************************************************************************ *************** 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) : Thu Jan 23 07:31:28 2020 Host name : nazare013.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=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 0.11 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 4.09 seconds Total CPU time used in HERMIT: 4.38 seconds Total wall time used in HERMIT: 1.11 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) : Thu Jan 23 07:31:29 2020 Host name : nazare013.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 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 -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 1.15 seconds WALL time used in FORMSUP is 0.57 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 : 2.921 1.016 .-----------------------------------. | --- 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) : Thu Jan 23 07:31:30 2020 Host name : nazare013.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 23Jan20 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 : 3.02 seconds Total wall time used in SIRIUS : 1.04 seconds Date and time (Linux) : Thu Jan 23 07:31:30 2020 Host name : nazare013.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 286 Number of t2 amplitudes : 87654 Total number of amplitudes in ccsd : 87940 Iter. 1: Coupled cluster MP2 energy : -105.0076999546789978 Iter. 1: Coupled cluster CC2 energy : -105.0075416811551605 Iter. 2: Coupled cluster CC2 energy : -105.0121886617131821 Iter. 3: Coupled cluster CC2 energy : -105.0139652664495884 Iter. 4: Coupled cluster CC2 energy : -105.0140729247356290 Iter. 5: Coupled cluster CC2 energy : -105.0141326721007715 Iter. 6: Coupled cluster CC2 energy : -105.0142065866408245 Iter. 7: Coupled cluster CC2 energy : -105.0142000508450906 Iter. 8: Coupled cluster CC2 energy : -105.0141988985385666 Iter. 9: Coupled cluster CC2 energy : -105.0141991633696392 Iter. 10: Coupled cluster CC2 energy : -105.0141992532018378 Iter. 11: Coupled cluster CC2 energy : -105.0141992456449742 CC2 energy converged to within 0.10D-07 is -105.014199245645 Final 2-norm of the CC vector function: 8.05512459D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.6513549174 Total MP2 energy: -105.0076999547 Total CC2 energy: -105.0141992456 +--------------------------------------------+ ! 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: 87940 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.170 Start vector guessed from diagonal ... selected element no.171 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1426373425 3.8813595304 2 0.1773559779 4.8261016559 3 0.1987004022 5.4069129857 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.871561903110219 @@ 1 2 -104.836843267770035 @@ 1 3 -104.815498843492250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4475 % Double Excitation Contribution : 5.5525 % ||T1||/||T2|| : 4.1243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.847873 | | 1 1 | 2 4 | 170 | | 0.224458 | | 1 1 | 3 4 | 171 | | -0.395621 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.101173 | | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.130604 | | 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.057584 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.080039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.194368 Printed all double excitations greater than 0.047127 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0828 % Double Excitation Contribution : 3.9172 % ||T1||/||T2|| : 4.9526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | -0.310897 | | 1 1 | 2 4 | 170 | | 0.471533 | | 1 1 | 4 4 | 172 | | 0.623830 | | 1 1 | 6 4 | 174 | | 0.220648 | | 1 1 | 7 4 | 175 | | -0.259936 | | 1 1 | 8 4 | 176 | | 0.322249 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.054218 | | 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | -0.061340 | | 1 1 1 1 | 4 2 4 4 | 172 170 | 14876 | 0.046265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.196044 Printed all double excitations greater than 0.039584 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2456 % Double Excitation Contribution : 4.7544 % ||T1||/||T2|| : 4.4758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.784113 | | 1 1 | 4 4 | 172 | | -0.243361 | | 1 1 | 6 4 | 174 | | -0.347432 | | 1 1 | 7 4 | 175 | | 0.215265 | | 1 1 | 8 4 | 176 | | -0.224718 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.086805 | | 1 1 1 1 | 2 2 4 4 | 170 170 | 14535 | 0.054496 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.058121 | | 1 1 1 1 | 4 2 4 4 | 172 170 | 14876 | 0.091080 | | 1 1 1 1 | 6 2 4 4 | 174 170 | 15221 | -0.044372 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.081323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.195188 Printed all double excitations greater than 0.043609 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 175594 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.170 Start vector guessed from diagonal ... selected element no.171 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0999281951 2.7191845097 2 0.1281656633 3.4875651060 3 0.1973840391 5.3710929239 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.914271050566001 @@ 1 2 -104.886033582367020 @@ 1 3 -104.816815206582177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6144 % Double Excitation Contribution (+/-): 0.0865 % / 0.2991 % ||T1||/||T2|| : 16.0738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.498361 | | 1 1 | 2 4 | 170 | | -0.224150 | | 1 1 | 3 4 | 171 | | -0.300652 | | 1 1 | 4 4 | 172 | | -0.557776 | | 1 1 | 7 4 | 175 | | 0.429578 | | 1 1 | 8 4 | 176 | | -0.271109 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.015783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199614 Printed all double excitations greater than 0.012419 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.4876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2722 % Double Excitation Contribution (+/-): 0.0738 % / 0.6541 % ||T1||/||T2|| : 11.6787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.678095 | | 1 1 | 2 4 | 170 | | 0.323748 | | 1 1 | 3 4 | 171 | | -0.446476 | | 1 1 | 4 4 | 172 | | 0.335361 | | 1 1 | 8 4 | 176 | | 0.304612 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.025616 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.039515 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.029893 | | 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.023250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199271 Printed all double excitations greater than 0.017063 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.3711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9836 % Double Excitation Contribution (+/-): 0.0541 % / 0.9623 % ||T1||/||T2|| : 9.8685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | -0.235015 | | 1 1 | 2 4 | 170 | | 0.809455 | | 1 1 | 4 4 | 172 | | -0.199865 | | 1 1 | 6 4 | 174 | | -0.375709 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.032114 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | -0.021147 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.031027 | | 1 1 1 1 | 4 2 4 4 | 172 170 | (-) 14876 | 0.048856 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.038554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.198981 Printed all double excitations greater than 0.020163 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no. 95 Start vector guessed from diagonal ... selected element no. 96 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1544450283 4.2026630046 2 0.2308547415 6.2818770675 3 0.2560456506 6.9673565731 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.859754217338676 @@ 2 2 -104.783344504150477 @@ 2 3 -104.758153595069857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2271 % Double Excitation Contribution : 5.7729 % ||T1||/||T2|| : 4.0401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.847487 | | 2 1 | 2 4 | 95 | | -0.465614 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.096617 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.079056 | | 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.101107 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.082497 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | 0.049498 | | 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.053800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.194141 Printed all double excitations greater than 0.048054 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5764 % Double Excitation Contribution : 5.4236 % ||T1||/||T2|| : 4.1759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.469496 | | 2 1 | 2 4 | 95 | | 0.824521 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.063405 | | 2 1 1 1 | 19 25 4 3 | 112 137 | 26768 | 0.048961 | | 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.058590 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.081792 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.082749 | | 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.087993 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.086820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.194501 Printed all double excitations greater than 0.046577 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9332 % Double Excitation Contribution : 5.0668 % ||T1||/||T2|| : 4.3285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 96 | | 0.958033 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.047467 | | 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.070460 | | 2 1 1 1 | 3 28 4 3 | 96 140 | 27340 | 0.047284 | | 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.060698 | | 2 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.092614 | | 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.084824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.194867 Printed all double excitations greater than 0.045019 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no. 95 Start vector guessed from diagonal ... selected element no. 96 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1329706220 3.6183146833 2 0.2182171008 5.9379893705 3 0.2448415749 6.6624781664 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.881228623665535 @@ 2 2 -104.795982144864212 @@ 2 3 -104.769357670699947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3323 % Double Excitation Contribution (+/-): 0.0458 % / 0.6218 % ||T1||/||T2|| : 12.1971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.746016 | | 2 1 | 2 4 | 95 | | -0.592747 | | 2 1 | 4 4 | 97 | | 0.220569 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.029618 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.026550 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.028944 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.029742 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.016850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199331 Printed all double excitations greater than 0.016342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8024 % Double Excitation Contribution (+/-): 0.0449 % / 1.1527 % ||T1||/||T2|| : 9.0829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.642660 | | 2 1 | 2 4 | 95 | | 0.624816 | | 2 1 | 3 4 | 96 | | -0.300665 | | 2 1 | 4 4 | 97 | | -0.284222 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.038336 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.034582 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.043363 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.037843 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.031440 | | 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.026377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198799 Printed all double excitations greater than 0.021887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0829 % Double Excitation Contribution (+/-): 0.0527 % / 0.8644 % ||T1||/||T2|| : 10.3940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 95 | | 0.389165 | | 2 1 | 3 4 | 96 | | 0.888532 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.020149 | | 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.019740 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.019460 | | 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.035573 | | 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.031844 | | 2 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.034955 | | 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.035076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199081 Printed all double excitations greater than 0.019154 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no. 95 Start vector guessed from diagonal ... selected element no. 96 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1544450283 4.2026630046 2 0.2308547415 6.2818770675 3 0.2560456506 6.9673565731 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.859754217338718 @@ 3 2 -104.783344504150577 @@ 3 3 -104.758153595069842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2271 % Double Excitation Contribution : 5.7729 % ||T1||/||T2|| : 4.0401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.847487 | | 3 1 | 2 4 | 95 | | -0.465614 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.096617 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.079056 | | 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.101107 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.082497 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | 0.049498 | | 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.053800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.194141 Printed all double excitations greater than 0.048054 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5764 % Double Excitation Contribution : 5.4236 % ||T1||/||T2|| : 4.1759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.469496 | | 3 1 | 2 4 | 95 | | 0.824521 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.063405 | | 3 1 1 1 | 19 25 4 3 | 112 137 | 26768 | 0.048961 | | 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.058590 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.081792 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.082749 | | 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.087993 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.086820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.194501 Printed all double excitations greater than 