************************************************************************ *************** 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 21:02:36 2020 Host name : nazare087.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.100 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/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 0.29666658 Isotope 1 3 : 0.00000000 0.00000000 -0.80333342 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 --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % 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 ---------------------------------------------------------------------- Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 12.0000 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 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.8033334182 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.2966665818 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 F z 6 Symmetry B1 ( 2) 3 Li x 1 4 F x 4 Symmetry B2 ( 3) 5 Li y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- Li F ------ ------ Li : 0.000000 F : 0.582095 0.000000 Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 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 Li 0.582095 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.736124 0.000000 1.000000 0.000000 IC 1.736124 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 291096.19 MHz ( 9.709924 cm-1) @ Nuclear repulsion energy : 24.545454545455 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li s 5 6 Li pz 8 7 Li pz 11 8 Li pz 14 9 Li pz 17 10 Li dxx 18 11 Li dyy 21 12 Li dzz 23 13 Li dxx 24 14 Li dyy 27 15 Li dzz 29 16 Li dxx 30 17 Li dyy 33 18 Li dzz 35 19 Li fxxz 38 20 Li fyyz 43 21 Li fzzz 45 22 Li fxxz 48 23 Li fyyz 53 24 Li fzzz 55 25 Li g500 56 26 Li g500 59 27 Li g500 61 28 Li g500 66 29 Li g500 68 30 Li 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 Li px 6 62 Li px 9 63 Li px 12 64 Li px 15 65 Li dxz 20 66 Li dxz 26 67 Li dxz 32 68 Li fxxx 36 69 Li fxyy 39 70 Li fxzz 41 71 Li fxxx 46 72 Li fxyy 49 73 Li fxzz 51 74 Li g500 58 75 Li g500 63 76 Li 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 Li py 7 94 Li py 10 95 Li py 13 96 Li py 16 97 Li dyz 22 98 Li dyz 28 99 Li dyz 34 100 Li fxxy 37 101 Li fyyy 42 102 Li fyzz 44 103 Li fxxy 47 104 Li fyyy 52 105 Li fyzz 54 106 Li g500 60 107 Li g500 67 108 Li 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 Li dxy 19 126 Li dxy 25 127 Li dxy 31 128 Li fxyz 40 129 Li fxyz 50 130 Li g500 57 131 Li g500 62 132 Li 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 0.25999898 0.66085145 2.20436317 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.52 seconds Total CPU time used in HERMIT: 4.84 seconds Total wall time used in HERMIT: 1.23 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 -26.401742 -3.237218 -1.210210 -0.357894 -0.176095 -0.106042 Huckel EWMO eigenvalues for symmetry : 2 -0.748369 -0.111631 Huckel EWMO eigenvalues for symmetry : 3 -0.748369 -0.111631 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 21:02:37 2020 Host name : nazare087.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 12 @ 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 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 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 1.24 seconds WALL time used in FORMSUP is 0.65 seconds @ 1 -102.791735178 7.16D+00 -1.03D+02 4 1 1 0 Virial theorem: -V/T = 1.882021 @ MULPOP Li 1.02; F -1.02; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -104.106043868 1.66D+00 -1.31D+00 4 1 1 0 Virial theorem: -V/T = 1.948421 @ MULPOP Li -0.73; F 0.73; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -104.297955418 5.17D-01 -1.92D-01 4 1 1 0 Virial theorem: -V/T = 1.944957 @ MULPOP Li -1.46; F 1.46; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -104.399824209 7.19D-01 -1.02D-01 4 1 1 0 Info: SCF gradient has been lower than now, therefore 1 old iterations are removed from DIIS. Virial theorem: -V/T = 1.966328 @ MULPOP Li -1.85; F 1.85; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -104.547501953 4.09D-01 -1.48D-01 4 1 1 0 Virial theorem: -V/T = 1.958745 @ MULPOP Li -1.87; F 1.87; 5 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 6 -104.600765539 3.11D-01 -5.33D-02 4 1 1 0 Virial theorem: -V/T = 1.961997 @ MULPOP Li -1.87; F 1.87; 6 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 7 -104.643429891 2.74D-01 -4.27D-02 4 1 1 0 Virial theorem: -V/T = 1.954505 @ MULPOP Li -1.81; F 1.81; 7 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 8 -104.649712058 7.89D-02 -6.28D-03 4 1 1 0 Virial theorem: -V/T = 1.956691 @ MULPOP Li -1.85; F 1.85; 8 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 9 -104.651234010 2.47D-02 -1.52D-03 4 1 1 0 Virial theorem: -V/T = 1.956933 @ MULPOP Li -1.86; F 1.86; ----------------------------------------------------------------------------- @ 10 -104.651349029 8.00D-03 -1.15D-04 4 1 1 0 Virial theorem: -V/T = 1.956284 @ MULPOP Li -1.85; F 1.85; ----------------------------------------------------------------------------- @ 11 -104.651354591 1.71D-03 -5.56D-06 4 1 1 0 Virial theorem: -V/T = 1.956379 @ MULPOP Li -1.86; F 1.86; ----------------------------------------------------------------------------- @ 12 -104.651354911 2.06D-04 -3.20D-07 4 1 1 0 Virial theorem: -V/T = 1.956392 @ MULPOP Li -1.86; F 1.86; ----------------------------------------------------------------------------- @ 13 -104.651354917 1.88D-05 -6.31D-09 4 1 1 0 Virial theorem: -V/T = 1.956393 @ MULPOP Li -1.86; F 1.86; ----------------------------------------------------------------------------- @ 14 -104.651354917 2.23D-06 -8.24D-11 4 1 1 0 Virial theorem: -V/T = 1.956393 @ MULPOP Li -1.86; F 1.86; ----------------------------------------------------------------------------- @ 15 -104.651354917 3.36D-07 -1.11D-12 4 1 1 0 @ *** DIIS converged in 15 iterations ! @ Converged SCF energy, gradient: -104.651354917448 3.36D-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 : 12 Orbital occupations : 4 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.91173276 -3.91229842 -1.67768065 -0.25237178 0.01518155 0.04562008 0.08998243 0.13740170 0.16921393 0.17648721 0.26614690 0.29656305 0.39992293 0.43795259 0.47113295 0.49861174 0.56376785 0.65112272 0.81469419 0.92170690 0.92326045 1.14491946 1.15116454 1.24377867 2 B1 -1.28910806 0.03123290 0.10675322 0.17119438 0.30096743 0.42894008 0.48507565 0.49421099 0.65610863 0.92013378 1.05420318 1.21666934 1.24649164 1.33302181 1.34282530 1.71652614 2.19028824 2.44347143 3.64393565 4.10242085 4.47031090 3 B2 -1.28910806 0.03123290 0.10675322 0.17119438 0.30096743 0.42894008 0.48507565 0.49421099 0.65610863 0.92013378 1.05420318 1.21666934 1.24649164 1.33302181 1.34282530 1.71652614 2.19028824 2.44347143 3.64393565 4.10242085 4.47031090 4 A2 0.16921393 0.43795259 0.49861174 0.92326045 1.14491946 1.24377867 1.32965074 1.80690970 2.51309071 4.55506460 5.79209387 11.17036026 11.48320027 14.57705299 15.06684136 31.38729689 E(LUMO) : 0.01518155 au (symmetry 1) - E(HOMO) : -0.25237178 au (symmetry 1) ------------------------------------------ gap : 0.26755333 au --- Writing SIRIFC interface file CPU and wall time for SCF : 3.145 1.133 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -104.651354917448 @ Nuclear repulsion: 24.545454545455 @ Electronic energy: -129.196809462903 @ Final gradient norm: 0.000000336162 Date and time (Linux) : Wed Jan 22 21:02:38 2020 Host name : nazare087.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 Li :s 0.0098 -1.1616 -0.0885 0.0268 -0.0030 0.0687 -0.1135 2 Li :s 0.0200 -0.3789 0.3870 0.1018 0.0211 0.1656 -0.2703 3 Li :s -0.0116 -1.2825 -0.0789 -0.1478 -13.8253 26.2233 -21.7418 4 Li :s -0.0027 -1.1709 -0.0879 -0.1879 30.0395 -45.6202 56.5307 5 Li :s 0.0000 0.0373 0.0031 -0.0821 -3.5354 5.0919 -4.1755 6 Li :pz -0.0083 -0.3511 0.0152 0.4229 -0.0593 0.0600 0.1684 7 Li :pz 0.0060 0.1582 0.0072 0.0922 1.7381 1.0329 6.3746 8 Li :pz 0.0001 0.0014 -0.0014 0.0017 0.4000 0.5837 2.6994 9 Li :pz -0.0000 -0.0003 0.0003 -0.0027 -0.8867 -0.9371 -1.4226 10 Li :dxx -0.0002 0.0820 -0.0203 -0.0307 -0.0450 -0.0107 -0.2187 11 Li :dyy -0.0002 0.0820 -0.0203 -0.0307 -0.0450 -0.0107 -0.2187 12 Li :dzz -0.0019 0.0171 -0.0001 0.0373 0.0308 0.0903 0.3942 13 Li :dxx 0.0027 0.3239 0.0243 -0.0425 -0.6517 0.0602 -1.7181 14 Li :dyy 0.0027 0.3239 0.0243 -0.0425 -0.6517 0.0602 -1.7181 15 Li :dzz 0.0030 0.3689 0.0331 -0.0613 -0.4846 0.2111 -2.4901 16 Li :dxx 0.0005 0.1829 0.0132 -0.0287 -3.3310 5.0134 -6.7331 17 Li :dyy 0.0005 0.1829 0.0132 -0.0287 -3.3310 5.0134 -6.7331 18 Li :dzz 0.0005 0.1801 0.0134 -0.0328 -3.4481 4.8997 -6.4498 19 Li :fxxz -0.0008 -0.0204 -0.0060 0.0120 -0.1193 -0.0298 -0.3400 20 Li :fyyz -0.0008 -0.0204 -0.0060 0.0120 -0.1193 -0.0298 -0.3400 21 Li :fzzz -0.0013 -0.0351 0.0025 0.0243 -0.0961 0.0210 -0.2481 22 Li :fxxz -0.0004 -0.0105 0.0013 -0.0011 -0.1729 -0.1277 -0.6920 23 Li :fyyz -0.0004 -0.0105 0.0013 -0.0011 -0.1729 -0.1277 -0.6920 24 Li :fzzz -0.0004 -0.0087 0.0012 -0.0046 -0.1836 -0.1219 -0.6781 25 Li :g500 -0.0001 -0.0039 -0.0007 -0.0012 0.0111 -0.0007 0.0004 26 Li :g500 -0.0002 -0.0079 -0.0014 -0.0024 0.0221 -0.0013 0.0007 27 Li :g500 -0.0003 -0.0127 -0.0026 0.0019 0.0126 0.0006 0.0902 28 Li :g500 -0.0001 -0.0039 -0.0007 -0.0012 0.0111 -0.0007 0.0004 29 Li :g500 -0.0003 -0.0127 -0.0026 0.0019 0.0126 0.0006 0.0902 30 Li :g500 -0.0003 -0.0117 -0.0005 0.0049 0.0021 0.0099 0.1003 31 F :s -1.0016 0.0119 -0.0007 0.0050 -0.0021 -0.0016 -0.0073 32 F :s -0.0094 -0.4758 0.8664 0.3188 -0.0087 0.0659 -0.0815 33 F :s -0.0019 -0.0457 0.0091 0.0301 0.0114 0.0525 0.0793 34 F :s 0.0086 0.4125 0.0476 -0.0945 -0.2370 0.1107 -0.5055 35 F :s 0.0197 0.7369 0.2052 -0.3774 -1.0377 -1.2719 -5.8472 36 F :pz 0.0244 0.3942 0.4922 -0.3335 0.1010 -0.0685 -0.0996 37 F :pz -0.0130 -0.0018 0.0022 -0.0260 -0.0410 0.0449 -0.1281 38 F :pz -0.0149 -0.3846 -0.1950 0.1388 0.1908 -0.2212 0.6722 39 F :pz -0.0053 -0.1472 -0.1763 -0.0057 0.0942 -0.3129 0.3189 43 F :dxx -0.0014 0.0162 0.0056 -0.0032 0.0024 0.0035 0.0044 44 F :dyy -0.0014 0.0162 0.0056 -0.0032 0.0024 0.0035 0.0044 45 F :dzz 0.0026 -0.0607 -0.0091 0.0249 -0.0054 0.0079 0.0079 46 F :dxx -0.0006 -0.0001 -0.0016 0.0005 -0.0242 0.0530 0.0108 47 F :dyy -0.0006 -0.0001 -0.0016 0.0005 -0.0242 0.0530 0.0108 48 F :dzz 0.0004 0.0472 0.0003 -0.0275 -0.0231 0.0606 -0.0096 52 F :fxxz 0.0004 0.0136 0.0086 -0.0094 -0.0150 0.0193 -0.0481 53 F :fyyz 0.0004 0.0136 0.0086 -0.0094 -0.0150 0.0193 -0.0481 54 F :fzzz 0.0000 0.0104 0.0097 -0.0065 -0.0150 0.0186 -0.0453 Orbital 8 9 10 11 12 13 14 1 Li :s 0.1671 0.0000 0.2502 -0.1370 0.0131 -0.0500 -0.0000 2 Li :s 0.4828 0.0000 0.4772 -0.4672 0.5121 0.0269 -0.0000 3 Li :s -42.6320 -0.0000 37.8070 -41.2213 8.7419 -58.5070 0.0000 4 Li :s 73.7533 -0.0000 -63.2455 103.8738 22.4498 93.2157 0.0000 5 Li :s -5.3593 0.0000 4.2560 -5.2860 -0.7174 -4.5545 -0.0000 6 Li :pz 0.2619 -0.0000 -0.0926 -0.1591 0.3838 0.0211 0.0000 7 Li :pz -0.6396 -0.0000 1.8909 10.5971 13.9735 -8.4634 0.0000 8 Li :pz -0.9421 -0.0000 1.3284 2.3237 3.1677 -1.9378 0.0000 9 Li :pz 0.4490 0.0000 -0.5222 -0.6374 -0.8491 0.4926 -0.0000 10 Li :dxx -0.0018 -0.3932 0.1223 -0.3825 -0.6931 -0.5354 0.7645 11 Li :dyy -0.0018 0.3932 0.1223 -0.3825 -0.6931 -0.5354 -0.7645 12 Li :dzz -0.4490 -0.0000 -0.1469 0.0567 1.2878 -1.1966 0.0000 13 Li :dxx -0.7051 1.7890 -0.6588 -3.3508 -2.0849 2.2594 -3.5300 14 Li :dyy -0.7051 -1.7890 -0.6588 -3.3508 -2.0849 2.2594 3.5300 15 Li :dzz 0.9993 0.0000 1.5338 -2.2645 -6.2160 0.8699 -0.0000 16 Li :dxx -8.1297 -0.8925 7.6345 -12.8485 -3.6165 -11.7430 0.7920 17 Li :dyy -8.1297 0.8925 7.6345 -12.8485 -3.6165 -11.7430 -0.7920 18 Li :dzz -8.9698 0.0000 6.5540 -13.4175 -2.6434 -11.2844 -0.0000 19 Li :fxxz -0.0634 0.0199 -0.1160 -0.6538 -0.7147 0.1394 0.0898 20 Li :fyyz -0.0634 -0.0199 -0.1160 -0.6538 -0.7147 0.1394 -0.0898 21 Li :fzzz -0.1002 -0.0000 -0.0241 -0.5286 -0.4277 -0.1455 0.0000 22 Li :fxxz 0.1819 -0.0491 -0.1943 -1.1493 -1.5085 1.2044 -0.3115 23 Li :fyyz 0.1819 0.0491 -0.1943 -1.1493 -1.5085 1.2044 0.3115 24 Li :fzzz 0.0779 0.0000 -0.2543 -1.1521 -1.5795 0.7690 -0.0000 25 Li :g500 0.0368 -0.1379 0.0540 0.0234 -0.0797 -0.1321 0.2614 26 Li :g500 0.0735 -0.0000 0.1081 0.0468 -0.1594 -0.2643 0.0000 27 Li :g500 -0.0870 -0.1371 -0.0497 -0.0051 0.2367 -0.2983 0.2554 28 Li :g500 0.0368 0.1379 0.0540 0.0234 -0.0797 -0.1321 -0.2614 29 Li :g500 -0.0870 0.1371 -0.0497 -0.0051 0.2367 -0.2983 -0.2554 30 Li :g500 -0.1405 -0.0000 -0.0950 -0.0209 0.3456 -0.2438 0.0000 31 F :s 0.0045 -0.0000 -0.0086 -0.0157 -0.0046 0.0192 0.0000 32 F :s 0.1633 -0.0000 -0.1019 -0.0921 0.1854 -0.0851 -0.0000 33 F :s -0.0517 0.0000 0.0869 0.1404 0.1306 -0.3939 0.0000 34 F :s -0.7296 -0.0000 -0.0898 -1.0993 -0.6817 -1.2754 0.0000 35 F :s 2.4932 0.0000 -1.3624 -8.6046 -12.4883 10.7147 -0.0000 36 F :pz -0.2604 -0.0000 -0.0228 0.4678 -0.2957 -0.0161 0.0000 37 F :pz -0.0866 0.0000 0.1042 -0.2416 -0.1329 -0.1354 -0.0000 38 F :pz 0.3689 -0.0000 -0.5337 1.2344 0.6713 0.7047 0.0000 39 F :pz 0.4258 -0.0000 -0.3718 1.1264 -0.2163 3.1112 0.0000 43 F :dxx -0.0042 -0.0027 0.0082 0.0106 0.0167 -0.0248 -0.0054 44 F :dyy -0.0042 0.0027 0.0082 0.0106 0.0167 -0.0248 0.0054 45 F :dzz 0.0016 -0.0000 0.0025 -0.0035 -0.0011 -0.0482 0.0000 46 F :dxx -0.1562 -0.0164 0.0435 -0.0449 0.0606 -0.4621 -0.0447 47 F :dyy -0.1562 0.0164 0.0435 -0.0449 0.0606 -0.4621 0.0447 48 F :dzz -0.1769 -0.0000 0.0962 -0.0348 -0.0166 -0.5638 0.0000 52 F :fxxz -0.0324 0.0016 0.0452 -0.0906 -0.0453 -0.0573 0.0034 53 F :fyyz -0.0324 -0.0016 0.0452 -0.0906 -0.0453 -0.0573 -0.0034 54 F :fzzz -0.0317 0.0000 0.0391 -0.0895 -0.0370 -0.0485 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.2654 0.0120 0.0131 -0.0657 0.0245 0.1567 -0.1360 2 Li :px 0.4061 1.9045 5.8300 -0.3210 15.0158 2.9622 -9.0644 3 Li :px 0.0121 0.7189 2.8330 -0.3918 3.8776 0.6470 -0.5687 4 Li :px -0.0024 -1.3244 -1.4634 0.1682 -1.1012 -0.1690 0.0965 5 Li :dxz -0.0641 0.2268 0.9636 0.7363 2.2990 1.9625 -1.9540 6 Li :dxz 0.0147 0.2522 -0.8307 -3.6346 -0.5957 -6.8876 4.9397 7 Li :dxz -0.0021 -0.1476 0.4080 1.7429 -0.0257 1.5409 -0.8829 8 Li :fxxx -0.0340 -0.0794 -0.2178 0.0512 -0.5668 -0.1670 0.0774 9 Li :fxyy -0.0340 -0.0794 -0.2178 0.0512 -0.5668 -0.1670 0.0774 10 Li :fxzz -0.0528 0.0304 0.0788 0.0041 0.2551 0.1712 0.0660 11 Li :fxxx -0.0312 -0.2072 -0.6306 0.0081 -1.7074 -0.2308 1.0174 12 Li :fxyy -0.0312 -0.2072 -0.6306 0.0081 -1.7074 -0.2308 1.0174 13 Li :fxzz -0.0285 -0.1840 -0.5098 0.1273 -1.3848 -0.7691 -0.1574 14 Li :g500 -0.0016 0.0077 0.1516 0.2901 0.2838 0.5439 -0.5885 15 Li :g500 -0.0016 0.0077 0.1516 0.2901 0.2838 0.5439 -0.5885 16 Li :g500 -0.0043 0.0279 0.2125 0.2926 0.4473 0.5645 -0.6765 17 F :px -1.0488 0.0540 -0.1698 0.0356 0.1975 0.0433 0.0130 18 F :px -0.0708 0.0664 0.1154 -0.1150 0.3595 0.2450 0.4512 19 F :px 0.2719 -0.2734 -0.5450 0.4618 -1.5228 -1.1232 -1.8270 20 F :px 0.2177 -1.0393 -3.1733 -0.1694 -8.6179 -1.1786 6.3621 22 F :dxz 0.0329 -0.0012 0.0057 0.0006 -0.0017 -0.0190 0.0043 23 F :dxz 0.0077 0.0248 0.0624 -0.0244 0.1722 -0.0472 -0.0486 27 F :fxxx -0.0222 0.0216 0.0399 -0.0384 0.1146 0.0998 0.1777 28 F :fxyy -0.0222 0.0216 0.0399 -0.0384 0.1146 0.0998 0.1777 29 F :fxzz -0.0299 0.0217 0.0376 -0.0389 0.1128 0.1047 0.1878 Orbital 8 9 10 11 1 Li :px -0.0000 0.3017 0.3749 -0.2926 2 Li :px 0.0000 33.5112 -29.2977 -15.6010 3 Li :px 0.0000 3.2396 -1.7368 0.1049 4 Li :px -0.0000 -0.7078 0.3431 -0.0764 5 Li :dxz 0.0000 3.4760 -6.3340 -1.3008 6 Li :dxz 0.0000 3.1065 10.1534 -0.9936 7 Li :dxz -0.0000 -0.5967 -1.2723 0.1567 8 Li :fxxx -0.0813 -1.1561 1.0220 0.3283 9 Li :fxyy 0.2438 -1.1561 1.0220 0.3283 10 Li :fxzz -0.0000 0.3747 -0.5554 0.4725 11 Li :fxxx 0.2625 -3.1790 2.5234 1.2146 12 Li :fxyy -0.7874 -3.1790 2.5234 1.2146 13 Li :fxzz -0.0000 -2.6446 2.1714 0.2882 14 Li :g500 0.0067 0.2531 -1.3912 -0.4086 15 Li :g500 -0.0201 0.2531 -1.3912 -0.4086 16 Li :g500 0.0000 0.5245 -1.6430 -0.1690 17 F :px 0.0000 -0.4652 0.1018 -0.2682 18 F :px 0.0000 0.5853 -0.4176 0.7974 19 F :px -0.0000 -2.6783 1.9432 -3.4689 20 F :px -0.0000 -17.2062 15.7846 11.0101 21 F :dxz -0.0000 -0.0056 -0.0088 0.0161 22 F :dxz 0.0000 0.0094 -0.0323 0.0033 23 F :dxz 0.0000 0.3398 -0.3221 -0.3426 24 F :fxxx -0.0005 -0.0006 -0.0011 0.0122 25 F :fxyy 0.0016 -0.0006 -0.0011 0.0122 27 F :fxxx 0.0034 0.1848 -0.1420 0.3405 28 F :fxyy -0.0102 0.1848 -0.1420 0.3405 29 F :fxzz 0.0000 0.1756 -0.1272 0.3645 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.2654 0.0120 0.0131 -0.0657 0.0245 0.1567 -0.1360 2 Li :py 0.4061 1.9045 5.8300 -0.3210 15.0158 2.9622 -9.0644 3 Li :py 0.0121 0.7189 2.8330 -0.3918 3.8776 0.6470 -0.5687 4 Li :py -0.0024 -1.3244 -1.4634 0.1682 -1.1012 -0.1690 0.0965 5 Li :dyz -0.0641 0.2268 0.9636 0.7363 2.2990 1.9625 -1.9540 6 Li :dyz 0.0147 