0.000096 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.165391993696630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3086 % Double Excitation Contribution (+/-): 0.0617 % / 0.6297 % ||T1||/||T2|| : 11.9845 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 | | 0.861157 | | 2 1 | 2 5 | 126 | | -0.474122 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.030619 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.031104 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.021453 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.023013 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.018004 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.019570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199307 Printed all double excitations greater than 0.016630 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9461 % Double Excitation Contribution (+/-): 0.0873 % / 0.9666 % ||T1||/||T2|| : 9.6895 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 | | 0.476732 | | 2 1 | 2 5 | 126 | | 0.841108 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.043714 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.030239 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.027879 | | 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021657 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.026070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198943 Printed all double excitations greater than 0.020532 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.217310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217370 5.914942 Converged root to diff. -0.000061 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -123.307606413888834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3113 % Double Excitation Contribution (+/-): 0.0614 % / 0.6273 % ||T1||/||T2|| : 12.0086 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 | | 0.861207 | | 2 1 | 2 5 | 126 | | -0.474088 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.030508 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.031043 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.021415 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.022964 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.017995 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.019564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199310 Printed all double excitations greater than 0.016597 ******************************************************************************* -------------------------- 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= 0.536093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2671737849 7.2701685104 2 0.4261183875 11.5952711604 3 0.5333441119 14.5130315462 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.257802755304482 @@ 3 2 -123.098858152682709 @@ 3 3 -122.991632428210650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9328 % Double Excitation Contribution : 6.0672 % ||T1||/||T2|| : 3.9347 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 | | 0.957060 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.111959 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.104699 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.083056 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.065535 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.061063 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.058426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.193838 Printed all double excitations greater than 0.049263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7452 % Double Excitation Contribution : 4.2548 % ||T1||/||T2|| : 4.7437 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 | | 0.956653 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 23 3 4 | 87 188 | 42349 | -0.047095 | | 3 1 1 1 | 29 23 3 4 | 91 188 | 42353 | -0.041630 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.067514 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.044465 | | 3 2 2 1 | 26 10 1 4 | 106 103 | 90752 | -0.047095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.195699 Printed all double excitations greater than 0.041254 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0190 % Double Excitation Contribution : 9.9810 % ||T1||/||T2|| : 3.0032 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 | | 0.933525 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.137704 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.139535 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.070466 | | 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.097515 | | 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | 0.079498 | | 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | -0.064213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.189757 Printed all double excitations greater than 0.063186 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= 0.533344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267175 7.270215 2 0.426121 11.595331 3 0.533347 14.513116 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -122.991629317384081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9328 % Double Excitation Contribution : 6.0672 % ||T1||/||T2|| : 3.9347 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 | | 0.957060 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.111959 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.104700 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.083056 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.065535 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.061063 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.058426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.193838 Printed all double excitations greater than 0.049263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7452 % Double Excitation Contribution : 4.2548 % ||T1||/||T2|| : 4.7437 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 | | 0.956653 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 23 3 4 | 87 188 | 42349 | -0.047095 | | 3 1 1 1 | 29 23 3 4 | 91 188 | 42353 | -0.041630 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.067514 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.044464 | | 3 2 2 1 | 26 10 1 4 | 106 103 | 90752 | -0.047095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.195699 Printed all double excitations greater than 0.041254 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0190 % Double Excitation Contribution : 9.9810 % ||T1||/||T2|| : 3.0032 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 | | 0.933526 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.137703 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.139535 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.070466 | | 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.097515 | | 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | 0.079498 | | 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | -0.064213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.189757 Printed all double excitations greater than 0.063186 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= 0.426121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267253 7.272334 2 0.426214 11.597878 Converged root to diff. -0.000094 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.098762344132140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9604 % Double Excitation Contribution : 6.0396 % ||T1||/||T2|| : 3.9443 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 | | 0.957211 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.111492 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.104490 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.082901 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.065369 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.061037 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.058400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.193866 Printed all double excitations greater than 0.049151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7649 % Double Excitation Contribution : 4.2351 % ||T1||/||T2|| : 4.7552 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 | | 0.956763 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 25 23 3 4 | 87 188 | 42349 | -0.047024 | | 3 1 1 1 | 29 23 3 4 | 91 188 | 42353 | -0.041606 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.066989 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.044277 | | 3 2 2 1 | 26 10 1 4 | 106 103 | 90752 | -0.047024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.195719 Printed all double excitations greater than 0.041159 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267253 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267362 7.275288 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267362 7.275286 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 -123.257614692606396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9968 % Double Excitation Contribution : 6.0032 % ||T1||/||T2|| : 3.9570 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 | | 0.957417 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.110878 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.104244 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.082693 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.065151 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.061019 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.058369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.193904 Printed all double excitations greater than 0.049003 ******************************************************************************* -------------------------- 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= 0.534470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2172297310 5.9111216716 2 0.3594889381 9.7821916126 3 0.5332848582 14.5114191706 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.307746809171007 @@ 3 2 -123.165487602102544 @@ 3 3 -122.991691681925275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3043 % Double Excitation Contribution (+/-): 0.0621 % / 0.6336 % ||T1||/||T2|| : 11.9472 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 | | 0.861135 | | 3 1 | 2 5 | 126 | | -0.474075 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.030802 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.031195 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.021507 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.023090 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.018011 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.019578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199303 Printed all double excitations greater than 0.016682 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9383 % Double Excitation Contribution (+/-): 0.0880 % / 0.9737 % ||T1||/||T2|| : 9.6533 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 | | 0.476765 | | 3 1 | 2 5 | 126 | | 0.841023 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.043927 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.030302 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.027955 | | 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021737 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.026204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.198935 Printed all double excitations greater than 0.020608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6490 % Double Excitation Contribution (+/-): 0.0902 % / 1.2608 % ||T1||/||T2|| : 8.5452 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 | | 0.971939 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.027432 | | 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.038452 | | 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.047574 | | 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.028929 | | 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.026244 | | 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | -0.026091 | | 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | 0.025919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198644 Printed all double excitations greater than 0.023246 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= 0.533285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217230 5.911126 2 0.359489 9.782193 3 0.533285 14.511423 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -122.991691539734148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3043 % Double Excitation Contribution (+/-): 0.0621 % / 0.6336 % ||T1||/||T2|| : 11.9472 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 | | 0.861136 | | 3 1 | 2 5 | 126 | | -0.474074 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.030802 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.031195 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.021507 