0.046577 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9332 % Double Excitation Contribution : 5.0668 % ||T1||/||T2|| : 4.3285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 96 | | 0.958033 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | 0.047467 | | 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.070460 | | 3 1 1 1 | 3 28 4 3 | 96 140 | 27340 | 0.047284 | | 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.060698 | | 3 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.092614 | | 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.084824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.194867 Printed all double excitations greater than 0.045019 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 94 Start vector guessed from diagonal ... selected element no. 95 Start vector guessed from diagonal ... selected element no. 96 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1329706220 3.6183146833 2 0.2182171008 5.9379893705 3 0.2448415749 6.6624781664 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.881228623665521 @@ 3 2 -104.795982144864254 @@ 3 3 -104.769357670699947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3323 % Double Excitation Contribution (+/-): 0.0458 % / 0.6218 % ||T1||/||T2|| : 12.1971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.746016 | | 3 1 | 2 4 | 95 | | -0.592747 | | 3 1 | 4 4 | 97 | | 0.220569 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.029618 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.026550 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.028944 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.029742 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.016850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199331 Printed all double excitations greater than 0.016342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8024 % Double Excitation Contribution (+/-): 0.0449 % / 1.1527 % ||T1||/||T2|| : 9.0829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.642660 | | 3 1 | 2 4 | 95 | | 0.624816 | | 3 1 | 3 4 | 96 | | -0.300665 | | 3 1 | 4 4 | 97 | | -0.284222 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.038336 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.034582 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.043363 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.037843 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.031440 | | 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.026377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198799 Printed all double excitations greater than 0.021887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0829 % Double Excitation Contribution (+/-): 0.0527 % / 0.8644 % ||T1||/||T2|| : 10.3940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 95 | | 0.389165 | | 3 1 | 3 4 | 96 | | 0.888532 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.020149 | | 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.019740 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.019460 | | 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.035573 | | 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.031844 | | 3 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.034955 | | 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.035076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.199081 Printed all double excitations greater than 0.019154 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 74578 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 49 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 0.2520763424 6.8593462041 2 0.4783694021 13.0170935937 3 0.5334184758 14.5150550908 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.762122903216536 @@ 4 2 -104.535829843584864 @@ 4 3 -104.480780769805023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5248 % Double Excitation Contribution : 5.4752 % ||T1||/||T2|| : 4.1550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.959844 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 4 4 | 95 95 | 18519 | 0.052579 | | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.086873 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.075879 | | 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.107457 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.088046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.194448 Printed all double excitations greater than 0.046798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6434 % Double Excitation Contribution : 5.3566 % ||T1||/||T2|| : 4.2034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 4 | 50 | | 0.953109 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 4 4 | 95 95 | 18519 | 0.054146 | | 3 2 1 1 | 4 2 4 4 | 97 95 | 18521 | -0.049534 | | 3 2 1 1 | 2 4 4 4 | 95 97 | 18911 | -0.049534 | | 3 1 2 1 | 7 1 1 3 | 71 113 | 52599 | -0.069415 | | 3 1 2 1 | 9 1 1 3 | 73 113 | 52601 | 0.070066 | | 3 1 2 1 | 10 1 1 3 | 74 113 | 52602 | 0.074521 | | 3 1 2 1 | 13 1 1 3 | 77 113 | 52605 | -0.084085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.194570 Printed all double excitations greater than 0.046289 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7804 % Double Excitation Contribution : 7.2196 % ||T1||/||T2|| : 3.5848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 3 4 | 51 | | -0.956620 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 3 1 4 4 | 96 94 | 18324 | 0.056663 | | 3 2 1 1 | 3 2 4 4 | 96 95 | 18520 | -0.068885 | | 3 2 1 1 | 1 3 4 4 | 94 96 | 18714 | 0.056663 | | 3 2 1 1 | 2 3 4 4 | 95 96 | 18715 | -0.068885 | | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | 0.083676 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | -0.068055 | | 2 1 3 1 | 13 3 1 3 | 108 115 | 52888 | -0.082671 | | 2 1 3 1 | 16 3 1 3 | 111 115 | 52891 | 0.075264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.192645 Printed all double excitations greater than 0.053739 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 149030 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 49 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 0.2510031694 6.8301436796 2 0.4762553903 12.9595684080 3 0.5339957701 14.5307640665 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.763196076278263 @@ 4 2 -104.537943855328407 @@ 4 3 -104.480203475552003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1159 % Double Excitation Contribution (+/-): 0.0480 % / 0.8361 % ||T1||/||T2|| : 10.5881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.978964 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.038546 | | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.034091 | | 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.041114 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.040767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.199114 Printed all double excitations greater than 0.018805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1194 % Double Excitation Contribution (+/-): 0.0549 % / 0.8257 % ||T1||/||T2|| : 10.6096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 4 | 50 | | 0.966268 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | 0.020875 | | 3 1 2 1 | 7 1 1 3 | 71 113 | (-) 52599 | 0.033457 | | 3 1 2 1 | 9 1 1 3 | 73 113 | (-) 52601 | -0.031146 | | 3 1 2 1 | 10 1 1 3 | 74 113 | (-) 52602 | -0.033310 | | 3 1 2 1 | 13 1 1 3 | 77 113 | (-) 52605 | 0.032636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.199117 Printed all double excitations greater than 0.018768 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1423 % Double Excitation Contribution (+/-): 0.0442 % / 0.8135 % ||T1||/||T2|| : 10.7514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 3 4 | 51 | | -0.981498 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | -0.023842 | | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | 0.019192 | | 2 1 3 1 | 10 3 1 3 | 105 115 | (-) 52885 | -0.027654 | | 2 1 3 1 | 12 3 1 3 | 107 115 | (-) 52887 | 0.024131 | | 2 1 3 1 | 13 3 1 3 | 108 115 | (-) 52888 | 0.036144 | | 2 1 3 1 | 16 3 1 3 | 111 115 | (-) 52891 | -0.034111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199140 Printed all double excitations greater than 0.018522 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 286 Number of t2 amplitudes : 87654 Total number of amplitudes in ccsd : 87940 Iter. 1: Coupled cluster RSTAR energy : -105.0141992456449742 Iter. 1: Coupled cluster CCSD energy : -105.0200626373425052 Iter. 2: Coupled cluster CCSD energy : -105.0244477149664988 Iter. 3: Coupled cluster CCSD energy : -105.0248305823227781 Iter. 4: Coupled cluster CCSD energy : -105.0246408822010693 Iter. 5: Coupled cluster CCSD energy : -105.0245897304162099 Iter. 6: Coupled cluster CCSD energy : -105.0246045039577041 Iter. 7: Coupled cluster CCSD energy : -105.0245888113189068 Iter. 8: Coupled cluster CCSD energy : -105.0245861094268349 Iter. 9: Coupled cluster CCSD energy : -105.0245865668364615 Iter. 10: Coupled cluster CCSD energy : -105.0245859648294413 Iter. 11: Coupled cluster CCSD energy : -105.0245858081655115 Iter. 12: Coupled cluster CCSD energy : -105.0245857078342482 Iter. 13: Coupled cluster CCSD energy : -105.0245856879795383 Iter. 14: Coupled cluster CCSD energy : -105.0245856589750275 Iter. 15: Coupled cluster CCSD energy : -105.0245856550657066 CCSD energy converged to within 0.10D-07 is -105.024585655066 Final 2-norm of the CC vector function: 9.82248161D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.6513549174 Total RSTAR energy: -105.0141992456 Total CCSD energy: -105.0245856551 +--------------------------------------------+ ! 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: 87940 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 0.1398657189 3.8059398159 2 0.1763195489 4.7978989885 3 0.1935849769 5.2677151849 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.884719936125279 @@ 1 2 -104.848266106177917 @@ 1 3 -104.831000678120759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0147 % Double Excitation Contribution : 8.9853 % ||T1||/||T2|| : 3.1827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.838194 | | 1 1 | 2 4 | 170 | | 0.209674 | | 1 1 | 3 4 | 171 | | -0.387316 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.104137 | | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.149768 | | 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.111138 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.132466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.190803 Printed all double excitations greater than 0.059951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6446 % Double Excitation Contribution : 7.3554 % ||T1||/||T2|| : 3.5490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | -0.243926 | | 1 1 | 2 4 | 170 | | 0.538068 | | 1 1 | 4 4 | 172 | | 0.606036 | | 1 1 | 6 4 | 174 | | 0.202217 | | 1 1 | 7 4 | 175 | | -0.230076 | | 1 1 | 8 4 | 176 | | 0.294445 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.071981 | | 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | -0.092858 | | 1 1 1 1 | 4 2 4 4 | 172 170 | 14876 | 0.084918 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.062580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.192504 Printed all double excitations greater than 0.054242 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.2677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2966 % Double Excitation Contribution : 9.7034 % ||T1||/||T2|| : 3.0505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.718140 | | 1 1 | 4 4 | 172 | | -0.285733 | | 1 1 | 6 4 | 174 | | -0.371366 | | 1 1 | 7 4 | 175 | | 0.222608 | | 1 1 | 8 4 | 176 | | -0.252667 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.091319 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.067036 | | 1 1 1 1 | 4 2 4 4 | 172 170 | 14876 | 0.142669 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.139905 | | 1 1 1 1 | 8 2 4 4 | 176 170 | 15570 | 0.071191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.190049 Printed all double excitations greater than 0.062301 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 175594 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 0.1011760309 2.7531398498 2 0.1250324335 3.4023055862 3 0.1929110835 5.2493776107 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.923409624160456 @@ 1 2 -104.899553221582821 @@ 1 3 -104.831674571595286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4630 % Double Excitation Contribution (+/-): 0.0843 % / 0.4527 % ||T1||/||T2|| : 13.6094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.502023 | | 1 1 | 2 4 | 170 | | -0.229460 | | 1 1 | 3 4 | 171 | | -0.298776 | | 1 1 | 4 4 | 172 | | -0.557600 | | 1 1 | 7 4 | 175 | | 0.425587 | | 1 1 | 8 4 | 176 | | -0.267476 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.020746 | | 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.016621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.199462 Printed all double excitations greater than 0.014656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.4023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4510 % Double Excitation Contribution (+/-): 0.0629 % / 1.4861 % ||T1||/||T2|| : 7.9724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.669186 | | 1 1 | 2 4 | 170 | | 0.333918 | | 1 1 | 3 4 | 171 | | -0.438712 | | 1 1 | 4 4 | 172 | | 0.341241 | | 1 1 | 8 4 | 176 | | 0.302456 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.034797 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.061482 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.049975 | | 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.038303 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.026445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198445 Printed all double excitations greater than 0.024892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.2494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8310 % Double Excitation Contribution (+/-): 0.0392 % / 2.1298 % ||T1||/||T2|| : 6.7160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | -0.223801 | | 1 1 | 2 4 | 170 | | 0.801636 | | 1 1 | 4 4 | 172 | | -0.211774 | | 1 1 | 6 4 | 174 | | -0.378127 | | 1 1 | 8 4 | 176 | | -0.204861 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.035980 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.038650 | | 1 1 1 1 | 4 2 4 4 | 172 170 | (-) 14876 | 0.074905 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.069318 | | 