0.2522 -0.8307 -3.6346 -0.5957 -6.8876 4.9397 7 Li :dyz -0.0021 -0.1476 0.4080 1.7429 -0.0257 1.5409 -0.8829 8 Li :fxxy -0.0340 -0.0794 -0.2178 0.0512 -0.5668 -0.1670 0.0774 9 Li :fyyy -0.0340 -0.0794 -0.2178 0.0512 -0.5668 -0.1670 0.0774 10 Li :fyzz -0.0528 0.0304 0.0788 0.0041 0.2551 0.1712 0.0660 11 Li :fxxy -0.0312 -0.2072 -0.6306 0.0081 -1.7074 -0.2308 1.0174 12 Li :fyyy -0.0312 -0.2072 -0.6306 0.0081 -1.7074 -0.2308 1.0174 13 Li :fyzz -0.0285 -0.1840 -0.5098 0.1273 -1.3848 -0.7691 -0.1574 14 Li :g500 -0.0016 0.0077 0.1516 0.2901 0.2838 0.5439 -0.5885 15 Li :g500 -0.0016 0.0077 0.1516 0.2901 0.2838 0.5439 -0.5885 16 Li :g500 -0.0043 0.0279 0.2125 0.2926 0.4473 0.5645 -0.6765 17 F :py -1.0488 0.0540 -0.1698 0.0356 0.1975 0.0433 0.0130 18 F :py -0.0708 0.0664 0.1154 -0.1150 0.3595 0.2450 0.4512 19 F :py 0.2719 -0.2734 -0.5450 0.4618 -1.5228 -1.1232 -1.8270 20 F :py 0.2177 -1.0393 -3.1733 -0.1694 -8.6179 -1.1786 6.3621 22 F :dyz 0.0329 -0.0012 0.0057 0.0006 -0.0017 -0.0190 0.0043 23 F :dyz 0.0077 0.0248 0.0624 -0.0244 0.1722 -0.0472 -0.0486 27 F :fxxy -0.0222 0.0216 0.0399 -0.0384 0.1146 0.0998 0.1777 28 F :fyyy -0.0222 0.0216 0.0399 -0.0384 0.1146 0.0998 0.1777 29 F :fyzz -0.0299 0.0217 0.0376 -0.0389 0.1128 0.1047 0.1878 Orbital 8 9 10 11 1 Li :py 0.0000 0.3017 0.3749 -0.2926 2 Li :py -0.0000 33.5112 -29.2977 -15.6010 3 Li :py -0.0000 3.2396 -1.7368 0.1049 4 Li :py 0.0000 -0.7078 0.3431 -0.0764 5 Li :dyz -0.0000 3.4760 -6.3340 -1.3008 6 Li :dyz -0.0000 3.1065 10.1534 -0.9936 7 Li :dyz -0.0000 -0.5967 -1.2723 0.1567 8 Li :fxxy 0.2438 -1.1561 1.0220 0.3283 9 Li :fyyy -0.0813 -1.1561 1.0220 0.3283 10 Li :fyzz 0.0000 0.3747 -0.5554 0.4725 11 Li :fxxy -0.7874 -3.1790 2.5234 1.2146 12 Li :fyyy 0.2625 -3.1790 2.5234 1.2146 13 Li :fyzz 0.0000 -2.6446 2.1714 0.2882 14 Li :g500 -0.0201 0.2531 -1.3912 -0.4086 15 Li :g500 0.0067 0.2531 -1.3912 -0.4086 16 Li :g500 -0.0000 0.5245 -1.6430 -0.1690 17 F :py 0.0000 -0.4652 0.1018 -0.2682 18 F :py -0.0000 0.5853 -0.4176 0.7974 19 F :py 0.0000 -2.6783 1.9432 -3.4689 20 F :py 0.0000 -17.2062 15.7846 11.0101 21 F :dyz 0.0000 -0.0056 -0.0088 0.0161 22 F :dyz 0.0000 0.0094 -0.0323 0.0033 23 F :dyz -0.0000 0.3398 -0.3221 -0.3426 24 F :fxxy 0.0016 -0.0006 -0.0011 0.0122 25 F :fyyy -0.0005 -0.0006 -0.0011 0.0122 27 F :fxxy -0.0102 0.1848 -0.1420 0.3405 28 F :fyyy 0.0034 0.1848 -0.1420 0.3405 29 F :fyzz -0.0000 0.1756 -0.1272 0.3645 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy 0.7865 -1.5291 0.7578 -2.9735 -0.3624 0.0000 0.4004 2 Li :dxy -3.5781 7.0600 -4.3259 10.8635 2.9846 -0.0000 -2.1683 3 Li :dxy 1.7850 -1.5839 0.8267 -1.4255 -0.3207 0.0000 0.2295 4 Li :fxyz -0.0398 -0.1797 -0.5116 -0.3254 1.1776 -0.0000 -1.3035 5 Li :fxyz 0.0983 0.6230 1.1941 0.2409 -0.7222 -0.0000 0.8013 6 Li :g500 0.2757 -0.5228 0.3369 -0.9816 -0.4019 -0.2887 0.1586 7 Li :g500 0.2757 -0.5228 0.3369 -0.9816 -0.4019 0.2887 0.1586 8 Li :g500 0.2743 -0.5108 0.3295 -1.0402 0.2725 0.0000 0.5996 9 F :dxy 0.0001 0.0035 -0.0051 -0.0106 0.0173 0.0000 -0.0088 10 F :dxy 0.0054 0.0108 0.0149 -0.0231 -0.0300 -0.0000 0.0021 11 F :dxy 0.0327 0.0894 0.1675 -0.0710 -0.4528 0.0000 0.0928 13 F :fxyz -0.0032 -0.0067 -0.0055 0.0204 0.0113 -0.0000 -0.0255 14 F :g500 -0.0006 -0.0006 -0.0050 -0.0021 0.0141 0.0002 -0.0047 15 F :g500 -0.0006 -0.0006 -0.0050 -0.0021 0.0141 -0.0002 -0.0047 16 F :g500 -0.0005 0.0008 -0.0058 -0.0048 0.0142 0.0000 -0.0048 Orbital 8 9 10 1 Li :dxy 1.2689 1.4417 0.0149 2 Li :dxy -10.1151 3.7722 3.5535 3 Li :dxy 0.9997 -0.3124 -0.3316 4 Li :fxyz 0.3778 1.4864 -0.0592 5 Li :fxyz -0.1951 -0.6184 0.0055 6 Li :g500 1.0917 -0.5104 -0.3915 7 Li :g500 1.0917 -0.5104 -0.3915 8 Li :g500 1.1365 -0.2072 -0.5109 9 F :dxy -0.0185 0.0037 -0.0656 10 F :dxy -0.0459 -0.2061 0.0133 11 F :dxy -0.3096 -2.2821 -0.0296 12 F :fxyz 0.0077 0.0000 -0.0714 13 F :fxyz 0.0145 -0.0033 1.1047 14 F :g500 0.0004 0.0344 -0.0380 15 F :g500 0.0004 0.0344 -0.0380 16 F :g500 -0.0067 0.0309 -0.0614 Total CPU time used in SIRIUS : 3.26 seconds Total wall time used in SIRIUS : 1.16 seconds Date and time (Linux) : Wed Jan 22 21:02:38 2020 Host name : nazare087.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.9117 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -3.9123 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 174 Number of t2 amplitudes : 37780 Total number of amplitudes in ccsd : 37954 Iter. 1: Coupled cluster MP2 energy : -104.8953663956735483 Iter. 1: Coupled cluster CC2 energy : -104.8952250585904977 Iter. 2: Coupled cluster CC2 energy : -104.8991233880886540 Iter. 3: Coupled cluster CC2 energy : -104.9006079663892876 Iter. 4: Coupled cluster CC2 energy : -104.9007059955329169 Iter. 5: Coupled cluster CC2 energy : -104.9007431210346226 Iter. 6: Coupled cluster CC2 energy : -104.9007845328639519 Iter. 7: Coupled cluster CC2 energy : -104.9007799877278870 Iter. 8: Coupled cluster CC2 energy : -104.9007799481382648 Iter. 9: Coupled cluster CC2 energy : -104.9007800394888079 Iter. 10: Coupled cluster CC2 energy : -104.9007800986806132 Iter. 11: Coupled cluster CC2 energy : -104.9007800959542607 CC2 energy converged to within 0.10D-07 is -104.900780095954 Final 2-norm of the CC vector function: 3.58404057D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.6513549174 Total MP2 energy: -104.8953663957 Total CC2 energy: -104.9007800960 +--------------------------------------------+ ! 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: 37954 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1423699354 3.8740830129 2 0.1778173077 4.8386550778 3 0.1986227781 5.4048007274 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.758410160524107 @@ 1 2 -104.722962788300194 @@ 1 3 -104.702157317868100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5038 % Double Excitation Contribution : 5.4962 % ||T1||/||T2|| : 4.1466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.847240 | | 1 1 | 2 2 | 58 | | 0.227541 | | 1 1 | 3 2 | 59 | | -0.394358 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.101311 | | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.130633 | | 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.056842 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.079399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.194426 Printed all double excitations greater than 0.046888 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1085 % Double Excitation Contribution : 3.8915 % ||T1||/||T2|| : 4.9696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | -0.322215 | | 1 1 | 2 2 | 58 | | 0.490099 | | 1 1 | 4 2 | 60 | | 0.617669 | | 1 1 | 6 2 | 62 | | 0.212443 | | 1 1 | 7 2 | 63 | | -0.248467 | | 1 1 | 8 2 | 64 | | 0.313358 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.056692 | | 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | -0.062363 | | 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.048244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.196070 Printed all double excitations greater than 0.039454 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3449 % Double Excitation Contribution : 4.6551 % ||T1||/||T2|| : 4.5257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.773190 | | 1 1 | 4 2 | 60 | | -0.264828 | | 1 1 | 6 2 | 62 | | -0.356674 | | 1 1 | 7 2 | 63 | | 0.219016 | | 1 1 | 8 2 | 64 | | -0.232997 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.085074 | | 1 1 1 1 | 2 2 2 2 | 58 58 | 1711 | 0.054056 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.057403 | | 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.089462 | | 1 1 1 1 | 6 2 2 2 | 62 58 | 1949 | -0.044364 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.080180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.195289 Printed all double excitations greater than 0.043151 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 75734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1005018977 2.7347957534 2 0.1274508299 3.4681135000 3 0.1969482425 5.3592342959 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.800278198208957 @@ 1 2 -104.773329266064934 @@ 1 3 -104.703831853464976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6416 % Double Excitation Contribution (+/-): 0.0766 % / 0.2818 % ||T1||/||T2|| : 16.6732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.508758 | | 1 1 | 2 2 | 58 | | -0.223069 | | 1 1 | 3 2 | 59 | | -0.305534 | | 1 1 | 4 2 | 60 | | -0.554568 | | 1 1 | 7 2 | 63 | | 0.424855 | | 1 1 | 8 2 | 64 | | -0.264943 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.016202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199641 Printed all double excitations greater than 0.011974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.4681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2975 % Double Excitation Contribution (+/-): 0.0664 % / 0.6361 % ||T1||/||T2|| : 11.8890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.672123 | | 1 1 | 2 2 | 58 | | 0.326740 | | 1 1 | 3 2 | 59 | | -0.445149 | | 1 1 | 4 2 | 60 | | 0.341446 | | 1 1 | 8 2 | 64 | | 0.308500 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.025553 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.039251 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.029426 | | 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.023307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199296 Printed all double excitations greater than 0.016763 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.3592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0110 % Double Excitation Contribution (+/-): 0.0471 % / 0.9419 % ||T1||/||T2|| : 10.0057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | -0.230944 | | 1 1 | 2 2 | 58 | | 0.809091 | | 1 1 | 4 2 | 60 | | -0.203196 | | 1 1 | 6 2 | 62 | | -0.377693 | | 1 1 | 8 2 | 64 | | -0.200363 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.032210 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.020975 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.030883 | | 1 1 1 1 | 4 2 2 2 | 60 58 | (-) 1828 | 0.048667 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.038173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.199009 Printed all double excitations greater than 0.019889 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1541353135 4.1942352352 2 0.2305218386 6.2728183202 3 0.2556071659 6.9554247992 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.746644782481710 @@ 2 2 -104.670258257307609 @@ 2 3 -104.645172930015491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2809 % Double Excitation Contribution : 5.7191 % ||T1||/||T2|| : 4.0602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.848648 | | 2 1 | 2 2 | 33 | | -0.464286 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.096881 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.079165 | | 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.100918 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.081965 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | 0.049467 | | 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | -0.053557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.194197 Printed all double excitations greater than 0.047829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6370 % Double Excitation Contribution : 5.3630 % ||T1||/||T2|| : 4.2007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.467962 | | 2 1 | 2 2 | 33 | | 0.825941 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.086428 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.063251 | | 1 1 2 1 | 30 41 1 1 | 92 41 | 5452 | 0.048947 | | 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.058098 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.082053 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.082986 | | 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.087812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194563 Printed all double excitations greater than 0.046316 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9911 % Double Excitation Contribution : 5.0089 % ||T1||/||T2|| : 4.3548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 34 | | 0.958338 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.070411 | | 2 1 1 1 | 7 44 2 1 | 38 44 | 5800 | 0.047205 | | 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.060610 | | 2 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.092169 | | 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.084140 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | 0.047758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.194927 Printed all double excitations greater than 0.044761 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1323215809 3.6006533768 2 0.2176907956 5.9236678778 3 0.2443868550 6.6501046072 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.768458515066243 @@ 2 2 -104.683089300363207 @@ 2 3 -104.656393240957613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3556 % Double Excitation Contribution (+/-): 0.0390 % / 0.6054 % ||T1||/||T2|| : 12.4171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.745517 | | 2 1 | 2 2 | 33 | | -0.592980 | | 2 1 | 4 2 | 35 | | 0.220821 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.016711 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.029582 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.026497 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.028725 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.029459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.199355 Printed all double excitations greater than 0.016055 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8270 % Double Excitation Contribution (+/-): 0.0383 % / 1.1348 % ||T1||/||T2|| : 9.1787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.643516 | | 2 1 | 2 2 | 33 | | 0.623063 | | 2 1 | 3 2 | 34 | | -0.302934 | | 2 1 | 4 2 | 35 | | -0.284025 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.038366 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.034602 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.043208 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.037601 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.031407 | | 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.026176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198824 Printed all double excitations greater than 0.021661 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1043 % Double Excitation Contribution (+/-): 0.0460 % / 0.8497 % ||T1||/||T2|| : 10.5188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 33 | | 0.392201 | | 2 1 | 3 2 | 34 | | 0.887568 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.019446 | | 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.035551 | | 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.031803 | | 2 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.034731 | | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.034770 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.020295 | | 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.019778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.199102 Printed all double excitations greater than 0.018928 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1541353135 4.1942352352 2 0.2305218386 6.2728183202 3 0.2556071659 6.9554247992 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.746644782481781 @@ 3 2 -104.670258257307722 @@ 3 3 -104.645172930015505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2809 % Double Excitation Contribution : 5.7191 % ||T1||/||T2|| : 4.0602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.848648 | | 3 1 | 2 2 | 33 | | -0.464286 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.096881 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.079165 | | 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.100918 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.081965 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | 0.049467 | | 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | -0.053557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.194197 Printed all double excitations greater than 0.047829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6370 % Double Excitation Contribution : 5.3630 % ||T1||/||T2|| : 4.2007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.467962 | | 3 1 | 2 2 | 33 | | 0.825941 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.086428 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.063251 | | 1 1 3 1 | 14 41 1 1 | 92 41 | 5452 | 0.048947 | | 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.058098 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.082053 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.082986 | | 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.087812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194563 Printed all double