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.023090 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.018011 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.019578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199303 Printed all double excitations greater than 0.016682 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9383 % Double Excitation Contribution (+/-): 0.0880 % / 0.9737 % ||T1||/||T2|| : 9.6533 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 | | 0.476763 | | 3 1 | 2 5 | 126 | | 0.841024 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.043927 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.030302 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.027955 | | 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021737 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.026204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.198935 Printed all double excitations greater than 0.020608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6490 % Double Excitation Contribution (+/-): 0.0902 % / 1.2608 % ||T1||/||T2|| : 8.5452 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 | | 0.971939 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.027432 | | 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.038452 | | 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.047574 | | 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.028929 | | 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.026244 | | 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | -0.026091 | | 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | 0.025919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198644 Printed all double excitations greater than 0.023246 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= 0.359489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217310 5.913295 2 0.359585 9.784793 Converged root to diff. -0.000096 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.165391993696616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3086 % Double Excitation Contribution (+/-): 0.0617 % / 0.6297 % ||T1||/||T2|| : 11.9845 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 | | 0.861157 | | 3 1 | 2 5 | 126 | | -0.474122 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.030619 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.031104 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.021453 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.023013 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.018004 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.019570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199307 Printed all double excitations greater than 0.016630 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9461 % Double Excitation Contribution (+/-): 0.0873 % / 0.9666 % ||T1||/||T2|| : 9.6895 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 | | 0.476732 | | 3 1 | 2 5 | 126 | | 0.841108 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.043714 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.030239 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.027879 | | 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021657 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.026070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198943 Printed all double excitations greater than 0.020532 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.217310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217370 5.914942 Converged root to diff. -0.000061 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -123.307606413888834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3113 % Double Excitation Contribution (+/-): 0.0614 % / 0.6273 % ||T1||/||T2|| : 12.0086 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 | | 0.861207 | | 3 1 | 2 5 | 126 | | -0.474088 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.030508 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.031043 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.021415 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.022964 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.017995 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.019564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199310 Printed all double excitations greater than 0.016597 ******************************************************************************* -------------------------- 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= 0.736305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4592884227 12.4978737324 2 0.6089260912 16.5697218219 3 0.6938035391 18.8793546691 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.065688117487809 @@ 4 2 -122.916050448999570 @@ 4 3 -122.831173001038280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9436 % Double Excitation Contribution : 15.0564 % ||T1||/||T2|| : 2.3752 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 | | 0.917538 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.180343 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.162059 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.162059 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.134788 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.089298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.184330 Printed all double excitations greater than 0.077605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.5505 % Double Excitation Contribution : 89.4495 % ||T1||/||T2|| : 0.3434 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 | | 0.074413 | | 3 2 | 1 1 | 81 | | 0.074413 | | 4 1 | 1 5 | 65 | | 0.296004 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.603594 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.442849 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.442849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9248 Printed all single excitations greater than 0.064963 Printed all double excitations greater than 0.189155 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7516 % Double Excitation Contribution : 98.2484 % ||T1||/||T2|| : 0.1335 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 | | -0.091857 | | 3 2 | 1 1 | 81 | | 0.091857 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.644968 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.644968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9213 Printed all single excitations greater than 0.026469 Printed all double