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | 0.032035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.197819 Printed all double excitations greater than 0.029455 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 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 0.1490230659 4.0551239028 2 0.2267498107 6.1701762181 3 0.2500865436 6.8052010237 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.875562589148984 @@ 2 2 -104.797835844379094 @@ 2 3 -104.774499111465133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4019 % Double Excitation Contribution : 10.5981 % ||T1||/||T2|| : 2.9044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.820834 | | 2 1 | 2 4 | 95 | | -0.460021 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.101337 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.091955 | | 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.148488 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.141106 | | 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.086576 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.078478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.189105 Printed all double excitations greater than 0.065110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3614 % Double Excitation Contribution : 9.6386 % ||T1||/||T2|| : 3.0619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.468198 | | 2 1 | 2 4 | 95 | | 0.803409 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.085184 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.080464 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.091827 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.093908 | | 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.135404 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.136863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.190117 Printed all double excitations greater than 0.062092 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6776 % Double Excitation Contribution : 10.3224 % ||T1||/||T2|| : 2.9475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 96 | | 0.933692 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.082464 | | 2 1 1 1 | 3 28 4 3 | 96 140 | 27340 | 0.071468 | | 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.072036 | | 2 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.163010 | | 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.151338 | | 2 1 1 1 | 9 28 4 3 | 102 140 | 27346 | 0.072524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.189397 Printed all double excitations greater than 0.064257 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 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 0.1297155501 3.5297396705 2 0.2145246103 5.8375115929 3 0.2393764586 6.5137647865 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.894870105013752 @@ 2 2 -104.810061044783140 @@ 2 3 -104.785209196440221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5145 % Double Excitation Contribution (+/-): 0.0353 % / 1.4502 % ||T1||/||T2|| : 8.1434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.748428 | | 2 1 | 2 4 | 95 | | -0.586643 | | 2 1 | 4 4 | 97 | | 0.213228 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.037568 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.035393 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.050302 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.052024 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.024466 | | 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.026168 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.030098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198509 Printed all double excitations greater than 0.024377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7766 % Double Excitation Contribution (+/-): 0.0272 % / 2.1962 % ||T1||/||T2|| : 6.6315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.622294 | | 2 1 | 2 4 | 95 | | 0.634475 | | 2 1 | 3 4 | 96 | | -0.300776 | | 2 1 | 4 4 | 97 | | -0.289812 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.038151 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.037131 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.065662 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.064864 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.034359 | | 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.037883 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.036036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.197764 Printed all double excitations greater than 0.029822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9102 % Double Excitation Contribution (+/-): 0.0371 % / 2.0527 % ||T1||/||T2|| : 6.8448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 95 | | 0.379244 | | 2 1 | 3 4 | 96 | | 0.888166 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.028960 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.029497 | | 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.049844 | | 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.046410 | | 2 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.064491 | | 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.065283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.197899 Printed all double excitations greater than 0.028912 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 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 0.1490230659 4.0551239028 2 0.2267498107 6.1701762181 3 0.2500865436 6.8052010237 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.875562589148984 @@ 3 2 -104.797835844378767 @@ 3 3 -104.774499111465047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4019 % Double Excitation Contribution : 10.5981 % ||T1||/||T2|| : 2.9044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.820834 | | 3 1 | 2 4 | 95 | | -0.460021 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.101337 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.091955 | | 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.148488 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.141106 | | 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.086576 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.078478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.189105 Printed all double excitations greater than 0.065110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3614 % Double Excitation Contribution : 9.6386 % ||T1||/||T2|| : 3.0619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.468198 | | 3 1 | 2 4 | 95 | | 0.803409 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.085184 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.080464 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.091827 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.093908 | | 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.135404 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.136863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.190117 Printed all double excitations greater than 0.062092 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6776 % Double Excitation Contribution : 10.3224 % ||T1||/||T2|| : 2.9475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 96 | | 0.933692 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.082464 | | 3 1 1 1 | 3 28 4 3 | 96 140 | 27340 | 0.071468 | | 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.072036 | | 3 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.163010 | | 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.151338 | | 3 1 1 1 | 9 28 4 3 | 102 140 | 27346 | 0.072524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.189397 Printed all double excitations greater than 0.064257 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 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 0.1297155501 3.5297396705 2 0.2145246103 5.8375115929 3 0.2393764586 6.5137647865 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.894870105013752 @@ 3 2 -104.810061044782998 @@ 3 3 -104.785209196439979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5145 % Double Excitation Contribution (+/-): 0.0353 % / 1.4502 % ||T1||/||T2|| : 8.1434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.748428 | | 3 1 | 2 4 | 95 | | -0.586643 | | 3 1 | 4 4 | 97 | | 0.213228 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.037568 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.035393 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.050302 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.052024 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | -0.024466 | | 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.026168 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.030098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198509 Printed all double excitations greater than 0.024377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7766 % Double Excitation Contribution (+/-): 0.0272 % / 2.1962 % ||T1||/||T2|| : 6.6315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.622294 | | 3 1 | 2 4 | 95 | | 0.634475 | | 3 1 | 3 4 | 96 | | -0.300776 | | 3 1 | 4 4 | 97 | | -0.289812 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.038151 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.037131 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.065662 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.064864 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.034359 | | 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.037883 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.036036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.197764 Printed all double excitations greater than 0.029822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9102 % Double Excitation Contribution (+/-): 0.0371 % / 2.0527 % ||T1||/||T2|| : 6.8448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 95 | | 0.379244 | | 3 1 | 3 4 | 96 | | 0.888166 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.028960 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.029497 | | 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.049844 | | 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.046410 | | 3 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.064491 | | 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.065283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.197899 Printed all double excitations greater than 0.028912 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 74578 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 0.2458452733 6.6897901870 2 0.4308515829 11.7240679607 3 0.4780232604 13.0076746002 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.778740381802450 @@ 4 2 -104.593734072130502 @@ 4 3 -104.546562394659759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5686 % Double Excitation Contribution : 10.4314 % ||T1||/||T2|| : 2.9303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.933443 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.105271 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.097117 | | 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.155029 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.149881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.189281 Printed all double excitations greater than 0.064595 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.3505 % Double Excitation Contribution : 86.6495 % ||T1||/||T2|| : 0.3925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 4 | 50 | | -0.312049 | | 4 1 | 3 4 | 51 | | 0.164866 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 94 94 | 18322 | -0.294117 | | 3 2 1 1 | 2 1 4 4 | 95 94 | 18323 | 0.327638 | | 3 2 1 1 | 4 1 4 4 | 97 94 | 18325 | -0.190304 | | 3 2 1 1 | 1 2 4 4 | 94 95 | 18518 | 0.327639 | | 3 2 1 1 | 2 2 4 4 | 95 95 | 18519 | -0.340258 | | 3 2 1 1 | 1 4 4 4 | 94 97 | 18910 | -0.190304 | | 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.252651 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.193147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8456 Printed all single excitations greater than 0.073077 Printed all double excitations greater than 0.186171 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.1946 % Double Excitation Contribution : 21.8054 % ||T1||/||T2|| : 1.8937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 4 | 50 | | 0.870254 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 94 94 | 18322 | -0.195205 | | 3 2 1 1 | 2 1 4 4 | 95 94 | 18323 | 0.157592 | | 3 2 1 1 | 1 2 4 4 | 94 95 | 18518 | 0.157593 | | 3 1 2 1 | 7 1 1 3 | 71 113 | 52599 | -0.110525 | | 3 1 2 1 | 9 1 1 3 | 73 113 | 52601 | 0.104073 | | 3 1 2 1 | 10 1 1 3 | 74 113 | 52602 | 0.137195 | | 3 1 2 1 | 13 1 1 3 | 77 113 | 52605 | -0.136568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.176855 Printed all double excitations greater than 0.093392 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 149030 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 0.2445401169 6.6542750744 2 0.4341294330 11.8132627970 3 0.4679602512 12.7338461909 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.780045538212462 @@ 4 2 -104.590456222109154 @@ 4 3 -104.556625403847633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8078 % Double Excitation Contribution (+/-): 0.0324 % / 2.1598 % ||T1||/||T2|| : 6.6795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.972919 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.052634 | | 4 1 1 1 | 6 55 3 2 | 38 111 | (-) 52314 | -0.029632 | | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.048682 | | 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.075223 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.075305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197796 Printed all double excitations greater than 0.029612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0485 % Double Excitation Contribution (+/-): 0.1140 % / 99.8375 % ||T1||/||T2|| : 0.0220 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 | 96 | | -0.010383 | | 2 3 | 2 1 | 97 | | 0.010017 | | 2 3 | 4 1 | 99 | | -0.004599 | | 3 2 | 1 1 | 65 | | 0.010381 | | 3 2 | 2 1 | 66 | | -0.010022 | | 3 2 | 4 1 | 68 | | 0.004602 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 94 94 | (-) 18322 | -0.363402 | | 3 2 1 1 | 2 1 4 4 | 95 94 | (-) 18323 | 0.393499 | | 3 2 1 1 | 4 1 4 4 | 97 94 | (-) 18325 | -0.224063 | | 3 2 1 1 | 1 2 4 4 | 94 95 | (-) 18518 | 0.393489 | | 3 2 1 1 | 2 2 4 4 | 95 95 | (-) 18519 | -0.389968 | | 