excitations greater than 0.046316 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9911 % Double Excitation Contribution : 5.0089 % ||T1||/||T2|| : 4.3548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 34 | | 0.958338 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.070411 | | 3 1 1 1 | 7 44 2 1 | 38 44 | 5800 | 0.047205 | | 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.060610 | | 3 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.092169 | | 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.084140 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | 0.047758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.194927 Printed all double excitations greater than 0.044761 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1323215809 3.6006533768 2 0.2176907956 5.9236678778 3 0.2443868550 6.6501046072 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.768458515066229 @@ 3 2 -104.683089300363292 @@ 3 3 -104.656393240957556 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3556 % Double Excitation Contribution (+/-): 0.0390 % / 0.6054 % ||T1||/||T2|| : 12.4171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.745517 | | 3 1 | 2 2 | 33 | | -0.592980 | | 3 1 | 4 2 | 35 | | 0.220821 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.016711 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.029582 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.026497 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.028725 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.029459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.199355 Printed all double excitations greater than 0.016055 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8270 % Double Excitation Contribution (+/-): 0.0383 % / 1.1348 % ||T1||/||T2|| : 9.1787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.643516 | | 3 1 | 2 2 | 33 | | 0.623063 | | 3 1 | 3 2 | 34 | | -0.302934 | | 3 1 | 4 2 | 35 | | -0.284025 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.038366 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.034602 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.043208 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.037601 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.031407 | | 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.026176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198824 Printed all double excitations greater than 0.021661 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1043 % Double Excitation Contribution (+/-): 0.0460 % / 0.8497 % ||T1||/||T2|| : 10.5188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 33 | | 0.392201 | | 3 1 | 3 2 | 34 | | 0.887568 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.019446 | | 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.035551 | | 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.031803 | | 3 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.034731 | | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.034770 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.020295 | | 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.019778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.199102 Printed all double excitations greater than 0.018928 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 34406 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 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 0.2516131130 6.8467410902 2 0.4780893310 13.0094724712 3 0.5328384637 14.4992721567 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.649166982949311 @@ 4 2 -104.422690765002073 @@ 4 3 -104.367941632285735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5740 % Double Excitation Contribution : 5.4260 % ||T1||/||T2|| : 4.1749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.960169 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | 0.052866 | | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.086928 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.075878 | | 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.107136 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.087408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.194498 Printed all double excitations greater than 0.046587 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6791 % Double Excitation Contribution : 5.3209 % ||T1||/||T2|| : 4.2183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 18 | | 0.953454 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | 0.054499 | | 3 2 1 1 | 4 2 2 2 | 35 33 | 4323 | -0.049819 | | 3 2 1 1 | 2 4 2 2 | 33 35 | 4589 | -0.049820 | | 4 1 1 1 | 7 33 1 1 | 7 33 | 20971 | -0.069454 | | 4 1 1 1 | 9 33 1 1 | 9 33 | 20973 | 0.070117 | | 4 1 1 1 | 10 33 1 1 | 10 33 | 20974 | 0.074187 | | 4 1 1 1 | 13 33 1 1 | 13 33 | 20977 | -0.083656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.194606 Printed all double excitations greater than 0.046134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8214 % Double Excitation Contribution : 7.1786 % ||T1||/||T2|| : 3.5959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 3 2 | 19 | | -0.956844 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 3 1 2 2 | 34 32 | 4188 | 0.056822 | | 3 2 1 1 | 3 2 2 2 | 34 33 | 4322 | -0.069114 | | 3 2 1 1 | 1 3 2 2 | 32 34 | 4454 | 0.056816 | | 3 2 1 1 | 2 3 2 2 | 33 34 | 4455 | -0.069113 | | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | 0.083946 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | -0.068290 | | 2 1 3 1 | 27 34 1 1 | 90 34 | 21148 | -0.082161 | | 2 1 3 1 | 30 34 1 1 | 93 34 | 21151 | 0.074586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.192688 Printed all double excitations greater than 0.053586 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 68718 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 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 0.2504654717 6.8155121822 2 0.4759030998 12.9499820954 3 0.5333621125 14.5135213672 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.650314624237907 @@ 4 2 -104.424876996154737 @@ 4 3 -104.367417983418434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1393 % Double Excitation Contribution (+/-): 0.0414 % / 0.8193 % ||T1||/||T2|| : 10.7324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.979109 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.038536 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.034060 | | 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.040874 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.040439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.199137 Printed all double excitations greater than 0.018555 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1416 % Double Excitation Contribution (+/-): 0.0478 % / 0.8106 % ||T1||/||T2|| : 10.7470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 18 | | 0.966408 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | 0.020771 | | 4 1 1 1 | 7 33 1 1 | 7 33 | (-) 20971 | 0.033468 | | 4 1 1 1 | 9 33 1 1 | 9 33 | (-) 20973 | -0.031137 | | 4 1 1 1 | 10 33 1 1 | 10 33 | (-) 20974 | -0.033139 | | 4 1 1 1 | 13 33 1 1 | 13 33 | (-) 20977 | 0.032380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.199140 Printed all double excitations greater than 0.018530 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1639 % Double Excitation Contribution (+/-): 0.0380 % / 0.7981 % ||T1||/||T2|| : 10.8905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 3 2 | 19 | | -0.981503 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | -0.023866 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | 0.019234 | | 2 1 3 1 | 24 34 1 1 | 87 34 | (-) 21145 | -0.027605 | | 2 1 3 1 | 26 34 1 1 | 89 34 | (-) 21147 | 0.024074 | | 2 1 3 1 | 27 34 1 1 | 90 34 | (-) 21148 | 0.035899 | | 2 1 3 1 | 30 34 1 1 | 93 34 | (-) 21151 | -0.033783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199162 Printed all double excitations greater than 0.018288 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 174 Number of t2 amplitudes : 37780 Total number of amplitudes in ccsd : 37954 Iter. 1: Coupled cluster RSTAR energy : -104.9007800959542607 Iter. 1: Coupled cluster CCSD energy : -104.9069848604459452 Iter. 2: Coupled cluster CCSD energy : -104.9109967148743436 Iter. 3: Coupled cluster CCSD energy : -104.9111611758536782 Iter. 4: Coupled cluster CCSD energy : -104.9110614371349470 Iter. 5: Coupled cluster CCSD energy : -104.9110309649323796 Iter. 6: Coupled cluster CCSD energy : -104.9110347393678069 Iter. 7: Coupled cluster CCSD energy : -104.9110263374169563 Iter. 8: Coupled cluster CCSD energy : -104.9110249762469778 Iter. 9: Coupled cluster CCSD energy : -104.9110250426018354 Iter. 10: Coupled cluster CCSD energy : -104.9110244904950946 Iter. 11: Coupled cluster CCSD energy : -104.9110243265810425 Iter. 12: Coupled cluster CCSD energy : -104.9110242317177324 Iter. 13: Coupled cluster CCSD energy : -104.9110242205887999 Iter. 14: Coupled cluster CCSD energy : -104.9110242055708255 Iter. 15: Coupled cluster CCSD energy : -104.9110242000092086 CCSD energy converged to within 0.10D-07 is -104.911024200009 Final 2-norm of the CC vector function: 7.53305929D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.6513549174 Total RSTAR energy: -104.9007800960 Total CCSD energy: -104.9110242000 +--------------------------------------------+ ! 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: 37954 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 0.1388647221 3.7787013060 2 0.1756690113 4.7801969616 3 0.1924482807 5.2367841059 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.772159477919445 @@ 1 2 -104.735355188660904 @@ 1 3 -104.718575919336587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4267 % Double Excitation Contribution : 9.5733 % ||T1||/||T2|| : 3.0734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.836119 | | 1 1 | 2 2 | 58 | | 0.209408 | | 1 1 | 3 2 | 59 | | -0.384574 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.108012 | | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.154719 | | 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.116405 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.137571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.190186 Printed all double excitations greater than 0.061882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0075 % Double Excitation Contribution : 7.9925 % ||T1||/||T2|| : 3.3929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | -0.247131 | | 1 1 | 2 2 | 58 | | 0.551814 | | 1 1 | 4 2 | 60 | | 0.597915 | | 1 1 | 6 2 | 62 | | 0.194083 | | 1 1 | 7 2 | 63 | | -0.219937 | | 1 1 | 8 2 | 64 | | 0.287241 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.077511 | | 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | -0.098740 | | 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.090925 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.067655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.191841 Printed all double excitations greater than 0.056542 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.2368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4951 % Double Excitation Contribution : 10.5049 % ||T1||/||T2|| : 2.9188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.701825 | | 1 1 | 4 2 | 60 | | -0.300555 | | 1 1 | 6 2 | 62 | | -0.376053 | | 1 1 | 7 2 | 63 | | 0.225622 | | 1 1 | 8 2 | 64 | | -0.259712 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.092842 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.067741 | | 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.148634 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.145408 | | 1 1 1 1 | 8 2 2 2 | 64 58 | 2074 | 0.077320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.189204 Printed all double excitations greater than 0.064823 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 75734 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 0.1021386949 2.7793352685 2 0.1240466459 3.3754809404 3 0.1919181810 5.2223593589 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.808885505150229 @@ 1 2 -104.786977554150369 @@ 1 3 -104.719106019052361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4608 % Double Excitation Contribution (+/-): 0.0793 % / 0.4599 % ||T1||/||T2|| : 13.5810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.511774 | | 1 1 | 2 2 | 58 | | -0.228540 | | 1 1 | 3 2 | 59 | | -0.301711 | | 1 1 | 4 2 | 60 | | -0.554434 | | 1 1 | 7 2 | 63 | | 0.420815 | | 1 1 | 8 2 | 64 | | -0.263026 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.021946 | | 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.017090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199460 Printed all double excitations greater than 0.014687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.3755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3421 % Double Excitation Contribution (+/-): 0.0584 % / 1.5996 % ||T1||/||T2|| : 7.7017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.664984 | | 1 1 | 2 2 | 58 | | 0.336106 | | 1 1 | 3 2 | 59 | | -0.436740 | | 1 1 | 4 2 | 60 | | 0.345070 | | 1 1 | 8 2 | 64 | | 0.304801 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.036386 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.064297 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.051976 | | 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.040140 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.027581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198335 Printed all double excitations greater than 0.025752 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.2224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6465 % Double Excitation Contribution (+/-): 0.0346 % / 2.3189 % ||T1||/||T2|| : 6.4413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | -0.219798 | | 1 1 | 2 2 | 58 | | 0.801024 | | 1 1 | 4 2 | 60 | | -0.215815 | | 1 1 | 6 2 | 62 | | -0.377024 | | 1 1 | 8 2 | 64 | | -0.206375 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.037593 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.039950 | | 1 1 1 1 | 4 2 2 2 | 60 58 | (-) 1828 | 0.078799 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.072676 | | 1 1 1 1 | 8 2 2 2 | 64 58 | (-) 2074 | 0.034668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197632 Printed all double excitations greater than 0.030682 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 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 0.1478199599 4.0223857240 2 0.2256516266 6.1402931090 3 0.2487839129 6.7697546403 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.763204240064042 @@ 2 2 -104.685372573409055 @@ 2 3 -104.662240287069281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6327 % Double Excitation Contribution : 11.3673 % ||T1||/||T2|| : 2.7923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.817764 | | 2 1 | 2 2 | 33 | | -0.457285 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.081395 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.105034 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.094823 | | 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.154884 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.146826 | | 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | -0.090095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.188290 Printed all double excitations greater than 0.067431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6349 % Double Excitation Contribution : 10.3651 % ||T1||/||T2|| : 2.9407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.465274 | | 2 1 | 2 2 | 33 | | 0.801160 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.142258 | | 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.088992 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.084032 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.095741 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.097081 | | 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.141567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.189351 Printed all double excitations greater than 0.064390 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8017 % Double Excitation Contribution : 11.1983 % ||T1||/||T2|| : 2.8160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 34 | | 0.929170 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.085536 | | 2 1 1 1 | 7 44 2 1 | 38 44 | 5800 | 0.074731 | | 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.074016 | | 2 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.170998 | | 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.157919 | | 2 1 1 1 | 13 44 2 1 | 44 44 | 5806 | 0.078181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.188469 Printed all double excitations greater than 0.066928 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 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 