excitations greater than 0.198241 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= 0.693804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459360 12.499828 2 0.609415 16.583039 3 0.694305 18.893003 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= 0.694305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459359 12.499806 2 0.609410 16.582885 3 0.694299 18.892846 Converged root to diff. 0.000006 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -122.830677202405553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0104 % Double Excitation Contribution : 14.9896 % ||T1||/||T2|| : 2.3814 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 | | 0.917906 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.179642 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.161618 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.161618 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.134615 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.089236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.184402 Printed all double excitations greater than 0.077433 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.5156 % Double Excitation Contribution : 89.4844 % ||T1||/||T2|| : 0.3428 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 | | 0.074574 | | 3 2 | 1 1 | 81 | | 0.074574 | | 4 1 | 1 5 | 65 | | 0.295271 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.603104 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.443305 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.443305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9247 Printed all single excitations greater than 0.064856 Printed all double excitations greater than 0.189192 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7617 % Double Excitation Contribution : 98.2383 % ||T1||/||T2|| : 0.1339 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 | | -0.092126 | | 3 2 | 1 1 | 81 | | 0.092126 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.644894 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.644894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9213 Printed all single excitations greater than 0.026546 Printed all double excitations greater than 0.198230 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= 0.609410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459497 12.503536 2 0.610344 16.608308 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= 0.610344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459495 12.503499 2 0.610334 16.608038 Converged root to diff. 0.000010 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -122.914642342639453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1369 % Double Excitation Contribution : 14.8631 % ||T1||/||T2|| : 2.3933 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 | | 0.918600 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.178311 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.160786 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.160786 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.134246 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.089124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.184539 Printed all double excitations greater than 0.077105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.4514 % Double Excitation Contribution : 89.5486 % ||T1||/||T2|| : 0.3416 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 | | 0.074896 | | 3 2 | 1 1 | 81 | | 0.074896 | | 4 1 | 1 5 | 65 | | 0.293886 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.602204 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.444105 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.444105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9245 Printed all single excitations greater than 0.064657 Printed all double excitations greater than 0.189260 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.459495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459721 12.509639 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.459721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459720 12.509630 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.065256069194376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3435 % Double Excitation Contribution : 14.6565 % ||T1||/||T2|| : 2.4131 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 | | 0.919733 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.176163 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.159409 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.159409 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.133644 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.088925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.184763 Printed all double excitations greater than 0.076568 ******************************************************************************* -------------------------- 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= 0.741826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4576911299 12.4544091843 2 0.5760950299 15.6763432013 3 0.7000688277 19.0498418442 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.067285410286658 @@ 4 2 -122.948881510211152 @@ 4 3 -122.824907712447029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8911 % Double Excitation Contribution (+/-): 0.0765 % / 1.0324 % ||T1||/||T2|| : 9.4435 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 | | 0.988314 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.042851 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.039492 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.032355 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.028405 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.021155 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198888 Printed all double excitations greater than 0.021061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4635 % Double Excitation Contribution (+/-): 0.2921 % / 95.2444 % ||T1||/||T2|| : 0.2161 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 | | 0.128838 | | 2 3 | 2 1 | 113 | | -0.068248 | | 3 2 | 1 1 | 81 | | -0.128838 | | 3 2 | 2 1 | 82 | | 0.068248 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.601954 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.468177 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.468177 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.262030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.042254 