3 2 1 1 | 1 4 4 4 | 94 97 | (-) 18910 | -0.224069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8335 Printed all single excitations greater than 0.004405 Printed all double excitations greater than 0.199951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1902 % Double Excitation Contribution (+/-): 0.0483 % / 3.7616 % ||T1||/||T2|| : 5.0247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 4 | 50 | | 0.962169 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | 0.089343 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.075357 | | 4 1 1 1 | 12 55 3 2 | 44 111 | (-) 52320 | 0.069471 | | 3 1 2 1 | 7 1 1 3 | 71 113 | (-) 52599 | 0.048059 | | 3 1 2 1 | 9 1 1 3 | 73 113 | (-) 52601 | -0.047315 | | 3 1 2 1 | 10 1 1 3 | 74 113 | (-) 52602 | -0.047461 | | 3 1 2 1 | 13 1 1 3 | 77 113 | (-) 52605 | 0.051976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196153 Printed all double excitations greater than 0.039038 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 286 Number of t2 amplitudes : 87654 Total number of amplitudes in ccsd : 87940 Iter. 1: Coupled cluster RSTAR energy : -105.0245856550657066 Iter. 1: Coupled cluster CC3 energy : -105.0332846136653302 Iter. 2: Coupled cluster CC3 energy : -105.0331507812446574 Iter. 3: Coupled cluster CC3 energy : -105.0337266438229591 Iter. 4: Coupled cluster CC3 energy : -105.0337365550939239 Iter. 5: Coupled cluster CC3 energy : -105.0337028926367680 Iter. 6: Coupled cluster CC3 energy : -105.0336998532531396 Iter. 7: Coupled cluster CC3 energy : -105.0337013984251513 Iter. 8: Coupled cluster CC3 energy : -105.0336999203369146 Iter. 9: Coupled cluster CC3 energy : -105.0337001181569718 Iter. 10: Coupled cluster CC3 energy : -105.0336994828308121 Iter. 11: Coupled cluster CC3 energy : -105.0336993501686891 Iter. 12: Coupled cluster CC3 energy : -105.0336993176106972 Iter. 13: Coupled cluster CC3 energy : -105.0336992936153422 Iter. 14: Coupled cluster CC3 energy : -105.0336992853757323 CC3 energy converged to within 0.10D-07 is -105.033699285376 Final 2-norm of the CC vector function: 1.29079588D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -104.6513549174 Total RSTAR energy: -105.0245856551 Total CC3 energy: -105.0336992854 +--------------------------------------------+ ! 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: 87940 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= 0.193585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1333988784 3.6299681322 2 0.1723098816 4.6887903906 3 0.1870798997 5.0907030297 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.900300407017156 @@ 1 2 -104.861389403803841 @@ 1 3 -104.846619385638064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6264 % Double Excitation Contribution : 12.3736 % ||T1||/||T2|| : 2.6612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.825209 | | 1 1 | 2 4 | 170 | | 0.202751 | | 1 1 | 3 4 | 171 | | -0.377062 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.118100 | | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.168268 | | 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.139257 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.162632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.187218 Printed all double excitations greater than 0.070352 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5053 % Double Excitation Contribution : 10.4947 % ||T1||/||T2|| : 2.9204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | -0.193057 | | 1 1 | 2 4 | 170 | | 0.645801 | | 1 1 | 4 4 | 172 | | 0.552249 | | 1 1 | 8 4 | 176 | | 0.239797 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.095771 | | 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | -0.102218 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.070046 | | 1 1 1 1 | 4 2 4 4 | 172 170 | 14876 | 0.130683 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.104949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9324 Printed all single excitations greater than 0.189214 Printed all double excitations greater than 0.064791 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.0907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8837 % Double Excitation Contribution : 13.1163 % ||T1||/||T2|| : 2.5737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.553096 | | 1 1 | 4 4 | 172 | | -0.415698 | | 1 1 | 6 4 | 174 | | -0.414480 | | 1 1 | 7 4 | 175 | | 0.260030 | | 1 1 | 8 4 | 176 | | -0.308936 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.082519 | | 1 1 1 1 | 4 2 4 4 | 172 170 | 14876 | 0.148797 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.151442 | | 1 1 1 1 | 8 2 4 4 | 176 170 | 15570 | 0.098628 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.075225 | | 1 1 1 1 | 6 4 4 4 | 174 172 | 15223 | -0.076542 | | 1 1 1 1 | 7 6 4 4 | 175 174 | 15399 | 0.082337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.186423 Printed all double excitations greater than 0.072433 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= 0.187080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133409 3.630235 2 0.172320 4.689060 3 0.187091 5.090994 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -104.846608710162755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6266 % Double Excitation Contribution : 12.3734 % ||T1||/||T2|| : 2.6612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.825209 | | 1 1 | 2 4 | 170 | | 0.202750 | | 1 1 | 3 4 | 171 | | -0.377064 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.118100 | | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.168269 | | 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.139255 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.162631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.187218 Printed all double excitations greater than 0.070352 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5056 % Double Excitation Contribution : 10.4944 % ||T1||/||T2|| : 2.9204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | -0.193108 | | 1 1 | 2 4 | 170 | | 0.645712 | | 1 1 | 4 4 | 172 | | 0.552296 | | 1 1 | 8 4 | 176 | | 0.239831 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.095762 | | 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | -0.102231 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.070038 | | 1 1 1 1 | 4 2 4 4 | 172 170 | 14876 | 0.130660 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.104925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9324 Printed all single excitations greater than 0.189215 Printed all double excitations greater than 0.064790 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.0910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8824 % Double Excitation Contribution : 13.1176 % ||T1||/||T2|| : 2.5736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 170 | | 0.553244 | | 1 1 | 4 4 | 172 | | -0.415582 | | 1 1 | 6 4 | 174 | | -0.414455 | | 1 1 | 7 4 | 175 | | 0.259994 | | 1 1 | 8 4 | 176 | | -0.308885 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.082538 | | 1 1 1 1 | 4 2 4 4 | 172 170 | 14876 | 0.148828 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.151467 | | 1 1 1 1 | 8 2 4 4 | 176 170 | 15570 | 0.098636 | | 1 1 1 1 | 13 2 4 4 | 181 170 | 16460 | -0.075233 | | 1 1 1 1 | 6 4 4 4 | 174 172 | 15223 | -0.076540 | | 1 1 1 1 | 7 6 4 4 | 175 174 | 15399 | 0.082334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.186422 Printed all double excitations greater than 0.072436 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= 0.172320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133440 3.631078 2 0.172346 4.689786 Converged root to diff. -0.000027 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -104.861352820662106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6403 % Double Excitation Contribution : 12.3597 % ||T1||/||T2|| : 2.6629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.825266 | | 1 1 | 2 4 | 170 | | 0.202787 | | 1 1 | 3 4 | 171 | | -0.377098 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.118010 | | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.168145 | | 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.139197 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.162546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.187233 Printed all double excitations greater than 0.070313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5138 % Double Excitation Contribution : 10.4862 % ||T1||/||T2|| : 2.9217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | -0.193322 | | 1 1 | 2 4 | 170 | | 0.645700 | | 1 1 | 4 4 | 172 | | 0.552301 | | 1 1 | 8 4 | 176 | | 0.239846 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | 14534 | -0.095713 | | 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | -0.102209 | | 1 1 1 1 | 3 2 4 4 | 171 170 | 14705 | 0.069994 | | 1 1 1 1 | 4 2 4 4 | 172 170 | 14876 | 0.130611 | | 1 1 1 1 | 7 2 4 4 | 175 170 | 15395 | -0.104875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9324 Printed all single excitations greater than 0.189223 Printed all double excitations greater than 0.064765 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.133440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.133512 3.633048 Converged root to diff. -0.000072 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -104.900187232789392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6743 % Double Excitation Contribution : 12.3257 % ||T1||/||T2|| : 2.6670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.825447 | | 1 1 | 2 4 | 170 | | 0.202810 | | 1 1 | 3 4 | 171 | | -0.377142 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 169 169 | 14365 | -0.117856 | | 1 1 1 1 | 3 1 4 4 | 171 169 | 14704 | 0.167887 | | 1 1 1 1 | 4 1 4 4 | 172 169 | 14875 | 0.139019 | | 1 1 1 1 | 7 1 4 4 | 175 169 | 15394 | -0.162276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.187269 Printed all double excitations greater than 0.070216 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 175594 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= 0.192911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1024008529 2.7864689510 2 0.1211420081 3.2964417261 3 0.1864956007 5.0748034432 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -104.931298432500981 @@ 1 2 -104.912557277285629 @@ 1 3 -104.847203684710095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3590 % Double Excitation Contribution (+/-): 0.0924 % / 0.5486 % ||T1||/||T2|| : 12.4502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.507911 | | 1 1 | 2 4 | 170 | | -0.239234 | | 1 1 | 3 4 | 171 | | -0.291257 | | 1 1 | 4 4 | 172 | | -0.558060 | | 1 1 | 7 4 | 175 | | 0.418921 | | 1 1 | 8 4 | 176 | | -0.266215 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.024533 | | 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.019121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.199358 Printed all double excitations greater than 0.016012 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.2964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6909 % Double Excitation Contribution (+/-): 0.0712 % / 2.2379 % ||T1||/||T2|| : 6.5043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.632466 | | 1 1 | 2 4 | 170 | | 0.361295 | | 1 1 | 3 4 | 171 | | -0.408052 | | 1 1 | 4 4 | 172 | | 0.380372 | | 1 1 | 8 4 | 176 | | 0.316010 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.042477 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.075570 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.061005 | | 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.047456 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.032704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197677 Printed all double excitations greater than 0.030392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.0748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7305 % Double Excitation Contribution (+/-): 0.0423 % / 3.2272 % ||T1||/||T2|| : 5.4393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | -0.210999 | | 1 1 | 2 4 | 170 | | 0.796141 | | 1 1 | 4 4 | 172 | | -0.230637 | | 1 1 | 6 4 | 174 | | -0.367766 | | 1 1 | 8 4 | 176 | | -0.211522 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.041077 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.043081 | | 1 1 1 1 | 4 2 4 4 | 172 170 | (-) 14876 | 0.093363 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.087255 | | 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | 0.048122 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.036878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.196703 Printed all double excitations greater than 0.036163 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= 0.186496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.102403 2.786522 2 0.121146 3.296539 3 0.186501 5.074944 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -104.847198527637147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3590 % Double Excitation Contribution (+/-): 0.0924 % / 0.5486 % ||T1||/||T2|| : 12.4501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.507947 | | 1 1 | 2 4 | 170 | | -0.239213 | | 1 1 | 3 4 | 171 | | -0.291280 | | 1 1 | 4 4 | 172 | | -0.558040 | | 1 1 | 7 4 | 175 | | 0.418914 | | 1 1 | 8 4 | 176 | | -0.266198 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.024536 | | 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.019120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.199358 Printed all double excitations greater than 0.016013 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.2965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6909 % Double Excitation Contribution (+/-): 0.0712 % / 2.2379 % ||T1||/||T2|| : 6.5043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.632500 | | 1 1 | 2 4 | 170 | | 0.361277 | | 1 1 | 3 4 | 171 | | -0.408071 | | 1 1 | 4 4 | 172 | | 0.380337 | | 1 1 | 8 4 | 176 | | 0.315994 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.042477 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.075572 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.061007 | | 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.047456 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.032704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.197677 Printed all double excitations greater than 0.030392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.0749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7305 % Double Excitation Contribution (+/-): 