0.1290692306 3.5121524223 2 0.2135149355 5.8100369433 3 0.2384990834 6.4898901914 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.781954969454858 @@ 2 2 -104.697509264550831 @@ 2 3 -104.672525116633906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4043 % Double Excitation Contribution (+/-): 0.0303 % / 1.5654 % ||T1||/||T2|| : 7.8529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.749904 | | 2 1 | 2 2 | 33 | | -0.584669 | | 2 1 | 4 2 | 35 | | 0.211356 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.031285 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.039368 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.036865 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.052940 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.054420 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | -0.025647 | | 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | 0.027499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198398 Printed all double excitations greater than 0.025264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6004 % Double Excitation Contribution (+/-): 0.0222 % / 2.3774 % ||T1||/||T2|| : 6.3776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.617754 | | 2 1 | 2 2 | 33 | | 0.638921 | | 2 1 | 3 2 | 34 | | -0.298508 | | 2 1 | 4 2 | 35 | | -0.289525 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.037633 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.039529 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.038169 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.069010 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.067856 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.035960 | | 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.039552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.197586 Printed all double excitations greater than 0.030981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7483 % Double Excitation Contribution (+/-): 0.0322 % / 2.2195 % ||T1||/||T2|| : 6.5887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 33 | | 0.376324 | | 2 1 | 3 2 | 34 | | 0.889146 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.030279 | | 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.052156 | | 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.048228 | | 2 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.067916 | | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.068321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.197735 Printed all double excitations greater than 0.030011 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 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 0.1478199599 4.0223857240 2 0.2256516266 6.1402931090 3 0.2487839129 6.7697546403 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.763204240064042 @@ 3 2 -104.685372573409111 @@ 3 3 -104.662240287069309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6327 % Double Excitation Contribution : 11.3673 % ||T1||/||T2|| : 2.7923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.817764 | | 3 1 | 2 2 | 33 | | -0.457285 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.081395 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.105034 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.094823 | | 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.154884 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.146826 | | 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | -0.090095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.188290 Printed all double excitations greater than 0.067431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6349 % Double Excitation Contribution : 10.3651 % ||T1||/||T2|| : 2.9407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.465274 | | 3 1 | 2 2 | 33 | | 0.801160 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.142258 | | 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.088992 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.084032 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.095741 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.097081 | | 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.141567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.189351 Printed all double excitations greater than 0.064390 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8017 % Double Excitation Contribution : 11.1983 % ||T1||/||T2|| : 2.8160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 34 | | 0.929170 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.085536 | | 3 1 1 1 | 7 44 2 1 | 38 44 | 5800 | 0.074731 | | 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.074016 | | 3 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.170998 | | 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.157919 | | 3 1 1 1 | 13 44 2 1 | 44 44 | 5806 | 0.078181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.188469 Printed all double excitations greater than 0.066928 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 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 0.1290692306 3.5121524223 2 0.2135149355 5.8100369433 3 0.2384990834 6.4898901914 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.781954969454873 @@ 3 2 -104.697509264550860 @@ 3 3 -104.672525116633921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4043 % Double Excitation Contribution (+/-): 0.0303 % / 1.5654 % ||T1||/||T2|| : 7.8529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.749904 | | 3 1 | 2 2 | 33 | | -0.584669 | | 3 1 | 4 2 | 35 | | 0.211356 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.031285 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.039368 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.036865 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.052940 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.054420 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | -0.025647 | | 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | 0.027499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.198398 Printed all double excitations greater than 0.025264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6004 % Double Excitation Contribution (+/-): 0.0222 % / 2.3774 % ||T1||/||T2|| : 6.3776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.617754 | | 3 1 | 2 2 | 33 | | 0.638921 | | 3 1 | 3 2 | 34 | | -0.298508 | | 3 1 | 4 2 | 35 | | -0.289525 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.037633 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.039529 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.038169 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.069010 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.067856 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.035960 | | 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.039552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.197586 Printed all double excitations greater than 0.030981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7483 % Double Excitation Contribution (+/-): 0.0322 % / 2.2195 % ||T1||/||T2|| : 6.5887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 33 | | 0.376324 | | 3 1 | 3 2 | 34 | | 0.889146 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.030279 | | 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.052156 | | 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.048228 | | 3 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.067916 | | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.068321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.197735 Printed all double excitations greater than 0.030011 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 34406 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 0.2445757117 6.6552436584 2 0.4204075094 11.4398702633 3 0.4757943984 12.9470241805 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.666448488350042 @@ 4 2 -104.490616690597946 @@ 4 3 -104.435229801585464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8559 % Double Excitation Contribution : 11.1441 % ||T1||/||T2|| : 2.8237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.929711 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.109128 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.100098 | | 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.161072 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.155417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.188527 Printed all double excitations greater than 0.066766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6724 % Double Excitation Contribution : 90.3276 % ||T1||/||T2|| : 0.3272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 18 | | -0.260965 | | 4 1 | 3 2 | 19 | | 0.148961 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 32 32 | 4186 | -0.301384 | | 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | 0.334129 | | 3 2 1 1 | 4 1 2 2 | 35 32 | 4189 | -0.192875 | | 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | 0.334129 | | 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | -0.344010 | | 3 2 1 1 | 1 4 2 2 | 32 35 | 4588 | -0.192875 | | 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.264456 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.203299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8417 Printed all single excitations greater than 0.062201 Printed all double excitations greater than 0.190082 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.2805 % Double Excitation Contribution : 20.7195 % ||T1||/||T2|| : 1.9561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 18 | | 0.875515 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 32 32 | 4186 | -0.194429 | | 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | 0.147196 | | 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | 0.147198 | | 4 1 1 1 | 7 33 1 1 | 7 33 | 20971 | -0.115323 | | 4 1 1 1 | 9 33 1 1 | 9 33 | 20973 | 0.107645 | | 4 1 1 1 | 10 33 1 1 | 10 33 | 20974 | 0.138923 | | 4 1 1 1 | 13 33 1 1 | 13 33 | 20977 | -0.138607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.178079 Printed all double excitations greater than 0.091037 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 68718 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 0.2435548167 6.6274636944 2 0.4231982638 11.5158105527 3 0.4657920237 12.6748457186 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.667469383273158 @@ 4 2 -104.487825936230379 @@ 4 3 -104.445232176317475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6332 % Double Excitation Contribution (+/-): 0.0274 % / 2.3395 % ||T1||/||T2|| : 6.4226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.972241 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.054969 | | 4 1 1 1 | 6 31 2 1 | 22 31 | (-) 20798 | -0.031092 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.050525 | | 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.078986 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.078636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197619 Printed all double excitations greater than 0.030769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0444 % Double Excitation Contribution (+/-): 0.1169 % / 99.8386 % ||T1||/||T2|| : 0.0211 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 | 64 | | -0.009904 | | 2 3 | 2 1 | 65 | | 0.009609 | | 2 3 | 4 1 | 67 | | -0.004452 | | 3 2 | 1 1 | 33 | | 0.009907 | | 3 2 | 2 1 | 34 | | -0.009611 | | 3 2 | 4 1 | 36 | | 0.004452 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 32 32 | (-) 4186 | -0.363183 | | 3 2 1 1 | 2 1 2 2 | 33 32 | (-) 4187 | 0.393537 | | 3 2 1 1 | 4 1 2 2 | 35 32 | (-) 4189 | -0.224246 | | 3 2 1 1 | 1 2 2 2 | 32 33 | (-) 4320 | 0.393546 | | 3 2 1 1 | 2 2 2 2 | 33 33 | (-) 4321 | -0.390347 | | 3 2 1 1 | 1 4 2 2 | 32 35 | (-) 4588 | -0.224246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8337 Printed all single excitations greater than 0.004216 Printed all double excitations greater than 0.199956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0017 % Double Excitation Contribution (+/-): 0.0471 % / 5.9511 % ||T1||/||T2|| : 3.9587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 18 | | 0.954201 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 31 2 1 | 22 31 | (-) 20798 | 0.049132 | | 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | 0.124497 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.103469 | | 4 1 1 1 | 12 31 2 1 | 28 31 | (-) 20804 | 0.101756 | | 4 1 1 1 | 7 33 1 1 | 7 33 | (-) 20971 | 0.049235 | | 4 1 1 1 | 13 33 1 1 | 13 33 | (-) 20977 | 0.049956 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.049210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.193909 Printed all double excitations greater than 0.048983 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 174 Number of t2 amplitudes : 37780 Total number of amplitudes in ccsd : 37954 Iter. 1: Coupled cluster RSTAR energy : -104.9110242000092086 Iter. 1: Coupled cluster CC3 energy : -104.9177604149930687 Iter. 2: Coupled cluster CC3 energy : -104.9176861626703072 Iter. 3: Coupled cluster CC3 energy : -104.9181348782826007 Iter. 4: Coupled cluster CC3 energy : -104.9181134612988586 Iter. 5: Coupled cluster CC3 energy : -104.9180934354224064 Iter. 6: Coupled cluster CC3 energy : -104.9180925677704863 Iter. 7: Coupled cluster CC3 energy : -104.9180923307554281 Iter. 8: Coupled cluster CC3 energy : -104.9180913487200115 Iter. 9: Coupled cluster CC3 energy : -104.9180915079473664 Iter. 10: Coupled cluster CC3 energy : -104.9180910951227759 Iter. 11: Coupled cluster CC3 energy : -104.9180910171954793 Iter. 12: Coupled cluster CC3 energy : -104.9180909865804381 Iter. 13: Coupled cluster CC3 energy : -104.9180909701781417 Iter. 14: Coupled cluster CC3 energy : -104.9180909655286058 CC3 energy converged to within 0.10D-07 is -104.918090965529 Final 2-norm of the CC vector function: 8.62690849D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.6513549174 Total RSTAR energy: -104.9110242000 Total CC3 energy: -104.9180909655 +--------------------------------------------+ ! 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: 37954 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= 0.192448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1334915598 3.6324901218 2 0.1723975527 4.6911760427 3 0.1871359199 5.0922274160 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.784599405753852 @@ 1 2 -104.745693412852319 @@ 1 3 -104.730955045625009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7731 % Double Excitation Contribution : 12.2269 % ||T1||/||T2|| : 2.6793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.825198 | | 1 1 | 2 2 | 58 | | 0.205962 | | 1 1 | 3 2 | 59 | | -0.376769 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.118836 | | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.169351 | | 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.137385 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.161036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.187375 Printed all double excitations greater than 0.069934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4825 % Double Excitation Contribution : 10.5175 % ||T1||/||T2|| : 2.9168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | -0.201696 | | 1 1 | 2 2 | 58 | | 0.644372 | | 1 1 | 4 2 | 60 | | 0.551480 | | 1 1 | 8 2 | 64 | | 0.239749 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.096784 | | 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | -0.104560 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.070422 | | 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.128691 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.102976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9327 Printed all single excitations greater than 0.189190 Printed all double excitations greater than 0.064861 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.0922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8881 % Double Excitation Contribution : 13.1119 % ||T1||/||T2|| : 2.5742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.553648 | | 1 1 | 4 2 | 60 | | -0.416977 | | 1 1 | 6 2 | 62 | | -0.415791 | | 1 1 | 7 2 | 63 | | 0.257987 | | 1 1 | 8 2 | 64 | | -0.308967 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.082134 | | 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.148914 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.150979 | | 1 1 1 1 | 8 2 2 2 | 64 58 | 2074 | 0.098364 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.074365 | | 1 1 1 1 | 6 4 2 2 | 62 60 | 1951 | -0.076708 | | 1 1 1 1 | 7 6 2 2 | 63 62 | 2015 | 0.082305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.186428 Printed all double excitations greater than 0.072421 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= 0.187136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133499 