Printed all double excitations greater than 0.195486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.2663 % Double Excitation Contribution (+/-): 0.2668 % / 89.4668 % ||T1||/||T2|| : 0.3382 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 | | 0.198706 | | 3 2 | 1 1 | 81 | | 0.198706 | | 4 1 | 1 5 | 65 | | 0.115019 | | 4 1 | 2 5 | 66 | | 0.069062 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.613342 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.613342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9216 Printed all single excitations greater than 0.064082 Printed all double excitations greater than 0.189456 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= 0.700069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457710 12.454913 2 0.576617 15.690551 3 0.700554 19.063053 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= 0.700554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457710 12.454914 2 0.576611 15.690396 3 0.700549 19.062916 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -122.824427239133939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8930 % Double Excitation Contribution (+/-): 0.0764 % / 1.0306 % ||T1||/||T2|| : 9.4517 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 | | 0.988324 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.042801 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.039466 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.032338 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.028386 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.021153 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198890 Printed all double excitations greater than 0.021043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4818 % Double Excitation Contribution (+/-): 0.2915 % / 95.2267 % ||T1||/||T2|| : 0.2166 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 | | 0.129100 | | 2 3 | 2 1 | 113 | | -0.068405 | | 3 2 | 1 1 | 81 | | -0.129100 | | 3 2 | 2 1 | 82 | | 0.068405 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.601409 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.468397 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.468397 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.262295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.042341 Printed all double excitations greater than 0.195467 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.3152 % Double Excitation Contribution (+/-): 0.2661 % / 89.4187 % ||T1||/||T2|| : 0.3391 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 | | 0.199314 | | 3 2 | 1 1 | 81 | | 0.199314 | | 4 1 | 1 5 | 65 | | 0.114871 | | 4 1 | 2 5 | 66 | | 0.069182 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.613129 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.613129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9216 Printed all single excitations greater than 0.064235 Printed all double excitations greater than 0.189404 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= 0.576611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457766 12.456448 2 0.578068 15.730034 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= 0.578068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457766 12.456449 2 0.578053 15.729609 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 -122.946924033954147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8991 % Double Excitation Contribution (+/-): 0.0759 % / 1.0249 % ||T1||/||T2|| : 9.4782 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 | | 0.988356 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.042596 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.039374 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.032264 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.028307 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.021146 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.020984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5336 % Double Excitation Contribution (+/-): 0.2901 % / 95.1763 % ||T1||/||T2|| : 0.2179 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 | | 0.129786 | | 2 3 | 2 1 | 113 | | -0.068943 | | 3 2 | 1 1 | 81 | | -0.129786 | | 3 2 | 2 1 | 82 | | 0.068943 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.599702 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.468966 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.468966 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.263535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.042584 Printed all double excitations greater than 0.195414 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.457766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457820 12.457916 Converged root to diff. -0.000054 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.067156519789194 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 : 98.9047 % Double Excitation Contribution (+/-): 0.0755 % / 1.0198 % ||T1||/||T2|| : 9.5025 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 | | 0.988384 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.042423 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.039295 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.032199 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.028239 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.021137 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198902 Printed all double excitations greater than 0.020932 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -123.0916427202 Total MP2 energy: -123.5035377597 Total CC2 energy: -123.5053869343 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2718259 | 7.39676 | 59658.883 | 97.39 | | ^1A1 | 2 | 0.3374061 | 9.18129 | 74052.071 | 97.67 | | ^1A1 | 3 | 0.4821508 | 13.11999 | 105819.857 | 97.38 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2496051 | 6.79210 | 54781.987 | 99.48 | | ^3A1 | 2 | 0.3024152 | 8.22914 | 66372.454 | 99.58 | | ^3A1 | 3 | 0.4449534 | 12.10780 | 97655.985 | 99.46 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2710713 | 7.37622 | 59493.265 | 96.66 | | ^1B1 | 2 | 0.4281487 | 11.65052 | 93967.769 | 97.68 | | ^1B1 | 3 | 0.5416003 | 14.73769 | 118867.531 | 96.42 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2165900 | 5.89371 | 47536.010 | 99.65 | | ^3B1 | 2 | 0.3608202 | 9.81842 | 79190.879 | 99.47 | | ^3B1 | 3 | 0.5370269 | 14.61324 | 117863.777 | 99.42 