0.0423 % / 3.2272 % ||T1||/||T2|| : 5.4393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | -0.211001 | | 1 1 | 2 4 | 170 | | 0.796139 | | 1 1 | 4 4 | 172 | | -0.230639 | | 1 1 | 6 4 | 174 | | -0.367766 | | 1 1 | 8 4 | 176 | | -0.211524 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.041077 | | 1 1 1 1 | 3 2 4 4 | 171 170 | (-) 14705 | 0.043081 | | 1 1 1 1 | 4 2 4 4 | 172 170 | (-) 14876 | 0.093363 | | 1 1 1 1 | 7 2 4 4 | 175 170 | (-) 15395 | -0.087254 | | 1 1 1 1 | 8 2 4 4 | 176 170 | (-) 15570 | 0.048122 | | 1 1 1 1 | 13 2 4 4 | 181 170 | (-) 16460 | -0.036878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.196703 Printed all double excitations greater than 0.036163 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= 0.121146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.102438 2.787490 2 0.121246 3.299262 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= 0.121246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.102438 2.787489 2 0.121246 3.299261 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -104.912453674103929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3600 % Double Excitation Contribution (+/-): 0.0922 % / 0.5478 % ||T1||/||T2|| : 12.4598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.508352 | | 1 1 | 2 4 | 170 | | -0.239003 | | 1 1 | 3 4 | 171 | | -0.291542 | | 1 1 | 4 4 | 172 | | -0.557811 | | 1 1 | 7 4 | 175 | | 0.418832 | | 1 1 | 8 4 | 176 | | -0.265991 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.024549 | | 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.019076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.199359 Printed all double excitations greater than 0.016000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.2993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7031 % Double Excitation Contribution (+/-): 0.0711 % / 2.2258 % ||T1||/||T2|| : 6.5220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.633036 | | 1 1 | 2 4 | 170 | | 0.361059 | | 1 1 | 3 4 | 171 | | -0.408383 | | 1 1 | 4 4 | 172 | | 0.379863 | | 1 1 | 8 4 | 176 | | 0.315768 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 170 169 | (-) 14534 | 0.042375 | | 1 1 1 1 | 4 1 4 4 | 172 169 | (-) 14875 | 0.075370 | | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.060850 | | 1 1 1 1 | 4 3 4 4 | 172 171 | (-) 14877 | -0.047303 | | 1 1 1 1 | 7 3 4 4 | 175 171 | (-) 15396 | 0.032606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197690 Printed all double excitations greater than 0.030311 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.102438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.102444 2.787642 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -104.931255331421198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3600 % Double Excitation Contribution (+/-): 0.0922 % / 0.5478 % ||T1||/||T2|| : 12.4598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 169 | | 0.508352 | | 1 1 | 2 4 | 170 | | -0.239003 | | 1 1 | 3 4 | 171 | | -0.291542 | | 1 1 | 4 4 | 172 | | -0.557811 | | 1 1 | 7 4 | 175 | | 0.418832 | | 1 1 | 8 4 | 176 | | -0.265991 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 1 4 4 | 175 169 | (-) 15394 | -0.024549 | | 1 1 1 1 | 7 4 4 4 | 175 172 | (-) 15397 | 0.019076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.199359 Printed all double excitations greater than 0.016000 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 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= 0.250087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1411093390 3.8397804389 2 0.2195560795 5.9744248350 3 0.2418786537 6.5818529772 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.892589946385939 @@ 2 2 -104.814143205871034 @@ 2 3 -104.791820631704198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2962 % Double Excitation Contribution : 14.7038 % ||T1||/||T2|| : 2.4085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.800378 | | 2 1 | 2 4 | 95 | | -0.450472 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.113174 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.100900 | | 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.177927 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.171030 | | 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.103865 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.095451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.184712 Printed all double excitations greater than 0.076691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4138 % Double Excitation Contribution : 13.5862 % ||T1||/||T2|| : 2.5220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.459214 | | 2 1 | 2 4 | 95 | | 0.786666 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.102556 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.098989 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.103976 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.102769 | | 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.165094 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.165760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.185918 Printed all double excitations greater than 0.073719 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2865 % Double Excitation Contribution : 14.7135 % ||T1||/||T2|| : 2.4076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 96 | | 0.909574 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.094181 | | 2 1 1 1 | 3 28 4 3 | 96 140 | 27340 | 0.083584 | | 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.080113 | | 2 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.197694 | | 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.185047 | | 2 1 1 1 | 9 28 4 3 | 102 140 | 27346 | 0.103674 | | 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | -0.079059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.184701 Printed all double excitations greater than 0.076716 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= 0.241879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141127 3.840255 2 0.219571 5.974819 3 0.241895 6.582298 Converged root to diff. -0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -104.791804281122609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3012 % Double Excitation Contribution : 14.6988 % ||T1||/||T2|| : 2.4090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.800406 | | 2 1 | 2 4 | 95 | | -0.450480 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.113148 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.100882 | | 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.177895 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.171006 | | 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.103850 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.095434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.184717 Printed all double excitations greater than 0.076678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4139 % Double Excitation Contribution : 13.5861 % ||T1||/||T2|| : 2.5220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.459202 | | 2 1 | 2 4 | 95 | | 0.786672 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.102558 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.098989 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.103977 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.102771 | | 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.165092 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.165759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.185918 Printed all double excitations greater than 0.073719 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2862 % Double Excitation Contribution : 14.7138 % ||T1||/||T2|| : 2.4076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 4 | 96 | | 0.909575 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.094181 | | 2 1 1 1 | 3 28 4 3 | 96 140 | 27340 | 0.083585 | | 2 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.080113 | | 2 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.197697 | | 2 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.185048 | | 2 1 1 1 | 9 28 4 3 | 102 140 | 27346 | 0.103676 | | 2 1 1 1 | 14 28 4 3 | 107 140 | 27351 | -0.079059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.184701 Printed all double excitations greater than 0.076717 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= 0.219571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141175 3.841556 2 0.219616 5.976044 Converged root to diff. -0.000045 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -104.814083684849493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3194 % Double Excitation Contribution : 14.6806 % ||T1||/||T2|| : 2.4107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.800505 | | 2 1 | 2 4 | 95 | | -0.450508 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.113051 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.100800 | | 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.177797 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.170902 | | 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.103791 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.095369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.184737 Printed all double excitations greater than 0.076631 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 : 86.4398 % Double Excitation Contribution : 13.5602 % ||T1||/||T2|| : 2.5248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.459265 | | 2 1 | 2 4 | 95 | | 0.786801 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.102453 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.098874 | | 2 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.103865 | | 2 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.102662 | | 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.164957 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.165589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.185946 Printed all double excitations greater than 0.073648 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.141175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141341 3.846077 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.141341 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141340 3.846069 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 -104.892358856975093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3960 % Double Excitation Contribution : 14.6040 % ||T1||/||T2|| : 2.4181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.800911 | | 2 1 | 2 4 | 95 | | -0.450644 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.112818 | | 2 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.100587 | | 2 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.177354 | | 2 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.170374 | | 2 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.103518 | | 2 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.095064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.184820 Printed all double excitations greater than 0.076430 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 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= 0.239376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1260443095 3.4298401336 2 0.2086660282 5.6780914639 3 0.2339969462 6.3673808083 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -104.907654975863025 @@ 2 2 -104.825033257211516 @@ 2 3 -104.799702339127919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8056 % Double Excitation Contribution (+/-): 0.0372 % / 2.1572 % ||T1||/||T2|| : 6.6761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.757990 | | 2 1 | 2 4 | 95 | | -0.573603 | | 2 1 | 4 4 | 97 | | 0.202073 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.044687 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.041146 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.064414 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.066057 | | 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.033621 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.037265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197793 Printed all double excitations greater than 0.029627 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7965 % Double Excitation Contribution (+/-): 0.0283 % / 3.1752 % ||T1||/||T2|| : 5.4969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.588775 | | 2 1 | 2 4 | 95 | | 0.667220 | | 2 1 | 3 4 | 96 | | -0.282455 | | 2 1 | 4 4 | 97 | | -0.290026 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.042188 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.039932 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.080274 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.079451 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.041142 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.040840 | | 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.047414 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.046069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.196770 Printed all double excitations greater than 0.035797 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9624 % Double Excitation Contribution (+/-): 0.0394 % / 2.9982 % ||T1||/||T2|| : 5.6499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 95 | | 0.358844 | | 2 1 | 3 4 | 96 | | 0.894007 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.058449 | | 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.053121 | | 2 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.081992 | | 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.082511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196939 Printed all double excitations greater than 0.034857 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= 0.233997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126047 3.429917 2 0.208670 5.678188 3 0.234000 6.367463 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 -104.799699315887494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8056 % Double Excitation Contribution (+/-): 0.0372 % / 2.1572 % ||T1||/||T2|| : 6.6761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.757986 | | 2 1 | 2 4 | 95 | | -0.573608 | | 2 1 | 4 4 | 97 | | 0.202075 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.044687 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.041145 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.064414 