3.632689 2 0.172405 4.691373 3 0.187144 5.092441 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -104.730947195132515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7732 % Double Excitation Contribution : 12.2268 % ||T1||/||T2|| : 2.6793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.825199 | | 1 1 | 2 2 | 58 | | 0.205959 | | 1 1 | 3 2 | 59 | | -0.376770 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.118836 | | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.169351 | | 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.137383 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.161036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.187375 Printed all double excitations greater than 0.069934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4827 % Double Excitation Contribution : 10.5173 % ||T1||/||T2|| : 2.9169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | -0.201735 | | 1 1 | 2 2 | 58 | | 0.644304 | | 1 1 | 4 2 | 60 | | 0.551515 | | 1 1 | 8 2 | 64 | | 0.239775 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.096778 | | 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | -0.104570 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.070416 | | 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.128674 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.102958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9327 Printed all single excitations greater than 0.189191 Printed all double excitations greater than 0.064861 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.0924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8872 % Double Excitation Contribution : 13.1128 % ||T1||/||T2|| : 2.5741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.553767 | | 1 1 | 4 2 | 60 | | -0.416883 | | 1 1 | 6 2 | 62 | | -0.415771 | | 1 1 | 7 2 | 63 | | 0.257958 | | 1 1 | 8 2 | 64 | | -0.308926 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.082150 | | 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.148938 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.150999 | | 1 1 1 1 | 8 2 2 2 | 64 58 | 2074 | 0.098370 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.074372 | | 1 1 1 1 | 6 4 2 2 | 62 60 | 1951 | -0.076706 | | 1 1 1 1 | 7 6 2 2 | 63 62 | 2015 | 0.082302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.186427 Printed all double excitations greater than 0.072423 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= 0.172405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133526 3.633439 2 0.172427 4.691984 Converged root to diff. -0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -104.745663713884625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7843 % Double Excitation Contribution : 12.2157 % ||T1||/||T2|| : 2.6807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.825246 | | 1 1 | 2 2 | 58 | | 0.205990 | | 1 1 | 3 2 | 59 | | -0.376795 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.118757 | | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.169246 | | 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.137344 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.160966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.187387 Printed all double excitations greater than 0.069902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4890 % Double Excitation Contribution : 10.5110 % ||T1||/||T2|| : 2.9178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | -0.201940 | | 1 1 | 2 2 | 58 | | 0.644283 | | 1 1 | 4 2 | 60 | | 0.551510 | | 1 1 | 8 2 | 64 | | 0.239800 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.096736 | | 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | -0.104555 | | 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.070379 | | 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.128640 | | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.102918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9327 Printed all single excitations greater than 0.189197 Printed all double excitations greater than 0.064841 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.133526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133592 3.635222 Converged root to diff. -0.000066 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -104.784499012146782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8131 % Double Excitation Contribution : 12.1869 % ||T1||/||T2|| : 2.6843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.825405 | | 1 1 | 2 2 | 58 | | 0.206007 | | 1 1 | 3 2 | 59 | | -0.376823 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.118620 | | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.169014 | | 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.137206 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.160741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.187417 Printed all double excitations greater than 0.069819 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 75734 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= 0.191918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1030313959 2.8036268983 2 0.1206408314 3.2828040136 3 0.1864590933 5.0738100279 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.815059569673124 @@ 1 2 -104.797450134166780 @@ 1 3 -104.731631872202485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3751 % Double Excitation Contribution (+/-): 0.0863 % / 0.5386 % ||T1||/||T2|| : 12.6107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.518515 | | 1 1 | 2 2 | 58 | | -0.236262 | | 1 1 | 3 2 | 59 | | -0.296427 | | 1 1 | 4 2 | 60 | | -0.553937 | | 1 1 | 7 2 | 63 | | 0.414629 | | 1 1 | 8 2 | 64 | | -0.260738 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.025173 | | 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.019064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199374 Printed all double excitations greater than 0.015810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.2828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7357 % Double Excitation Contribution (+/-): 0.0670 % / 2.1973 % ||T1||/||T2|| : 6.5698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.624374 | | 1 1 | 2 2 | 58 | | 0.363417 | | 1 1 | 3 2 | 59 | | -0.406739 | | 1 1 | 4 2 | 60 | | 0.387725 | | 1 1 | 8 2 | 64 | | 0.320945 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.042243 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.074966 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.059994 | | 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.047643 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.032577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197723 Printed all double excitations greater than 0.030095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.0738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7846 % Double Excitation Contribution (+/-): 0.0377 % / 3.1776 % ||T1||/||T2|| : 5.4864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | -0.208049 | | 1 1 | 2 2 | 58 | | 0.796297 | | 1 1 | 4 2 | 60 | | -0.231254 | | 1 1 | 6 2 | 62 | | -0.369694 | | 1 1 | 8 2 | 64 | | -0.212080 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.041448 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.043153 | | 1 1 1 1 | 4 2 2 2 | 60 58 | (-) 1828 | 0.092852 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.086459 | | 1 1 1 1 | 8 2 2 2 | 64 58 | (-) 2074 | 0.047277 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.036089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.196758 Printed all double excitations greater than 0.035863 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= 0.186459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103033 2.803671 2 0.120644 3.282888 3 0.186463 5.073929 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -104.731627501161654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3751 % Double Excitation Contribution (+/-): 0.0863 % / 0.5386 % ||T1||/||T2|| : 12.6106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.518542 | | 1 1 | 2 2 | 58 | | -0.236245 | | 1 1 | 3 2 | 59 | | -0.296445 | | 1 1 | 4 2 | 60 | | -0.553922 | | 1 1 | 7 2 | 63 | | 0.414624 | | 1 1 | 8 2 | 64 | | -0.260725 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.025176 | | 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.019063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199374 Printed all double excitations greater than 0.015810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.2829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7356 % Double Excitation Contribution (+/-): 0.0670 % / 2.1973 % ||T1||/||T2|| : 6.5698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.624411 | | 1 1 | 2 2 | 58 | | 0.363398 | | 1 1 | 3 2 | 59 | | -0.406759 | | 1 1 | 4 2 | 60 | | 0.387689 | | 1 1 | 8 2 | 64 | | 0.320929 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.042243 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.074968 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.059996 | | 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.047643 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.032577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197723 Printed all double excitations greater than 0.030096 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.0739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7846 % Double Excitation Contribution (+/-): 0.0377 % / 3.1776 % ||T1||/||T2|| : 5.4864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | -0.208050 | | 1 1 | 2 2 | 58 | | 0.796296 | | 1 1 | 4 2 | 60 | | -0.231255 | | 1 1 | 6 2 | 62 | | -0.369693 | | 1 1 | 8 2 | 64 | | -0.212081 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.041448 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.043153 | | 1 1 1 1 | 4 2 2 2 | 60 58 | (-) 1828 | 0.092852 | | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.086459 | | 1 1 1 1 | 8 2 2 2 | 64 58 | (-) 2074 | 0.047277 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.036089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.196758 Printed all double excitations greater than 0.035863 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= 0.120644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103066 2.804568 2 0.120736 3.285385 Converged root to diff. -0.000092 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -104.797355279168599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3760 % Double Excitation Contribution (+/-): 0.0861 % / 0.5379 % ||T1||/||T2|| : 12.6196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.518903 | | 1 1 | 2 2 | 58 | | -0.236049 | | 1 1 | 3 2 | 59 | | -0.296681 | | 1 1 | 4 2 | 60 | | -0.553710 | | 1 1 | 7 2 | 63 | | 0.414547 | | 1 1 | 8 2 | 64 | | -0.260537 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.025186 | | 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.019023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199375 Printed all double excitations greater than 0.015799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.2854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7458 % Double Excitation Contribution (+/-): 0.0668 % / 2.1874 % ||T1||/||T2|| : 6.5850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.625016 | | 1 1 | 2 2 | 58 | | 0.363144 | | 1 1 | 3 2 | 59 | | -0.407100 | | 1 1 | 4 2 | 60 | | 0.387146 | | 1 1 | 8 2 | 64 | | 0.320675 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.042157 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.074800 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.059872 | | 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.047527 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.032501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197733 Printed all double excitations greater than 0.030028 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.103066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103071 2.804705 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -104.815019940151771 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3760 % Double Excitation Contribution (+/-): 0.0861 % / 0.5379 % ||T1||/||T2|| : 12.6196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.518903 | | 1 1 | 2 2 | 58 | | -0.236049 | | 1 1 | 3 2 | 59 | | -0.296681 | | 1 1 | 4 2 | 60 | | -0.553710 | | 1 1 | 7 2 | 63 | | 0.414547 | | 1 1 | 8 2 | 64 | | -0.260537 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.025186 | | 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.019023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199375 Printed all double excitations greater than 0.015799 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 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= 0.248784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1412003302 3.8422564345 2 0.2196133354 5.9759828466 3 0.2418552739 6.5812167820 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.776890635372297 @@ 2 2 -104.698477630151856 @@ 2 3 -104.676235691602145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4355 % Double Excitation Contribution : 14.5645 % ||T1||/||T2|| : 2.4220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.801533 | | 2 1 | 2 2 | 33 | | -0.450203 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.094708 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.113969 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.101591 | | 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.177250 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.169895 | | 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | -0.103414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.184863 Printed all double excitations greater than 0.076327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5654 % Double Excitation Contribution : 13.4346 % ||T1||/||T2|| : 2.5384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.458829 | | 2 1 | 2 2 | 33 | | 0.787862 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.164767 | | 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.101967 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.098038 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.104830 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.103728 | | 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.164320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.186081 Printed all double excitations greater than 0.073306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3742 % Double Excitation Contribution : 14.6258 % ||T1||/||T2|| : 2.4160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 34 | | 0.910174 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.094189 | | 2 1 1 1 | 7 44 2 1 | 38 44 | 5800 | 0.083526 | | 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.079994 | | 2 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.197028 | | 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.183660 | | 2 1 1 1 | 13 44 2 1 | 44 44 | 5806 | 0.102399 | | 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | -0.077503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.184796 Printed all double excitations greater than 0.076487 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= 0.241855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141213 3.842592 2 0.219624 5.976287 3 0.241868 6.581561 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -104.676223053263740 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4356 % Double Excitation Contribution : 14.5644 % ||T1||/||T2|| : 2.4220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.801538 | | 2 1 | 2 2 | 33 | | -0.450198 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.094707 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.113971 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.101592 | | 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.177251 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.169896 | | 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | -0.103412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.184863 Printed all double excitations greater than 0.076327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5655 % Double Excitation Contribution : 13.4345 % ||T1||/||T2|| : 2.5384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.458822 | | 2 1 | 2 2 | 33 | | 0.787865 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.164767 | | 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.101967 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.098037 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.104833 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.103731 | | 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.164319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.186081 Printed all double excitations greater than 0.073306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3740 % Double Excitation Contribution : 14.6260 % ||T1||/||T2|| : 2.4160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 34 | | 0.910174 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.094189 | | 2 1 1 1 | 7 44 2 1 | 38 44 | 5800 | 0.083526 | | 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.079993 | | 2 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.197030 | | 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.183661 | | 2 1 1 1 | 13 44 2 1 | 44 44 | 5806 | 0.102401 | | 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | -0.077503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.184796 Printed all double excitations greater than 0.076488 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= 0.219624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141256 3.843777 2 0.219665 5.977378 Converged root to diff. -0.000040 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -104.698426365035232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4526 % Double Excitation Contribution : 14.5474 % ||T1||/||T2|| : 2.4236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.801630 | | 2 1 | 2 2 | 33 | | -0.450224 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.094653 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.113872 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.101509 | | 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.177153 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.169804 | | 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | -0.103360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.184881 Printed all double excitations greater than 0.076282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5806 % Double Excitation Contribution : 13.4194 % ||T1||/||T2|| : 2.5401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.458855 | | 2 1 | 2 2 | 33 | | 0.787945 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.164671 | | 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.101898 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.097984 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.104759 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.103658 | | 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.164245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.186097 Printed all double excitations greater than 0.073265 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.141256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141407 3.847868 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.141407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141406 3.847861 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 -104.776684672702970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5193 % Double Excitation Contribution : 14.4807 % ||T1||/||T2|| : 2.4302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.801984 | | 2 1 | 2 2 | 33 | | -0.450342 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.094379 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.113657 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.101313 | | 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.176775 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.169343 | | 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | -0.103122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.184953 Printed all double excitations greater than 0.076107 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 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= 0.238499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1257937481 3.4230220111 2 0.2085628577 5.6752840539 3 0.2339128750 6.3650931130 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.792297217416689 @@ 2 2 -104.709528107787733 @@ 2 3 -104.684178090539518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8505 % Double Excitation Contribution (+/-): 0.0324 % / 2.1171 % ||T1||/||T2|| : 6.7471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.757260 | | 2 1 | 2 2 | 33 | | -0.574523 | | 2 1 | 4 2 | 35 | | 0.202745 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.036902 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.044834 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.041303 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.063749 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.065318 | | 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | 0.033226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.197839 Printed all double excitations greater than 0.029322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8389 % Double Excitation Contribution (+/-): 0.0236 % / 3.1374 % ||T1||/||T2|| : 5.5349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.590926 | | 2 1 | 2 2 | 33 | | 0.665124 | | 2 1 | 3 2 | 34 | | -0.283814 | | 2 1 | 4 2 | 35 | | -0.289871 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.045416 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.042486 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.040215 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.080119 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.079081 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.040518 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.041013 | | 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.046828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.196814 Printed all double excitations greater than 0.035559 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0036 % Double Excitation Contribution (+/-): 0.0347 % / 2.9616 % ||T1||/||T2|| : 5.6898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 33 | | 0.360346 | | 2 1 | 3 2 | 34 | | 0.893695 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.058760 | | 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.053399 | | 2 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.081394 | | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.081760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196981 Printed all double excitations greater than 0.034620 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= 0.233913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125796 3.423090 2 0.208566 5.675367 3 0.233915 6.365165 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -104.684175466629384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8505 % Double Excitation Contribution (+/-): 0.0324 % / 2.1171 % ||T1||/||T2|| : 6.7471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.757256 | | 2 1 | 2 2 | 33 | | -0.574528 | | 2 1 | 4 2 | 35 | | 0.202746 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.036902 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.044833 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.041303 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.063749 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.065318 | | 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | 0.033226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.197839 Printed all double excitations greater than 0.029322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8389 % Double Excitation Contribution (+/-): 0.0236 % / 3.1374 % ||T1||/||T2|| : 5.5349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.590934 | | 2 1 | 2 2 | 33 | | 0.665114 | | 2 1 | 3 2 | 34 | | -0.283822 | | 2 1 | 4 2 | 35 | | -0.289870 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.045415 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.042487 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.040216 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.080120 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.079082 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.040518 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.041013 | | 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.046828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.196814 Printed all double excitations greater than 0.035559 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0036 % Double Excitation Contribution (+/-): 0.0347 % / 2.9616 % ||T1||/||T2|| : 5.6898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 33 | | 0.360348 | | 2 1 | 3 2 | 34 | | 0.893693 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.058760 | | 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.053398 | | 2 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.081394 | | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.081760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196981 Printed all double excitations greater than 0.034620 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= 0.208566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125810 3.423462 2 0.208583 5.675823 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -104.709508296558923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8506 % Double Excitation Contribution (+/-): 0.0324 % / 2.1170 % ||T1||/||T2|| : 6.7472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.757240 | | 2 1 | 2 2 | 33 | | -0.574545 | | 2 1 | 4 2 | 35 | | 0.202754 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.036903 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.044832 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.041302 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.063747 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.065315 | | 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | 0.033227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.197839 Printed all double excitations greater than 0.029322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8388 % Double Excitation Contribution (+/-): 0.0236 % / 3.1376 % ||T1||/||T2|| : 5.5348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.590979 | | 2 1 | 2 2 | 33 | | 0.665082 | | 2 1 | 3 2 | 34 | | -0.283813 | | 2 1 | 4 2 | 35 | | -0.289858 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.045413 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.042489 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.040218 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.080124 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.079086 | | 1 1 2 1 | 36 41 1 1 | 98 41 | (-) 5458 | -0.040520 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.041011 | | 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.046826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.196813 Printed all double excitations greater than 0.035559 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.125810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125923 3.426538 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.125923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125923 3.426536 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -104.792168067800461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8653 % Double Excitation Contribution (+/-): 0.0323 % / 2.1024 % ||T1||/||T2|| : 6.7709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.757225 | | 2 1 | 2 2 | 33 | | -0.574642 | | 2 1 | 4 2 | 35 | | 0.202861 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.036769 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.044657 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.041137 | | 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.063531 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.065063 | | 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | 0.033111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.197854 Printed all double excitations greater than 0.029221 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 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= 0.248784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1412003302 3.8422564345 2 0.2196133354 5.9759828466 3 0.2418552739 6.5812167820 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.776890635372297 @@ 3 2 -104.698477630151970 @@ 3 3 -104.676235691601931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4355 % Double Excitation Contribution : 14.5645 % ||T1||/||T2|| : 2.4220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.801533 | | 3 1 | 2 2 | 33 | | -0.450203 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.094708 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.113969 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.101591 | | 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.177250 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.169895 | | 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | -0.103414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.184863 Printed all double excitations greater than 0.076327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5654 % Double Excitation Contribution : 13.4346 % ||T1||/||T2|| : 2.5384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.458829 | | 3 1 | 2 2 | 33 | | 0.787862 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.164767 | | 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.101967 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.098038 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.104830 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.103728 | | 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.164320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.186081 Printed all double excitations greater than 0.073306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3742 % Double Excitation Contribution : 14.6258 % ||T1||/||T2|| : 2.4160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 34 | | 0.910174 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.094189 | | 3 1 1 1 | 7 44 2 1 | 38 44 | 5800 | 0.083526 | | 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.079994 | | 3 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.197028 | | 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.183660 | | 3 1 1 1 | 13 44 2 1 | 44 44 | 5806 | 0.102399 | | 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | -0.077503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.184796 Printed all double excitations greater than 0.076487 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= 0.241855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141213 3.842592 2 0.219624 5.976287 3 0.241868 6.581561 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -104.676223053263527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4356 % Double Excitation Contribution : 14.5644 % ||T1||/||T2|| : 2.4220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.801538 | | 3 1 | 2 2 | 33 | | -0.450198 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.094707 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.113971 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.101592 | | 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.177251 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.169896 | | 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | -0.103412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.184863 Printed all double excitations greater than 0.076327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5655 % Double Excitation Contribution : 13.4345 % ||T1||/||T2|| : 2.5384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.458822 | | 3 1 | 2 2 | 33 | | 0.787865 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.164767 | | 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.101967 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.098037 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.104833 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.103731 | | 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.164319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.186081 Printed all double excitations greater than 0.073306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3740 % Double Excitation Contribution : 14.6260 % ||T1||/||T2|| : 2.4160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 34 | | 0.910174 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.094189 | | 3 1 1 1 | 7 44 2 1 | 38 44 | 5800 | 0.083526 | | 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.079993 | | 3 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.197030 | | 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | -0.183661 | | 3 1 1 1 | 13 44 2 1 | 44 44 | 5806 | 0.102401 | | 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | -0.077503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.184796 Printed all double excitations greater than 0.076488 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= 0.219624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141256 3.843777 2 0.219665 5.977378 Converged root to diff. -0.000040 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -104.698426365035360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4526 % Double