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2710713 | 7.37622 | 59493.265 | 96.66 | | ^1B2 | 2 | 0.4281487 | 11.65052 | 93967.769 | 97.68 | | ^1B2 | 3 | 0.5416003 | 14.73769 | 118867.531 | 96.42 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2165900 | 5.89371 | 47536.010 | 99.65 | | ^3B2 | 2 | 0.3608202 | 9.81842 | 79190.879 | 99.47 | | ^3B2 | 3 | 0.5370269 | 14.61324 | 117863.777 | 99.42 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4740491 | 12.89953 | 104041.751 | 96.23 | | ^1A2 | 2 | 0.8364469 | 22.76088 | 183578.881 | 94.03 | | ^1A2 | 3 | 0.8381165 | 22.80631 | 183945.302 | 95.77 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4606975 | 12.53622 | 101111.412 | 99.54 | | ^3A2 | 2 | 0.8253129 | 22.45791 | 181135.249 | 98.61 | | ^3A2 | 3 | 0.8363037 | 22.75698 | 183547.451 | 98.03 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.2335610595 2 ^1A1 -123.1679808706 3 ^1A1 -123.0232361837 1 ^3A1 -123.2557818343 2 ^3A1 -123.2029717780 3 ^3A1 -123.0604335216 1 ^1B1 -123.2343156694 2 ^1B1 -123.0772382715 3 ^1B1 -122.9637866052 1 ^3B1 -123.2887969344 2 ^3B1 -123.1445667356 3 ^3B1 -122.9683600485 1 ^1B2 -123.2343156694 2 ^1B2 -123.0772382715 3 ^1B2 -122.9637866052 1 ^3B2 -123.2887969344 2 ^3B2 -123.1445667356 3 ^3B2 -122.9683600485 1 ^1A2 -123.0313378320 2 ^1A2 -122.6689399991 3 ^1A2 -122.6672704634 1 ^3A2 -123.0446894381 2 ^3A2 -122.6800740083 3 ^3A2 -122.6690832067 Total SCF energy: -123.0916427202 Total RSTAR energy: -123.5053869343 Total CCSD energy: -123.5153731711 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2709421 | 7.37271 | 59464.927 | 95.95 | | ^1A1 | 2 | 0.3345402 | 9.10330 | 73423.093 | 95.78 | | ^1A1 | 3 | 0.4797165 | 13.05375 | 105285.594 | 95.42 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2503225 | 6.81162 | 54939.448 | 99.23 | | ^3A1 | 2 | 0.3029042 | 8.24244 | 66479.793 | 99.29 | | ^3A1 | 3 | 0.4446362 | 12.09917 | 97586.362 | 99.11 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2687113 | 7.31201 | 58975.302 | 94.68 | | ^1B1 | 2 | 0.4274119 | 11.63047 | 93806.077 | 96.30 | | ^1B1 | 3 | 0.5360933 | 14.58784 | 117658.874 | 92.30 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2173024 | 5.91310 | 47692.359 | 99.39 | | ^3B1 | 2 | 0.3600698 | 9.79800 | 79026.186 | 99.09 | | ^3B1 | 3 | 0.5344703 | 14.54368 | 117302.681 | 98.88 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2687113 | 7.31201 | 58975.302 | 94.68 | | ^1B2 | 2 | 0.4274119 | 11.63047 | 93806.077 | 96.30 | | ^1B2 | 3 | 0.5360933 | 14.58784 | 117658.874 | 92.30 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2173024 | 5.91310 | 47692.359 | 99.39 | | ^3B2 | 2 | 0.3600698 | 9.79800 | 79026.186 | 99.09 | | ^3B2 | 3 | 0.5344703 | 14.54368 | 117302.681 | 98.88 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4638898 | 12.62308 | 101812.043 | 89.36 | | ^1A2 | 2 | 0.6502334 | 17.69375 | 142709.725 | 8.32 | | ^1A2 | 3 | 0.7363050 | 20.03588 | 161600.275 | 3.39 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4584121 | 12.47403 | 100609.818 | 99.05 | | ^3A2 | 2 | 0.6210079 | 16.89849 | 136295.483 | 6.72 | | ^3A2 | 3 | 0.7418259 | 20.18611 | 162811.972 | 18.17 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.2444310265 2 ^1A1 -123.1808329406 3 ^1A1 -123.0356567022 1 ^3A1 -123.2650506244 2 ^3A1 -123.2124689425 3 ^3A1 -123.0707369848 1 ^1B1 -123.2466619201 2 ^1B1 -123.0879612315 3 ^1B1 -122.9792798914 1 ^3B1 -123.2980707905 2 ^3B1 -123.1553033724 3 ^3B1 -122.9809028240 1 ^1B2 -123.2466619201 2 ^1B2 -123.0879612315 3 ^1B2 -122.9792798914 1 ^3B2 -123.2980707905 2 ^3B2 -123.1553033724 3 ^3B2 -122.9809028240 1 ^1A2 -123.0514833674 2 ^1A2 -122.8651398136 3 ^1A2 -122.7790681352 1 ^3A2 -123.0569611079 2 ^3A2 -122.8943652496 3 ^3A2 -122.7735472350 Total SCF energy: -123.0916427202 Total RSTAR energy: -123.5153731711 Total CC3 energy: -123.5249765402 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2692742 | 7.32732 | 59098.856 | 95.29 | | ^1A1 | 2 | 0.3331747 | 9.06614 | 73123.395 | 95.34 | | ^1A1 | 3 | 0.4778053 | 13.00174 | 104866.137 | 94.51 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2493949 | 6.78638 | 54735.851 | 99.10 | | ^3A1 | 2 | 0.3028800 | 8.24178 | 66474.469 | 99.20 | | ^3A1 | 3 | 0.4436897 | 12.07341 | 97378.629 | 98.95 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2673618 | 7.27529 | 58679.142 | 94.00 | | ^1B1 | 2 | 0.4262142 | 11.59788 | 93543.203 | 95.76 | | ^1B1 | 3 | 0.5333472 | 14.51312 | 117056.184 | 90.02 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2173701 | 5.91494 | 47707.228 | 99.31 | | ^3B1 | 2 | 0.3595845 | 9.78479 | 78919.685 | 98.95 | | ^3B1 | 3 | 0.5332850 | 14.51142 | 117042.528 | 98.65 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2673618 | 7.27529 | 58679.142 | 94.00 | | ^1B2 | 2 | 0.4262142 | 11.59788 | 93543.203 | 95.76 | | ^1B2 | 3 | 0.5333472 | 14.51312 | 117056.184 | 90.02 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2173701 | 5.91494 | 47707.228 | 99.31 | | ^3B2 | 2 | 0.3595845 | 9.78479 | 78919.685 | 98.95 | | ^3B2 | 3 | 0.5332850 | 14.51142 | 117042.528 | 98.65 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4597205 | 12.50963 | 100896.980 | 85.34 | | ^1A2 | 2 | 0.6103342 | 16.60804 | 133952.872 | 10.45 | | ^1A2 | 3 | 0.6942993 | 18.89285 | 152381.090 | 1.76 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4578200 | 12.45792 | 100479.879 | 98.90 | | ^3A2 | 2 | 0.5780525 | 15.72961 | 126867.860 | 4.53 | | ^3A2 | 3 | 0.7005493 | 19.06292 | 153752.798 | 10.32 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.2557023351 2 ^1A1 -123.1918018327 3 ^1A1 -123.0471712580 1 ^3A1 -123.2755816503 2 ^3A1 -123.2220965707 3 ^3A1 -123.0812868573 1 ^1B1 -123.2576146926 2 ^1B1 -123.0987623441 3 ^1B1 -122.9916293174 1 ^3B1 -123.3076064139 2 ^3B1 -123.1653919937 3 ^3B1 -122.9916915397 1 ^1B2 -123.2576146926 2 ^1B2 -123.0987623441 3 ^1B2 -122.9916293174 1 ^3B2 -123.3076064139 2 ^3B2 -123.1653919937 3 ^3B2 -122.9916915397 1 ^1A2 -123.0652560692 2 ^1A2 -122.9146423426 3 ^1A2 -122.8306772024 1 ^3A2 -123.0671565198 2 ^3A2 -122.9469240340 3 ^3A2 -122.8244272391 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 57524.052 14490.730 Date and time (Linux) : Wed Jan 22 13:42:11 2020 Host name : nazare040.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 15 hours 58 minutes 51 seconds Total wall time used in DALTON: 4 hours 1 minute 33 seconds Date and time (Linux) : Wed Jan 22 13:42:11 2020 Host name : nazare040.cluster