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.066057 | | 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.033622 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.037266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197793 Printed all double excitations greater than 0.029627 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7965 % Double Excitation Contribution (+/-): 0.0283 % / 3.1752 % ||T1||/||T2|| : 5.4969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.588785 | | 2 1 | 2 4 | 95 | | 0.667208 | | 2 1 | 3 4 | 96 | | -0.282465 | | 2 1 | 4 4 | 97 | | -0.290024 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.042188 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.039932 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.080274 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.079451 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.041142 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.040839 | | 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.047413 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.046068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.196770 Printed all double excitations greater than 0.035797 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9624 % Double Excitation Contribution (+/-): 0.0394 % / 2.9982 % ||T1||/||T2|| : 5.6498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 4 | 95 | | 0.358847 | | 2 1 | 3 4 | 96 | | 0.894005 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.058449 | | 2 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.053120 | | 2 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.081992 | | 2 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.082511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196939 Printed all double excitations greater than 0.034857 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= 0.208670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126063 3.430350 2 0.208710 5.679289 Converged root to diff. -0.000040 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -104.824989252654760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8064 % Double Excitation Contribution (+/-): 0.0372 % / 2.1564 % ||T1||/||T2|| : 6.6773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.757915 | | 2 1 | 2 4 | 95 | | -0.573682 | | 2 1 | 4 4 | 97 | | 0.202117 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.044667 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.041128 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.064382 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.066029 | | 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.033638 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.037281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197794 Printed all double excitations greater than 0.029622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8008 % Double Excitation Contribution (+/-): 0.0283 % / 3.1709 % ||T1||/||T2|| : 5.5007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.588933 | | 2 1 | 2 4 | 95 | | 0.667141 | | 2 1 | 3 4 | 96 | | -0.282450 | | 2 1 | 4 4 | 97 | | -0.289973 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.042150 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.039902 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.080220 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.079409 | | 2 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.041110 | | 2 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.040800 | | 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.047376 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.046031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.196775 Printed all double excitations greater than 0.035773 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126184 3.433648 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126184 3.433646 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 -104.907515094629602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8232 % Double Excitation Contribution (+/-): 0.0372 % / 2.1396 % ||T1||/||T2|| : 6.7036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 94 | | 0.757929 | | 2 1 | 2 4 | 95 | | -0.573769 | | 2 1 | 4 4 | 97 | | 0.202206 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.044476 | | 2 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.040949 | | 2 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.064151 | | 2 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.065752 | | 2 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.033491 | | 2 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.037110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.197811 Printed all double excitations greater than 0.029508 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 80948 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= 0.250087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1411093390 3.8397804389 2 0.2195560795 5.9744248350 3 0.2418786537 6.5818529772 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.892589946385939 @@ 3 2 -104.814143205871019 @@ 3 3 -104.791820631704155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2962 % Double Excitation Contribution : 14.7038 % ||T1||/||T2|| : 2.4085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.800378 | | 3 1 | 2 4 | 95 | | -0.450472 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.113174 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.100900 | | 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.177927 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.171030 | | 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.103865 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.095451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.184712 Printed all double excitations greater than 0.076691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4138 % Double Excitation Contribution : 13.5862 % ||T1||/||T2|| : 2.5220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.459214 | | 3 1 | 2 4 | 95 | | 0.786666 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.102556 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.098989 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.103976 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.102769 | | 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.165094 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.165760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.185918 Printed all double excitations greater than 0.073719 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2865 % Double Excitation Contribution : 14.7135 % ||T1||/||T2|| : 2.4076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 96 | | 0.909574 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.094181 | | 3 1 1 1 | 3 28 4 3 | 96 140 | 27340 | 0.083584 | | 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.080113 | | 3 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.197694 | | 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.185047 | | 3 1 1 1 | 9 28 4 3 | 102 140 | 27346 | 0.103674 | | 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | -0.079059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.184701 Printed all double excitations greater than 0.076716 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= 0.241879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141127 3.840255 2 0.219571 5.974819 3 0.241895 6.582298 Converged root to diff. -0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -104.791804281122552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3012 % Double Excitation Contribution : 14.6988 % ||T1||/||T2|| : 2.4090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.800406 | | 3 1 | 2 4 | 95 | | -0.450480 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.113148 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.100882 | | 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.177895 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.171006 | | 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.103850 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.095434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.184717 Printed all double excitations greater than 0.076678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4139 % Double Excitation Contribution : 13.5861 % ||T1||/||T2|| : 2.5220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.459202 | | 3 1 | 2 4 | 95 | | 0.786672 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.102558 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.098989 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.103977 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.102771 | | 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.165092 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.165759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.185918 Printed all double excitations greater than 0.073719 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2862 % Double Excitation Contribution : 14.7138 % ||T1||/||T2|| : 2.4076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 4 | 96 | | 0.909575 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 28 4 3 | 95 140 | 27339 | -0.094181 | | 3 1 1 1 | 3 28 4 3 | 96 140 | 27340 | 0.083585 | | 3 1 1 1 | 4 28 4 3 | 97 140 | 27341 | 0.080113 | | 3 1 1 1 | 5 28 4 3 | 98 140 | 27342 | 0.197697 | | 3 1 1 1 | 8 28 4 3 | 101 140 | 27345 | -0.185048 | | 3 1 1 1 | 9 28 4 3 | 102 140 | 27346 | 0.103676 | | 3 1 1 1 | 14 28 4 3 | 107 140 | 27351 | -0.079059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.184701 Printed all double excitations greater than 0.076717 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= 0.219571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141175 3.841556 2 0.219616 5.976044 Converged root to diff. -0.000045 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -104.814083684849479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3194 % Double Excitation Contribution : 14.6806 % ||T1||/||T2|| : 2.4107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.800505 | | 3 1 | 2 4 | 95 | | -0.450508 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.113051 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.100800 | | 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.177797 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.170902 | | 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.103791 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.095369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.184737 Printed all double excitations greater than 0.076631 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 : 86.4398 % Double Excitation Contribution : 13.5602 % ||T1||/||T2|| : 2.5248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.459265 | | 3 1 | 2 4 | 95 | | 0.786801 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.102453 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.098874 | | 3 1 1 1 | 5 27 1 3 | 5 139 | 27053 | -0.103865 | | 3 1 1 1 | 7 27 1 3 | 7 139 | 27055 | 0.102662 | | 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | 0.164957 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | -0.165589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.185946 Printed all double excitations greater than 0.073648 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.141175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141341 3.846077 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.141341 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141340 3.846069 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 -104.892358856975093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3960 % Double Excitation Contribution : 14.6040 % ||T1||/||T2|| : 2.4181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.800911 | | 3 1 | 2 4 | 95 | | -0.450644 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | 26767 | -0.112818 | | 3 1 1 1 | 20 25 4 3 | 113 137 | 26769 | 0.100587 | | 3 1 1 1 | 21 25 4 3 | 114 137 | 26770 | 0.177354 | | 3 1 1 1 | 24 25 4 3 | 117 137 | 26773 | -0.170374 | | 3 1 1 1 | 8 27 1 3 | 8 139 | 27056 | -0.103518 | | 3 1 1 1 | 11 27 1 3 | 11 139 | 27059 | 0.095064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.184820 Printed all double excitations greater than 0.076430 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 161700 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= 0.239376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1260443095 3.4298401336 2 0.2086660282 5.6780914639 3 0.2339969462 6.3673808083 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -104.907654975863025 @@ 3 2 -104.825033257211501 @@ 3 3 -104.799702339127890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8056 % Double Excitation Contribution (+/-): 0.0372 % / 2.1572 % ||T1||/||T2|| : 6.6761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.757990 | | 3 1 | 2 4 | 95 | | -0.573603 | | 3 1 | 4 4 | 97 | | 0.202073 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.044687 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.041146 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.064414 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.066057 | | 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.033621 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.037265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197793 Printed all double excitations greater than 0.029627 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7965 % Double Excitation Contribution (+/-): 0.0283 % / 3.1752 % ||T1||/||T2|| : 5.4969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.588775 | | 3 1 | 2 4 | 95 | | 0.667220 | | 3 1 | 3 4 | 96 | | -0.282455 | | 3 1 | 4 4 | 97 | | -0.290026 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.042188 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.039932 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.080274 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.079451 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.041142 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.040840 | | 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.047414 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.046069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.196770 Printed all double excitations greater than 0.035797 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9624 % Double Excitation Contribution (+/-): 0.0394 % / 2.9982 % ||T1||/||T2|| : 5.6499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 95 | | 0.358844 | | 3 1 | 3 4 | 96 | | 0.894007 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.058449 | | 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.053121 | | 3 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.081992 | | 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.082511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196939 Printed all double excitations greater than 0.034857 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= 0.233997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126047 3.429917 2 0.208670 5.678188 3 0.234000 6.367463 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 -104.799699315887466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8056 % Double Excitation Contribution (+/-): 0.0372 % / 2.1572 % ||T1||/||T2|| : 6.6761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.757986 | | 3 1 | 2 4 | 95 | | -0.573608 | | 3 1 | 4 4 | 97 | | 0.202075 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.044687 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.041145 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.064414 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.066057 | | 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.033622 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.037266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197793 Printed all double excitations greater than 0.029627 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7965 % Double Excitation Contribution (+/-): 0.0283 % / 3.1752 % ||T1||/||T2|| : 5.4969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.588785 | | 3 1 | 2 4 | 95 | | 0.667208 | | 3 1 | 3 4 | 96 | | -0.282465 | | 3 1 | 4 4 | 97 | | -0.290024 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.042188 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.039932 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.080274 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.079451 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.041142 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.040839 | | 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.047413 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.046068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.196770 Printed all double excitations greater than 0.035797 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.3675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9624 % Double Excitation Contribution (+/-): 0.0394 % / 2.9982 % ||T1||/||T2|| : 5.6498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 4 | 95 | | 0.358847 | | 3 1 | 3 4 | 96 | | 0.894005 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 28 4 3 | 95 140 | (-) 27339 | 0.058449 | | 3 1 1 1 | 4 28 4 3 | 97 140 | (-) 27341 | -0.053120 | | 3 1 1 1 | 5 28 4 3 | 98 140 | (-) 27342 | -0.081992 | | 3 1 1 1 | 8 28 4 3 | 101 140 | (-) 27345 | 0.082511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196939 Printed all double excitations greater than 0.034857 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= 0.208670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126063 3.430350 2 0.208710 5.679289 Converged root to diff. -0.000040 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -104.824989252654760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8064 % Double Excitation Contribution (+/-): 0.0372 % / 2.1564 % ||T1||/||T2|| : 6.6773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.757915 | | 3 1 | 2 4 | 95 | | -0.573682 | | 3 1 | 4 4 | 97 | | 0.202117 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.044667 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.041128 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.064382 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.066029 | | 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.033638 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.037281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.197794 Printed all double excitations greater than 0.029622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8008 % Double Excitation Contribution (+/-): 0.0283 % / 3.1709 % ||T1||/||T2|| : 5.5007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.588933 | | 3 1 | 2 4 | 95 | | 0.667141 | | 3 1 | 3 4 | 96 | | -0.282450 | | 3 1 | 4 4 | 97 | | -0.289973 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.042150 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.039902 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.080220 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.079409 | | 3 1 1 1 | 25 25 4 3 | 118 137 | (-) 26774 | -0.041110 | | 3 1 1 1 | 5 27 1 3 | 5 139 | (-) 27053 | 0.040800 | | 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | -0.047376 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | 0.046031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.196775 Printed all double excitations greater than 0.035773 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126184 3.433648 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126184 3.433646 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 -104.907515094629602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8232 % Double Excitation Contribution (+/-): 0.0372 % / 2.1396 % ||T1||/||T2|| : 6.7036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 94 | | 0.757929 | | 3 1 | 2 4 | 95 | | -0.573769 | | 3 1 | 4 4 | 97 | | 0.202206 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 25 4 3 | 111 137 | (-) 26767 | 0.044476 | | 3 1 1 1 | 20 25 4 3 | 113 137 | (-) 26769 | -0.040949 | | 3 1 1 1 | 21 25 4 3 | 114 137 | (-) 26770 | -0.064151 | | 3 1 1 1 | 24 25 4 3 | 117 137 | (-) 26773 | 0.065752 | | 3 1 1 1 | 8 27 1 3 | 8 139 | (-) 27056 | 0.033491 | | 3 1 1 1 | 11 27 1 3 | 11 139 | (-) 27059 | -0.037110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.197811 Printed all double excitations greater than 0.029508 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 74578 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= 0.478023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2384298288 6.4880056795 2 0.3936661161 10.7121999361 3 0.4681643125 12.7393989815 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.795269456543821 @@ 4 2 -104.640033169258459 @@ 4 3 -104.565534972849520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8243 % Double Excitation Contribution : 14.1757 % ||T1||/||T2|| : 2.4606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.913650 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.119048 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.107534 | | 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.186344 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.182088 | | 4 1 1 1 | 12 55 3 2 | 44 111 | 52320 | 0.079637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.185283 Printed all double excitations greater than 0.075301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8873 % Double Excitation Contribution : 95.1127 % ||T1||/||T2|| : 0.2267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 4 | 50 | | -0.186475 | | 4 1 | 3 4 | 51 | | 0.106706 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 94 94 | 18322 | -0.308535 | | 3 2 1 1 | 2 1 4 4 | 95 94 | 18323 | 0.342221 | | 3 2 1 1 | 1 2 4 4 | 94 95 | 18518 | 0.342221 | | 3 2 1 1 | 2 2 4 4 | 95 95 | 18519 | -0.352125 | | 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.284330 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.229651 | | 4 1 1 1 | 12 55 3 2 | 44 111 | 52320 | 0.205598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8218 Printed all single excitations greater than 0.044214 Printed all double excitations greater than 0.195052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.8759 % Double Excitation Contribution : 28.1241 % ||T1||/||T2|| : 1.5986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 4 | 50 | | 0.835663 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 94 94 | 18322 | -0.240108 | | 3 2 1 1 | 2 1 4 4 | 95 94 | 18323 | 0.164888 | | 3 2 1 1 | 1 2 4 4 | 94 95 | 18518 | 0.164888 | | 3 1 2 1 | 7 1 1 3 | 71 113 | 52599 | -0.130725 | | 3 1 2 1 | 9 1 1 3 | 73 113 | 52601 | 0.118500 | | 3 1 2 1 | 10 1 1 3 | 74 113 | 52602 | 0.143148 | | 3 1 2 1 | 13 1 1 3 | 77 113 | 52605 | -0.146684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.169559 Printed all double excitations greater than 0.106064 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= 0.468164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238450 6.488556 2 0.393769 10.714988 3 0.468199 12.740352 Converged root to diff. -0.000035 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -104.565499956828219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8292 % Double Excitation Contribution : 14.1708 % ||T1||/||T2|| : 2.4610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.913677 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.119044 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.107538 | | 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.186297 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.182050 | | 4 1 1 1 | 12 55 3 2 | 44 111 | 52320 | 0.079591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.185288 Printed all double excitations greater than 0.075288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8954 % Double Excitation Contribution : 95.1046 % ||T1||/||T2|| : 0.2269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 4 | 50 | | -0.186705 | | 4 1 | 3 4 | 51 | | 0.106717 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 94 94 | 18322 | -0.308463 | | 3 2 1 1 | 2 1 4 4 | 95 94 | 18323 | 0.342174 | | 3 2 1 1 | 1 2 4 4 | 94 95 | 18518 | 0.342174 | | 3 2 1 1 | 2 2 4 4 | 95 95 | 18519 | -0.352133 | | 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.284350 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.229675 | | 4 1 1 1 | 12 55 3 2 | 44 111 | 52320 | 0.205621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8219 Printed all single excitations greater than 0.044251 Printed all double excitations greater than 0.195043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.9784 % Double Excitation Contribution : 28.0216 % ||T1||/||T2|| : 1.6027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 4 | 50 | | 0.836235 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 94 94 | 18322 | -0.239540 | | 3 2 1 1 | 2 1 4 4 | 95 94 | 18323 | 0.164564 | | 3 2 1 1 | 1 2 4 4 | 94 95 | 18518 | 0.164564 | | 3 1 2 1 | 7 1 1 3 | 71 113 | 52599 | -0.130652 | | 3 1 2 1 | 9 1 1 3 | 73 113 | 52601 | 0.118459 | | 3 1 2 1 | 10 1 1 3 | 74 113 | 52602 | 0.143323 | | 3 1 2 1 | 13 1 1 3 | 77 113 | 52605 | -0.146823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.169680 Printed all double excitations greater than 0.105871 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= 0.393769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238607 6.492839 2 0.394524 10.735538 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= 0.394524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238606 6.492801 2 0.394516 10.735335 Converged root to diff. 0.000007 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -104.639182970242075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8999 % Double Excitation Contribution : 14.1001 % ||T1||/||T2|| : 2.4682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.914060 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.118712 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.107235 | | 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.185883 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.181530 | | 4 1 1 1 | 12 55 3 2 | 44 111 | 52320 | 0.079243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.185364 Printed all double excitations greater than 0.075100 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.9693 % Double Excitation Contribution : 95.0307 % ||T1||/||T2|| : 0.2287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 4 | 50 | | -0.188264 | | 4 1 | 3 4 | 51 | | 0.107652 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 94 94 | 18322 | -0.307815 | | 3 2 1 1 | 2 1 4 4 | 95 94 | 18323 | 0.341673 | | 3 2 1 1 | 1 2 4 4 | 94 95 | 18518 | 0.341673 | | 3 2 1 1 | 2 2 4 4 | 95 95 | 18519 | -0.351873 | | 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.284302 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.229638 | | 4 1 1 1 | 12 55 3 2 | 44 111 | 52320 | 0.205279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8214 Printed all single excitations greater than 0.044584 Printed all double excitations greater than 0.194967 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238915 6.501196 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238914 6.501182 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -104.794785242224037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0287 % Double Excitation Contribution : 13.9713 % ||T1||/||T2|| : 2.4814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.914761 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | 52313 | -0.118167 | | 4 1 1 1 | 7 55 3 2 | 39 111 | 52315 | 0.106754 | | 4 1 1 1 | 8 55 3 2 | 40 111 | 52316 | 0.185107 | | 4 1 1 1 | 11 55 3 2 | 43 111 | 52319 | -0.180593 | | 4 1 1 1 | 12 55 3 2 | 44 111 | 52320 | 0.078563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.185503 Printed all double excitations greater than 0.074756 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 149030 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= 0.467960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2382987728 6.4844394624 2 0.3986318560 10.8473245932 3 0.4454897002 12.1223913948 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.795400512614677 @@ 4 2 -104.635067429327918 @@ 4 3 -104.588209585134791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7497 % Double Excitation Contribution (+/-): 0.0340 % / 3.2162 % ||T1||/||T2|| : 5.4559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.968391 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.061514 | | 4 1 1 1 | 6 55 3 2 | 38 111 | (-) 52314 | -0.036320 | | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.055615 | | 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.094337 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.094238 | | 4 1 1 1 | 12 55 3 2 | 44 