Excitation Contribution : 14.5474 % ||T1||/||T2|| : 2.4236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.801630 | | 3 1 | 2 2 | 33 | | -0.450224 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.094653 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.113872 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.101509 | | 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.177153 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.169804 | | 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | -0.103360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.184881 Printed all double excitations greater than 0.076282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5806 % Double Excitation Contribution : 13.4194 % ||T1||/||T2|| : 2.5401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.458855 | | 3 1 | 2 2 | 33 | | 0.787945 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.164671 | | 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.101898 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.097984 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.104759 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.103658 | | 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.164245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.186097 Printed all double excitations greater than 0.073265 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.141256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141407 3.847868 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.141407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141406 3.847861 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 -104.776684672702984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5193 % Double Excitation Contribution : 14.4807 % ||T1||/||T2|| : 2.4302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.801984 | | 3 1 | 2 2 | 33 | | -0.450342 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.094379 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.113657 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.101313 | | 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.176775 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.169343 | | 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | -0.103122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.184953 Printed all double excitations greater than 0.076107 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 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= 0.238499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1257937481 3.4230220111 2 0.2085628577 5.6752840539 3 0.2339128750 6.3650931130 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.792297217416703 @@ 3 2 -104.709528107787776 @@ 3 3 -104.684178090539405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8505 % Double Excitation Contribution (+/-): 0.0324 % / 2.1171 % ||T1||/||T2|| : 6.7471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.757260 | | 3 1 | 2 2 | 33 | | -0.574523 | | 3 1 | 4 2 | 35 | | 0.202745 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.036902 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.044834 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.041303 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.063749 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.065318 | | 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | 0.033226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.197839 Printed all double excitations greater than 0.029322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8389 % Double Excitation Contribution (+/-): 0.0236 % / 3.1374 % ||T1||/||T2|| : 5.5349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.590926 | | 3 1 | 2 2 | 33 | | 0.665124 | | 3 1 | 3 2 | 34 | | -0.283814 | | 3 1 | 4 2 | 35 | | -0.289871 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.045416 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.042486 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.040215 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.080119 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.079081 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.040518 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.041013 | | 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.046828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.196814 Printed all double excitations greater than 0.035559 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0036 % Double Excitation Contribution (+/-): 0.0347 % / 2.9616 % ||T1||/||T2|| : 5.6898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 33 | | 0.360346 | | 3 1 | 3 2 | 34 | | 0.893695 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.058760 | | 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.053399 | | 3 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.081394 | | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.081760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196981 Printed all double excitations greater than 0.034620 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= 0.233913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125796 3.423090 2 0.208566 5.675367 3 0.233915 6.365165 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -104.684175466629270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8505 % Double Excitation Contribution (+/-): 0.0324 % / 2.1171 % ||T1||/||T2|| : 6.7471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.757256 | | 3 1 | 2 2 | 33 | | -0.574528 | | 3 1 | 4 2 | 35 | | 0.202746 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.036902 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.044833 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.041303 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.063749 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.065318 | | 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | 0.033226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.197839 Printed all double excitations greater than 0.029322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8389 % Double Excitation Contribution (+/-): 0.0236 % / 3.1374 % ||T1||/||T2|| : 5.5349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.590934 | | 3 1 | 2 2 | 33 | | 0.665114 | | 3 1 | 3 2 | 34 | | -0.283822 | | 3 1 | 4 2 | 35 | | -0.289870 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.045415 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.042487 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.040216 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.080120 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.079082 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.040518 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.041013 | | 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.046828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.196814 Printed all double excitations greater than 0.035559 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0036 % Double Excitation Contribution (+/-): 0.0347 % / 2.9616 % ||T1||/||T2|| : 5.6898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 33 | | 0.360348 | | 3 1 | 3 2 | 34 | | 0.893693 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.058760 | | 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.053398 | | 3 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.081394 | | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | 0.081760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196981 Printed all double excitations greater than 0.034620 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= 0.208566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125810 3.423462 2 0.208583 5.675823 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -104.709508296558965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8506 % Double Excitation Contribution (+/-): 0.0324 % / 2.1170 % ||T1||/||T2|| : 6.7472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.757240 | | 3 1 | 2 2 | 33 | | -0.574545 | | 3 1 | 4 2 | 35 | | 0.202754 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.036903 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.044832 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.041302 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.063747 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.065315 | | 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | 0.033227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.197839 Printed all double excitations greater than 0.029322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8388 % Double Excitation Contribution (+/-): 0.0236 % / 3.1376 % ||T1||/||T2|| : 5.5348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.590979 | | 3 1 | 2 2 | 33 | | 0.665082 | | 3 1 | 3 2 | 34 | | -0.283813 | | 3 1 | 4 2 | 35 | | -0.289858 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.045413 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.042489 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.040218 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.080124 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.079086 | | 1 1 3 1 | 20 41 1 1 | 98 41 | (-) 5458 | -0.040520 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.041011 | | 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.046826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.196813 Printed all double excitations greater than 0.035559 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.125810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125923 3.426538 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.125923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125923 3.426536 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -104.792168067800475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8653 % Double Excitation Contribution (+/-): 0.0323 % / 2.1024 % ||T1||/||T2|| : 6.7709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.757225 | | 3 1 | 2 2 | 33 | | -0.574642 | | 3 1 | 4 2 | 35 | | 0.202861 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.036769 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.044657 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.041137 | | 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.063531 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.065063 | | 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | 0.033111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.197854 Printed all double excitations greater than 0.029221 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 34406 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= 0.475794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2383612980 6.4861408615 2 0.3929335379 10.6922654681 3 0.4678420979 12.7306310754 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.679729667496204 @@ 4 2 -104.525157427653738 @@ 4 3 -104.450248867635551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9418 % Double Excitation Contribution : 14.0582 % ||T1||/||T2|| : 2.4725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.914254 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.119639 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.108088 | | 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.185057 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.180437 | | 4 1 1 1 | 12 31 2 1 | 28 31 | 20804 | 0.077512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.185410 Printed all double excitations greater than 0.074988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8168 % Double Excitation Contribution : 95.1832 % ||T1||/||T2|| : 0.2250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 18 | | -0.185064 | | 4 1 | 3 2 | 19 | | 0.107388 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 32 32 | 4186 | -0.309513 | | 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | 0.342528 | | 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | 0.342528 | | 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | -0.351492 | | 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.285211 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.228504 | | 4 1 1 1 | 12 31 2 1 | 28 31 | 20804 | 0.204979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8218 Printed all single excitations greater than 0.043894 Printed all double excitations greater than 0.195124 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.4686 % Double Excitation Contribution : 29.5314 % ||T1||/||T2|| : 1.5447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 18 | | 0.828185 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 32 32 | 4186 | -0.247982 | | 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | 0.169488 | | 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | 0.169488 | | 4 1 1 1 | 12 31 2 1 | 28 31 | 20804 | -0.109345 | | 4 1 1 1 | 7 33 1 1 | 7 33 | 20971 | -0.131516 | | 4 1 1 1 | 9 33 1 1 | 9 33 | 20973 | 0.119145 | | 4 1 1 1 | 10 33 1 1 | 10 33 | 20974 | 0.139406 | | 4 1 1 1 | 13 33 1 1 | 13 33 | 20977 | -0.143195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.167891 Printed all double excitations greater than 0.108686 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= 0.467842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238375 6.486523 2 0.393005 10.694202 3 0.467868 12.731331 Converged root to diff. -0.000026 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -104.450223141239206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9420 % Double Excitation Contribution : 14.0580 % ||T1||/||T2|| : 2.4725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.914253 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.119639 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.108088 | | 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.185053 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.180433 | | 4 1 1 1 | 12 31 2 1 | 28 31 | 20804 | 0.077508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.185410 Printed all double excitations greater than 0.074988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8224 % Double Excitation Contribution : 95.1776 % ||T1||/||T2|| : 0.2251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 18 | | -0.185221 | | 4 1 | 3 2 | 19 | | 0.107392 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 32 32 | 4186 | -0.309461 | | 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | 0.342491 | | 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | 0.342491 | | 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | -0.351489 | | 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.285240 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.228532 | | 4 1 1 1 | 12 31 2 1 | 28 31 | 20804 | 0.205008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8218 Printed all single excitations greater than 0.043920 Printed all double excitations greater than 0.195118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.4628 % Double Excitation Contribution : 29.5372 % ||T1||/||T2|| : 1.5445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 18 | | 0.828150 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 32 32 | 4186 | -0.248037 | | 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | 0.169549 | | 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | 0.169549 | | 4 1 1 1 | 12 31 2 1 | 28 31 | 20804 | -0.109311 | | 4 1 1 1 | 7 33 1 1 | 7 33 | 20971 | -0.131516 | | 4 1 1 1 | 9 33 1 1 | 9 33 | 20973 | 0.119144 | | 4 1 1 1 | 10 33 1 1 | 10 33 | 20974 | 0.139413 | | 4 1 1 1 | 13 33 1 1 | 13 33 | 20977 | -0.143199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.167884 Printed all double excitations greater than 0.108696 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= 0.393005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238519 6.490426 2 0.393658 10.711972 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= 0.393658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238518 6.490396 2 0.393652 10.711821 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -104.524438769882721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0041 % Double Excitation Contribution : 13.9959 % ||T1||/||T2|| : 2.4789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.914597 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.119320 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.107804 | | 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.184691 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.179985 | | 4 1 1 1 | 12 31 2 1 | 28 31 | 20804 | 0.077226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.185477 Printed all double excitations greater than 0.074822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8835 % Double Excitation Contribution : 95.1165 % ||T1||/||T2|| : 0.2266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 