111 | (-) 52320 | -0.041285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196723 Printed all double excitations greater than 0.036057 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0279 % Double Excitation Contribution (+/-): 0.1122 % / 99.8599 % ||T1||/||T2|| : 0.0167 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 | 96 | | -0.007725 | | 2 3 | 2 1 | 97 | | 0.007727 | | 2 3 | 4 1 | 99 | | -0.003736 | | 3 2 | 1 1 | 65 | | 0.007725 | | 3 2 | 2 1 | 66 | | -0.007727 | | 3 2 | 4 1 | 68 | | 0.003736 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 94 94 | (-) 18322 | -0.370128 | | 3 2 1 1 | 2 1 4 4 | 95 94 | (-) 18323 | 0.401819 | | 3 2 1 1 | 4 1 4 4 | 97 94 | (-) 18325 | -0.226192 | | 3 2 1 1 | 1 2 4 4 | 94 95 | (-) 18518 | 0.401819 | | 3 2 1 1 | 2 2 4 4 | 95 95 | (-) 18519 | -0.400098 | | 3 2 1 1 | 1 4 4 4 | 94 97 | (-) 18910 | -0.226192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8500 Printed all single excitations greater than 0.003342 Printed all double excitations greater than 0.199972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.4724 % Double Excitation Contribution (+/-): 0.1528 % / 41.3748 % ||T1||/||T2|| : 1.1866 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.320639 | | 4 1 | 2 4 | 50 | | 0.683837 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | 0.349829 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.294665 | | 4 1 1 1 | 12 55 3 2 | 44 111 | (-) 52320 | 0.337357 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.151491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.152935 Printed all double excitations greater than 0.128884 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= 0.445490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238331 6.485309 2 0.398868 10.853759 3 0.445701 12.128143 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= 0.445701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238331 6.485303 2 0.398866 10.853699 3 0.445700 12.128107 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 -104.587999541690721 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 : 96.7541 % Double Excitation Contribution (+/-): 0.0340 % / 3.2119 % ||T1||/||T2|| : 5.4596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.968411 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.061502 | | 4 1 1 1 | 6 55 3 2 | 38 111 | (-) 52314 | -0.036290 | | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.055609 | | 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.094248 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.094163 | | 4 1 1 1 | 12 55 3 2 | 44 111 | (-) 52320 | -0.041210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196727 Printed all double excitations greater than 0.036033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0281 % Double Excitation Contribution (+/-): 0.1124 % / 99.8595 % ||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 | 96 | | -0.007756 | | 2 3 | 2 1 | 97 | | 0.007752 | | 2 3 | 4 1 | 99 | | -0.003746 | | 3 2 | 1 1 | 65 | | 0.007756 | | 3 2 | 2 1 | 66 | | -0.007752 | | 3 2 | 4 1 | 68 | | 0.003747 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 94 94 | (-) 18322 | -0.370030 | | 3 2 1 1 | 2 1 4 4 | 95 94 | (-) 18323 | 0.401752 | | 3 2 1 1 | 4 1 4 4 | 97 94 | (-) 18325 | -0.226264 | | 3 2 1 1 | 1 2 4 4 | 94 95 | (-) 18518 | 0.401752 | | 3 2 1 1 | 2 2 4 4 | 95 95 | (-) 18519 | -0.399983 | | 3 2 1 1 | 1 4 4 4 | 94 97 | (-) 18910 | -0.226264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8499 Printed all single excitations greater than 0.003354 Printed all double excitations greater than 0.199972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.7359 % Double Excitation Contribution (+/-): 0.1518 % / 41.1122 % ||T1||/||T2|| : 1.1931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.318042 | | 4 1 | 2 4 | 50 | | 0.686882 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | 0.348770 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | -0.293834 | | 4 1 1 1 | 12 55 3 2 | 44 111 | (-) 52320 | 0.336128 | | 4 1 1 1 | 1 55 4 2 | 49 111 | (-) 52325 | -0.151025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.153279 Printed all double excitations greater than 0.128474 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= 0.398866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238420 6.487735 2 0.399347 10.866796 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= 0.399347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238420 6.487727 2 0.399343 10.866664 Converged root to diff. 0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -104.634356725044725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7669 % Double Excitation Contribution (+/-): 0.0340 % / 3.1992 % ||T1||/||T2|| : 5.4708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.968472 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.061324 | | 4 1 1 1 | 6 55 3 2 | 38 111 | (-) 52314 | -0.036254 | | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.055443 | | 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.094101 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.093970 | | 4 1 1 1 | 12 55 3 2 | 44 111 | (-) 52320 | -0.041123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196740 Printed all double excitations greater than 0.035962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0284 % Double Excitation Contribution (+/-): 0.1126 % / 99.8589 % ||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 | 96 | | -0.007806 | | 2 3 | 2 1 | 97 | | 0.007792 | | 2 3 | 4 1 | 99 | | -0.003761 | | 3 2 | 1 1 | 65 | | 0.007806 | | 3 2 | 2 1 | 66 | | -0.007792 | | 3 2 | 4 1 | 68 | | 0.003761 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 4 | 94 94 | (-) 18322 | -0.369681 | | 3 2 1 1 | 2 1 4 4 | 95 94 | (-) 18323 | 0.401505 | | 3 2 1 1 | 4 1 4 4 | 97 94 | (-) 18325 | -0.226321 | | 3 2 1 1 | 1 2 4 4 | 94 95 | (-) 18518 | 0.401505 | | 3 2 1 1 | 2 2 4 4 | 95 95 | (-) 18519 | -0.399849 | | 3 2 1 1 | 1 4 4 4 | 94 97 | (-) 18910 | -0.226321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8495 Printed all single excitations greater than 0.003373 Printed all double excitations greater than 0.199972 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238701 6.495380 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238701 6.495375 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 -104.794998625506935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8071 % Double Excitation Contribution (+/-): 0.0339 % / 3.1590 % ||T1||/||T2|| : 5.5064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 49 | | 0.968657 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 55 3 2 | 37 111 | (-) 52313 | 0.060942 | | 4 1 1 1 | 6 55 3 2 | 38 111 | (-) 52314 | -0.036091 | | 4 1 1 1 | 7 55 3 2 | 39 111 | (-) 52315 | -0.055107 | | 4 1 1 1 | 8 55 3 2 | 40 111 | (-) 52316 | -0.093507 | | 4 1 1 1 | 11 55 3 2 | 43 111 | (-) 52319 | 0.093320 | | 4 1 1 1 | 12 55 3 2 | 44 111 | (-) 52320 | -0.040677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196781 Printed all double excitations greater than 0.035737 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -104.6513549174 Total MP2 energy: -105.0076999547 Total CC2 energy: -105.0141992456 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1426373 | 3.88136 | 31305.278 | 94.45 | | ^1A1 | 2 | 0.1773560 | 4.82610 | 38925.138 | 96.08 | | ^1A1 | 3 | 0.1987004 | 5.40691 | 43609.697 | 95.25 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0999282 | 2.71918 | 21931.704 | 99.61 | | ^3A1 | 2 | 0.1281657 | 3.48757 | 28129.111 | 99.27 | | ^3A1 | 3 | 0.1973840 | 5.37109 | 43320.789 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1544450 | 4.20266 | 33896.765 | 94.23 | | ^1B1 | 2 | 0.2308547 | 6.28188 | 50666.759 | 94.58 | | ^1B1 | 3 | 0.2560457 | 6.96736 | 56195.524 | 94.93 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1329706 | 3.61831 | 29183.678 | 99.33 | | ^3B1 | 2 | 0.2182171 | 5.93799 | 47893.117 | 98.80 | | ^3B1 | 3 | 0.2448416 | 6.66248 | 53736.514 | 99.08 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1544450 | 4.20266 | 33896.765 | 94.23 | | ^1B2 | 2 | 0.2308547 | 6.28188 | 50666.759 | 94.58 | | ^1B2 | 3 | 0.2560457 | 6.96736 | 56195.524 | 94.93 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1329706 | 3.61831 | 29183.678 | 99.33 | | ^3B2 | 2 | 0.2182171 | 5.93799 | 47893.117 | 98.80 | | ^3B2 | 3 | 0.2448416 | 6.66248 | 53736.514 | 99.08 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2520763 | 6.85935 | 55324.362 | 94.52 | | ^1A2 | 2 | 0.4783694 | 13.01709 | 104989.947 | 94.64 | | ^1A2 | 3 | 0.5334185 | 14.51506 | 117071.822 | 92.78 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2510032 | 6.83014 | 55088.828 | 99.12 | | ^3A2 | 2 | 0.4762554 | 12.95957 | 104525.975 | 99.12 | | ^3A2 | 3 | 0.5339958 | 14.53076 | 117198.524 | 99.14 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -104.8715619031 2 ^1A1 -104.8368432678 3 ^1A1 -104.8154988435 1 ^3A1 -104.9142710506 2 ^3A1 -104.8860335824 3 ^3A1 -104.8168152066 1 ^1B1 -104.8597542173 2 ^1B1 -104.7833445042 3 ^1B1 -104.7581535951 1 ^3B1 -104.8812286237 2 ^3B1 -104.7959821449 3 ^3B1 -104.7693576707 1 ^1B2 -104.8597542173 2 ^1B2 -104.7833445042 3 ^1B2 -104.7581535951 1 ^3B2 -104.8812286237 2 ^3B2 -104.7959821449 3 ^3B2 -104.7693576707 1 ^1A2 -104.7621229032 2 ^1A2 -104.5358298436 3 ^1A2 -104.4807807698 1 ^3A2 -104.7631960763 2 ^3A2 -104.5379438553 3 ^3A2 -104.4802034756 Total SCF energy: -104.6513549174 Total RSTAR energy: -105.0141992456 Total CCSD energy: -105.0245856551 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1398657 | 3.80594 | 30696.977 | 91.01 | | ^1A1 | 2 | 0.1763195 | 4.79790 | 38697.668 | 92.64 | | ^1A1 | 3 | 0.1935850 | 5.26772 | 42486.991 | 90.30 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1011760 | 2.75314 | 22205.572 | 99.46 | | ^3A1 | 2 | 0.1250324 | 3.40231 | 27441.447 | 98.45 | | ^3A1 | 3 | 0.1929111 | 5.24938 | 42339.089 | 97.83 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1490231 | 4.05512 | 32706.782 | 89.40 | | ^1B1 | 2 | 0.2267498 | 6.17018 | 49765.831 | 90.36 | | ^1B1 | 3 | 0.2500865 | 6.80520 | 54887.651 | 89.68 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1297156 | 3.52974 | 28469.272 | 98.51 | | ^3B1 | 2 | 0.2145246 | 5.83751 | 47082.709 | 97.78 | | ^3B1 | 3 | 0.2393765 | 6.51376 | 52537.060 | 97.91 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1490231 | 4.05512 | 32706.782 | 89.40 | | ^1B2 | 2 | 0.2267498 | 6.17018 | 49765.831 | 90.36 | | ^1B2 | 3 | 0.2500865 | 6.80520 | 54887.651 | 89.68 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1297156 | 3.52974 | 28469.272 | 98.51 | | ^3B2 | 2 | 0.2145246 | 5.83751 | 47082.709 | 97.78 | | ^3B2 | 3 | 0.2393765 | 6.51376 | 52537.060 | 97.91 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2458453 | 6.68979 | 53956.800 | 89.57 | | ^1A2 | 2 | 0.4308516 | 11.72407 | 94560.991 | 13.35 | | ^1A2 | 3 | 0.4780233 | 13.00767 | 104913.978 | 78.19 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2445401 | 6.65428 | 53670.352 | 97.81 | | ^3A2 | 2 | 0.4341294 | 11.81326 | 95280.396 | 0.05 | | ^3A2 | 3 | 0.4679603 | 12.73385 | 102705.403 | 96.19 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -104.8847199361 2 ^1A1 -104.8482661062 3 ^1A1 -104.8310006781 1 ^3A1 -104.9234096242 2 ^3A1 -104.8995532216 3 ^3A1 -104.8316745716 1 ^1B1 -104.8755625891 2 ^1B1 -104.7978358444 3 ^1B1 -104.7744991115 1 ^3B1 -104.8948701050 2 ^3B1 -104.8100610448 3 ^3B1 -104.7852091964 1 ^1B2 -104.8755625891 2 ^1B2 -104.7978358444 3 ^1B2 -104.7744991115 1 ^3B2 -104.8948701050 2 ^3B2 -104.8100610448 3 ^3B2 -104.7852091964 1 ^1A2 -104.7787403818 2 ^1A2 -104.5937340721 3 ^1A2 -104.5465623947 1 ^3A2 -104.7800455382 2 ^3A2 -104.5904562221 3 ^3A2 -104.5566254038 Total SCF energy: -104.6513549174 Total RSTAR energy: -105.0245856551 Total CC3 energy: -105.0336992854 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1335121 | 3.63305 | 29302.508 | 87.67 | | ^1A1 | 2 | 0.1723465 | 4.68979 | 37825.676 | 89.51 | | ^1A1 | 3 | 0.1870906 | 5.09099 | 41061.635 | 86.88 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1024440 | 2.78764 | 22483.849 | 99.36 | | ^3A1 | 2 | 0.1212456 | 3.29926 | 26610.336 | 97.70 | | ^3A1 | 3 | 0.1865008 | 5.07494 | 40932.185 | 96.73 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1413404 | 3.84607 | 31020.638 | 85.40 | | ^1B1 | 2 | 0.2196156 | 5.97604 | 48200.053 | 86.44 | | ^1B1 | 3 | 0.2418950 | 6.58230 | 53089.816 | 85.29 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1261842 | 3.43365 | 27694.228 | 97.82 | | ^3B1 | 2 | 0.2087100 | 5.67929 | 45806.557 | 96.80 | | ^3B1 | 3 | 0.2340000 | 6.36746 | 51357.057 | 96.96 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1413404 | 3.84607 | 31020.638 | 85.40 | | ^1B2 | 2 | 0.2196156 | 5.97604 | 48200.053 | 86.44 | | ^1B2 | 3 | 0.2418950 | 6.58230 | 53089.816 | 85.29 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1261842 | 3.43365 | 27694.228 | 97.82 | | ^3B2 | 2 | 0.2087100 | 5.67929 | 45806.557 | 96.80 | | ^3B2 | 3 | 0.2340000 | 6.36746 | 51357.057 | 96.96 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2389140 | 6.50118 | 52435.571 | 86.03 | | ^1A2 | 2 | 0.3945163 | 10.73534 | 86586.322 | 4.97 | | ^1A2 | 3 | 0.4681993 | 12.74035 | 102757.874 | 71.98 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2387007 | 6.49538 | 52388.739 | 96.81 | | ^3A2 | 2 | 0.3993426 | 10.86666 | 87645.560 | 0.03 | | ^3A2 | 3 | 0.4456997 | 12.12811 | 97819.786 | 58.74 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -104.9001872328 2 ^1A1 -104.8613528207 3 ^1A1 -104.8466087102 1 ^3A1 -104.9312553314 2 ^3A1 -104.9124536741 3 ^3A1 -104.8471985276 1 ^1B1 -104.8923588570 2 ^1B1 -104.8140836848 3 ^1B1 -104.7918042811 1 ^3B1 -104.9075150946 2 ^3B1 -104.8249892527 3 ^3B1 -104.7996993159 1 ^1B2 -104.8923588570 2 ^1B2 -104.8140836848 3 ^1B2 -104.7918042811 1 ^3B2 -104.9075150946 2 ^3B2 -104.8249892527 3 ^3B2 -104.7996993159 1 ^1A2 -104.7947852422 2 ^1A2 -104.6391829702 3 ^1A2 -104.5654999568 1 ^3A2 -104.7949986255 2 ^3A2 -104.6343567250 3 ^3A2 -104.5879995417 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 44571.682 11218.364 Date and time (Linux) : Thu Jan 23 10:38:28 2020 Host name : nazare013.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 12 hours 22 minutes 59 seconds Total wall time used in DALTON: 3 hours 7 minutes 1 second Date and time (Linux) : Thu Jan 23 10:38:28 2020 Host name : nazare013.cluster