18 | | -0.186490 | | 4 1 | 3 2 | 19 | | 0.108173 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 32 32 | 4186 | -0.308843 | | 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | 0.342036 | | 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | 0.342036 | | 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | -0.351272 | | 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.285183 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.228497 | | 4 1 1 1 | 12 31 2 1 | 28 31 | 20804 | 0.204672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8214 Printed all single excitations greater than 0.044197 Printed all double excitations greater than 0.195055 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238796 6.497981 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238796 6.497969 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 -104.679294990859589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1152 % Double Excitation Contribution : 13.8848 % ||T1||/||T2|| : 2.4904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.915198 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.118864 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.107398 | | 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.184029 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.179170 | | 4 1 1 1 | 12 31 2 1 | 28 31 | 20804 | 0.076612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.185597 Printed all double excitations greater than 0.074525 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 68718 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= 0.465792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2382326553 6.4826403158 2 0.3976164348 10.8196935755 3 0.4449872945 12.1087202390 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.679858310190042 @@ 4 2 -104.520474530730780 @@ 4 3 -104.473103671035560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8047 % Double Excitation Contribution (+/-): 0.0294 % / 3.1659 % ||T1||/||T2|| : 5.5042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.968647 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.061782 | | 4 1 1 1 | 6 31 2 1 | 22 31 | (-) 20798 | -0.036079 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.055868 | | 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.093630 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.093359 | | 4 1 1 1 | 12 31 2 1 | 28 31 | (-) 20804 | -0.040184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196779 Printed all double excitations greater than 0.035751 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0281 % Double Excitation Contribution (+/-): 0.1111 % / 99.8608 % ||T1||/||T2|| : 0.0168 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 | 64 | | -0.007735 | | 2 3 | 2 1 | 65 | | 0.007750 | | 2 3 | 4 1 | 67 | | -0.003754 | | 3 2 | 1 1 | 33 | | 0.007735 | | 3 2 | 2 1 | 34 | | -0.007750 | | 3 2 | 4 1 | 36 | | 0.003754 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 32 32 | (-) 4186 | -0.370651 | | 3 2 1 1 | 2 1 2 2 | 33 32 | (-) 4187 | 0.401672 | | 3 2 1 1 | 4 1 2 2 | 35 32 | (-) 4189 | -0.225572 | | 3 2 1 1 | 1 2 2 2 | 32 33 | (-) 4320 | 0.401672 | | 3 2 1 1 | 2 2 2 2 | 33 33 | (-) 4321 | -0.399161 | | 3 2 1 1 | 1 4 2 2 | 32 35 | (-) 4588 | -0.225572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8494 Printed all single excitations greater than 0.003350 Printed all double excitations greater than 0.199972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.4837 % Double Excitation Contribution (+/-): 0.1477 % / 42.3685 % ||T1||/||T2|| : 1.1628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.315409 | | 4 1 | 2 2 | 18 | | 0.679403 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | 0.354979 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.296277 | | 4 1 1 1 | 12 31 2 1 | 28 31 | (-) 20804 | 0.342092 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.151622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.151636 Printed all double excitations greater than 0.130409 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= 0.444987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238259 6.483348 2 0.397805 10.824831 3 0.445159 12.113381 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= 0.445159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238258 6.483343 2 0.397804 10.824789 3 0.445158 12.113355 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -104.472933356916926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8078 % Double Excitation Contribution (+/-): 0.0294 % / 3.1628 % ||T1||/||T2|| : 5.5069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.968660 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.061783 | | 4 1 1 1 | 6 31 2 1 | 22 31 | (-) 20798 | -0.036058 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.055872 | | 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.093563 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.093302 | | 4 1 1 1 | 12 31 2 1 | 28 31 | (-) 20804 | -0.040119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196782 Printed all double excitations greater than 0.035734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0282 % Double Excitation Contribution (+/-): 0.1112 % / 99.8605 % ||T1||/||T2|| : 0.0168 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 | 64 | | -0.007769 | | 2 3 | 2 1 | 65 | | 0.007772 | | 2 3 | 4 1 | 67 | | -0.003758 | | 3 2 | 1 1 | 33 | | 0.007769 | | 3 2 | 2 1 | 34 | | -0.007772 | | 3 2 | 4 1 | 36 | | 0.003758 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 32 32 | (-) 4186 | -0.370607 | | 3 2 1 1 | 2 1 2 2 | 33 32 | (-) 4187 | 0.401644 | | 3 2 1 1 | 4 1 2 2 | 35 32 | (-) 4189 | -0.225602 | | 3 2 1 1 | 1 2 2 2 | 32 33 | (-) 4320 | 0.401644 | | 3 2 1 1 | 2 2 2 2 | 33 33 | (-) 4321 | -0.399116 | | 3 2 1 1 | 1 4 2 2 | 32 35 | (-) 4588 | -0.225602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8493 Printed all single excitations greater than 0.003362 Printed all double excitations greater than 0.199972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.6908 % Double Excitation Contribution (+/-): 0.1470 % / 42.1622 % ||T1||/||T2|| : 1.1677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.313462 | | 4 1 | 2 2 | 18 | | 0.681793 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | 0.354174 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.295657 | | 4 1 1 1 | 12 31 2 1 | 28 31 | (-) 20804 | 0.341128 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.151280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.151909 Printed all double excitations greater than 0.130091 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= 0.397804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238331 6.485320 2 0.398222 10.836169 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= 0.398222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238331 6.485312 2 0.398218 10.836070 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -104.519872696478444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8152 % Double Excitation Contribution (+/-): 0.0293 % / 3.1555 % ||T1||/||T2|| : 5.5136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.968698 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.061663 | | 4 1 1 1 | 6 31 2 1 | 22 31 | (-) 20798 | -0.036031 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.055762 | | 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.093483 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.093202 | | 4 1 1 1 | 12 31 2 1 | 28 31 | (-) 20804 | -0.040097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196789 Printed all double excitations greater than 0.035692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0285 % Double Excitation Contribution (+/-): 0.1115 % / 99.8600 % ||T1||/||T2|| : 0.0169 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 | 64 | | -0.007802 | | 2 3 | 2 1 | 65 | | 0.007805 | | 2 3 | 4 1 | 67 | | -0.003777 | | 3 2 | 1 1 | 33 | | 0.007802 | | 3 2 | 2 1 | 34 | | -0.007805 | | 3 2 | 4 1 | 36 | | 0.003777 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 32 32 | (-) 4186 | -0.370212 | | 3 2 1 1 | 2 1 2 2 | 33 32 | (-) 4187 | 0.401369 | | 3 2 1 1 | 4 1 2 2 | 35 32 | (-) 4189 | -0.225695 | | 3 2 1 1 | 1 2 2 2 | 32 33 | (-) 4320 | 0.401369 | | 3 2 1 1 | 2 2 2 2 | 33 33 | (-) 4321 | -0.398944 | | 3 2 1 1 | 1 4 2 2 | 32 35 | (-) 4588 | -0.225695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8489 Printed all single excitations greater than 0.003376 Printed all double excitations greater than 0.199971 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238594 6.492468 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238594 6.492464 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -104.679497306885438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8528 % Double Excitation Contribution (+/-): 0.0293 % / 3.1180 % ||T1||/||T2|| : 5.5474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.968869 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.061294 | | 4 1 1 1 | 6 31 2 1 | 22 31 | (-) 20798 | -0.035894 | | 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.055431 | | 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.092936 | | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.092583 | | 4 1 1 1 | 12 31 2 1 | 28 31 | (-) 20804 | -0.039677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196828 Printed all double excitations greater than 0.035481 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -104.6513549174 Total MP2 energy: -104.8953663957 Total CC2 energy: -104.9007800960 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1423699 | 3.87408 | 31246.589 | 94.50 | | ^1A1 | 2 | 0.1778173 | 4.83866 | 39026.388 | 96.11 | | ^1A1 | 3 | 0.1986228 | 5.40480 | 43592.661 | 95.34 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1005019 | 2.73480 | 22057.617 | 99.64 | | ^3A1 | 2 | 0.1274508 | 3.46811 | 27972.224 | 99.30 | | ^3A1 | 3 | 0.1969482 | 5.35923 | 43225.143 | 99.01 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1541353 | 4.19424 | 33828.791 | 94.28 | | ^1B1 | 2 | 0.2305218 | 6.27282 | 50593.695 | 94.64 | | ^1B1 | 3 | 0.2556072 | 6.95542 | 56099.288 | 94.99 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1323216 | 3.60065 | 29041.230 | 99.36 | | ^3B1 | 2 | 0.2176908 | 5.92367 | 47777.607 | 98.83 | | ^3B1 | 3 | 0.2443869 | 6.65010 | 53636.714 | 99.10 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1541353 | 4.19424 | 33828.791 | 94.28 | | ^1B2 | 2 | 0.2305218 | 6.27282 | 50593.695 | 94.64 | | ^1B2 | 3 | 0.2556072 | 6.95542 | 56099.288 | 94.99 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1323216 | 3.60065 | 29041.230 | 99.36 | | ^3B2 | 2 | 0.2176908 | 5.92367 | 47777.607 | 98.83 | | ^3B2 | 3 | 0.2443869 | 6.65010 | 53636.714 | 99.10 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2516131 | 6.84674 | 55222.695 | 94.57 | | ^1A2 | 2 | 0.4780893 | 13.00947 | 104928.479 | 94.68 | | ^1A2 | 3 | 0.5328385 | 14.49927 | 116944.524 | 92.82 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2504655 | 6.81551 | 54970.817 | 99.14 | | ^3A2 | 2 | 0.4759031 | 12.94998 | 104448.656 | 99.14 | | ^3A2 | 3 | 0.5333621 | 14.51352 | 117059.452 | 99.16 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -104.7584101605 2 ^1A1 -104.7229627883 3 ^1A1 -104.7021573179 1 ^3A1 -104.8002781982 2 ^3A1 -104.7733292661 3 ^3A1 -104.7038318535 1 ^1B1 -104.7466447825 2 ^1B1 -104.6702582573 3 ^1B1 -104.6451729300 1 ^3B1 -104.7684585151 2 ^3B1 -104.6830893004 3 ^3B1 -104.6563932410 1 ^1B2 -104.7466447825 2 ^1B2 -104.6702582573 3 ^1B2 -104.6451729300 1 ^3B2 -104.7684585151 2 ^3B2 -104.6830893004 3 ^3B2 -104.6563932410 1 ^1A2 -104.6491669829 2 ^1A2 -104.4226907650 3 ^1A2 -104.3679416323 1 ^3A2 -104.6503146242 2 ^3A2 -104.4248769962 3 ^3A2 -104.3674179834 Total SCF energy: -104.6513549174 Total RSTAR energy: -104.9007800960 Total CCSD energy: -104.9110242000 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1388647 | 3.77870 | 30477.283 | 90.43 | | ^1A1 | 2 | 0.1756690 | 4.78020 | 38554.891 | 92.01 | | ^1A1 | 3 | 0.1924483 | 5.23678 | 42237.515 | 89.50 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1021387 | 2.77934 | 22416.852 | 99.46 | | ^3A1 | 2 | 0.1240466 | 3.37548 | 27225.092 | 98.34 | | ^3A1 | 3 | 0.1919182 | 5.22236 | 42121.172 | 97.65 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1478200 | 4.02239 | 32442.731 | 88.63 | | ^1B1 | 2 | 0.2256516 | 6.14029 | 49524.807 | 89.63 | | ^1B1 | 3 | 0.2487839 | 6.76975 | 54601.757 | 88.80 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1290692 | 3.51215 | 28327.422 | 98.40 | | ^3B1 | 2 | 0.2135149 | 5.81004 | 46861.111 | 97.60 | | ^3B1 | 3 | 0.2384991 | 6.48989 | 52344.498 | 97.75 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1478200 | 4.02239 | 32442.731 | 88.63 | | ^1B2 | 2 | 0.2256516 | 6.14029 | 49524.807 | 89.63 | | ^1B2 | 3 | 0.2487839 | 6.76975 | 54601.757 | 88.80 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1290692 | 3.51215 | 28327.422 | 98.40 | | ^3B2 | 2 | 0.2135149 | 5.81004 | 46861.111 | 97.60 | | ^3B2 | 3 | 0.2384991 | 6.48989 | 52344.498 | 97.75 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2445757 | 6.65524 | 53678.164 | 88.86 | | ^1A2 | 2 | 0.4204075 | 11.43987 | 92268.782 | 9.67 | | ^1A2 | 3 | 0.4757944 | 12.94702 | 104424.799 | 79.28 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2435548 | 6.62746 | 53454.103 | 97.63 | | ^3A2 | 2 | 0.4231983 | 11.51581 | 92881.282 | 0.04 | | ^3A2 | 3 | 0.4657920 | 12.67485 | 102229.532 | 94.00 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -104.7721594779 2 ^1A1 -104.7353551887 3 ^1A1 -104.7185759193 1 ^3A1 -104.8088855052 2 ^3A1 -104.7869775542 3 ^3A1 -104.7191060191 1 ^1B1 -104.7632042401 2 ^1B1 -104.6853725734 3 ^1B1 -104.6622402871 1 ^3B1 -104.7819549695 2 ^3B1 -104.6975092646 3 ^3B1 -104.6725251166 1 ^1B2 -104.7632042401 2 ^1B2 -104.6853725734 3 ^1B2 -104.6622402871 1 ^3B2 -104.7819549695 2 ^3B2 -104.6975092646 3 ^3B2 -104.6725251166 1 ^1A2 -104.6664484884 2 ^1A2 -104.4906166906 3 ^1A2 -104.4352298016 1 ^3A2 -104.6674693833 2 ^3A2 -104.4878259362 3 ^3A2 -104.4452321763 Total SCF energy: -104.6513549174 Total RSTAR energy: -104.9110242000 Total CC3 energy: -104.9180909655 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1335920 | 3.63522 | 29320.044 | 87.81 | | ^1A1 | 2 | 0.1724273 | 4.69198 | 37843.407 | 89.49 | | ^1A1 | 3 | 0.1871438 | 5.09244 | 41073.310 | 86.89 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1030710 | 2.80471 | 22621.475 | 99.38 | | ^3A1 | 2 | 0.1207357 | 3.28539 | 26498.420 | 97.75 | | ^3A1 | 3 | 0.1864635 | 5.07393 | 40924.000 | 96.78 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1414063 | 3.84786 | 31035.094 | 85.52 | | ^1B1 | 2 | 0.2196646 | 5.97738 | 48210.807 | 86.58 | | ^1B1 | 3 | 0.2418679 | 6.58156 | 53083.870 | 85.37 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1259229 | 3.42654 | 27636.881 | 97.87 | | ^3B1 | 2 | 0.2085827 | 5.67582 | 45778.604 | 96.84 | | ^3B1 | 3 | 0.2339155 | 6.36516 | 51338.517 | 97.00 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1414063 | 3.84786 | 31035.094 | 85.52 | | ^1B2 | 2 | 0.2196646 | 5.97738 | 48210.807 | 86.58 | | ^1B2 | 3 | 0.2418679 | 6.58156 | 53083.870 | 85.37 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1259229 | 3.42654 | 27636.881 | 97.87 | | ^3B2 | 2 | 0.2085827 | 5.67582 | 45778.604 | 96.84 | | ^3B2 | 3 | 0.2339155 | 6.36516 | 51338.517 | 97.00 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2387960 | 6.49797 | 52409.658 | 86.12 | | ^1A2 | 2 | 0.3936522 | 10.71182 | 86396.670 | 4.88 | | ^1A2 | 3 | 0.4678678 | 12.73133 | 102685.117 | 70.46 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2385937 | 6.49246 | 52365.255 | 96.85 | | ^3A2 | 2 | 0.3982183 | 10.83607 | 87398.807 | 0.03 | | ^3A2 | 3 | 0.4451576 | 12.11335 | 97700.801 | 57.69 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -104.7844990121 2 ^1A1 -104.7456637139 3 ^1A1 -104.7309471951 1 ^3A1 -104.8150199402 2 ^3A1 -104.7973552792 3 ^3A1 -104.7316275012 1 ^1B1 -104.7766846727 2 ^1B1 -104.6984263650 3 ^1B1 -104.6762230533 1 ^3B1 -104.7921680678 2 ^3B1 -104.7095082966 3 ^3B1 -104.6841754666 1 ^1B2 -104.7766846727 2 ^1B2 -104.6984263650 3 ^1B2 -104.6762230533 1 ^3B2 -104.7921680678 2 ^3B2 -104.7095082966 3 ^3B2 -104.6841754666 1 ^1A2 -104.6792949909 2 ^1A2 -104.5244387699 3 ^1A2 -104.4502231412 1 ^3A2 -104.6794973069 2 ^3A2 -104.5198726965 3 ^3A2 -104.4729333569 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 20988.658 5283.349 Date and time (Linux) : Wed Jan 22 22:30:41 2020 Host name : nazare087.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 5 hours 49 minutes 57 seconds Total wall time used in DALTON: 1 hour 28 minutes 6 seconds Date and time (Linux) : Wed Jan 22 22:30:41 2020 Host name : nazare087.cluster