************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 09:39:25 2020 Host name : nazare040.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.100 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.40357083 Isotope 1 5 : 0.00000000 0.00000000 -0.69642917 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- B 1 5.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 14.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.6964291741 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4035708259 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 0.582095 0.000000 Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) between atoms 2 and 1, "F " and "B ". 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 B 0.582095 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.361739 0.000000 1.000000 0.000000 IC 2.361739 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 213986.01 MHz ( 7.137805 cm-1) @ Nuclear repulsion energy : 40.909090909091 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B s 4 5 B s 5 6 B pz 8 7 B pz 11 8 B pz 14 9 B pz 17 10 B dxx 18 11 B dyy 21 12 B dzz 23 13 B dxx 24 14 B dyy 27 15 B dzz 29 16 B dxx 30 17 B dyy 33 18 B dzz 35 19 B fxxz 38 20 B fyyz 43 21 B fzzz 45 22 B fxxz 48 23 B fyyz 53 24 B fzzz 55 25 B g500 56 26 B g500 59 27 B g500 61 28 B g500 66 29 B g500 68 30 B g500 70 31 F s 71 32 F s 72 33 F s 73 34 F s 74 35 F s 75 36 F pz 78 37 F pz 81 38 F pz 84 39 F pz 87 40 F dxx 88 41 F dyy 91 42 F dzz 93 43 F dxx 94 44 F dyy 97 45 F dzz 99 46 F dxx 100 47 F dyy 103 48 F dzz 105 49 F fxxz 108 50 F fyyz 113 51 F fzzz 115 52 F fxxz 118 53 F fyyz 123 54 F fzzz 125 55 F g500 126 56 F g500 129 57 F g500 131 58 F g500 136 59 F g500 138 60 F g500 140 Symmetry B1 ( 2) 61 B px 6 62 B px 9 63 B px 12 64 B px 15 65 B dxz 20 66 B dxz 26 67 B dxz 32 68 B fxxx 36 69 B fxyy 39 70 B fxzz 41 71 B fxxx 46 72 B fxyy 49 73 B fxzz 51 74 B g500 58 75 B g500 63 76 B g500 65 77 F px 76 78 F px 79 79 F px 82 80 F px 85 81 F dxz 90 82 F dxz 96 83 F dxz 102 84 F fxxx 106 85 F fxyy 109 86 F fxzz 111 87 F fxxx 116 88 F fxyy 119 89 F fxzz 121 90 F g500 128 91 F g500 133 92 F g500 135 Symmetry B2 ( 3) 93 B py 7 94 B py 10 95 B py 13 96 B py 16 97 B dyz 22 98 B dyz 28 99 B dyz 34 100 B fxxy 37 101 B fyyy 42 102 B fyzz 44 103 B fxxy 47 104 B fyyy 52 105 B fyzz 54 106 B g500 60 107 B g500 67 108 B g500 69 109 F py 77 110 F py 80 111 F py 83 112 F py 86 113 F dyz 92 114 F dyz 98 115 F dyz 104 116 F fxxy 107 117 F fyyy 112 118 F fyzz 114 119 F fxxy 117 120 F fyyy 122 121 F fyzz 124 122 F g500 130 123 F g500 137 124 F g500 139 Symmetry A2 ( 4) 125 B dxy 19 126 B dxy 25 127 B dxy 31 128 B fxyz 40 129 B fxyz 50 130 B g500 57 131 B g500 62 132 B g500 64 133 F dxy 89 134 F dxy 95 135 F dxy 101 136 F fxyz 110 137 F fxyz 120 138 F g500 127 139 F g500 132 140 F g500 134 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.14999156 0.38124050 1.27168142 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.29 seconds Total CPU time used in HERMIT: 4.61 seconds Total wall time used in HERMIT: 1.17 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.402679 -7.950611 -1.741053 -0.709081 -0.281738 -0.099937 Huckel EWMO eigenvalues for symmetry : 2 -0.868249 -0.171651 Huckel EWMO eigenvalues for symmetry : 3 -0.868249 -0.171651 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 09:39:27 2020 Host name : nazare040.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.13 seconds WALL time used in FORMSUP is 0.54 seconds @ 1 -119.559002265 7.98D+00 -1.20D+02 5 1 1 0 Virial theorem: -V/T = 1.924001 @ MULPOP B -1.15; F 1.15; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -120.825511916 2.33D+00 -1.27D+00 5 1 1 0 Virial theorem: -V/T = 1.880860 @ MULPOP B -0.90; F 0.90; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -120.951336246 5.03D-01 -1.26D-01 5 1 1 0 Virial theorem: -V/T = 1.911780 @ MULPOP B -1.07; F 1.07; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -120.961807582 9.67D-02 -1.05D-02 5 1 1 0 Virial theorem: -V/T = 1.907529 @ MULPOP B -1.01; F 1.01; ----------------------------------------------------------------------------- @ 5 -120.962692498 2.03D-02 -8.85D-04 5 1 1 0 Virial theorem: -V/T = 1.907810 @ MULPOP B -0.98; F 0.98; ----------------------------------------------------------------------------- @ 6 -120.962762983 5.76D-03 -7.05D-05 5 1 1 0 Virial theorem: -V/T = 1.907803 @ MULPOP B -0.96; F 0.96; ----------------------------------------------------------------------------- @ 7 -120.962768287 1.19D-03 -5.30D-06 5 1 1 0 Virial theorem: -V/T = 1.907827 @ MULPOP B -0.96; F 0.96; ----------------------------------------------------------------------------- @ 8 -120.962768641 1.67D-04 -3.54D-07 5 1 1 0 Virial theorem: -V/T = 1.907822 @ MULPOP B -0.96; F 0.96; ----------------------------------------------------------------------------- @ 9 -120.962768645 1.87D-05 -4.03D-09 5 1 1 0 Virial theorem: -V/T = 1.907822 @ MULPOP B -0.96; F 0.96; ----------------------------------------------------------------------------- @ 10 -120.962768645 2.00D-06 -3.28D-11 5 1 1 0 Virial theorem: -V/T = 1.907823 @ MULPOP B -0.96; F 0.96; ----------------------------------------------------------------------------- @ 11 -120.962768645 3.55D-07 -5.68D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -120.962768645473 3.55D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.56915880 -7.98359642 -1.83061412 -0.86135914 -0.34351807 0.09128919 0.17222392 0.36012209 0.37956284 0.43978755 0.57916923 0.67119673 0.95728440 1.03369795 1.17585011 1.18457660 1.35858492 1.39627699 1.79752794 2.09386701 2.16594196 2.37395389 2.40659912 2.89794778 3.00994155 2 B1 -1.23025415 0.11344248 0.35091498 0.42173458 0.67329766 0.93108168 1.21474446 1.23281415 1.43573398 1.83696205 2.22345812 2.68878496 3.31907601 3.56187650 3.81961889 3.93616366 4.36275750 4.76880674 5.32716090 5.67789654 6.62414163 3 B2 -1.23025415 0.11344248 0.35091498 0.42173458 0.67329766 0.93108168 1.21474446 1.23281415 1.43573398 1.83696205 2.22345812 2.68878496 3.31907601 3.56187650 3.81961889 3.93616366 4.36275750 4.76880674 5.32716090 5.67789654 6.62414163 4 A2 0.37956284 1.03369795 1.17585011 2.16594196 2.40659912 3.42485131 3.64060151 4.27179411 4.98446108 5.67473109 7.75501793 11.84186480 12.64292535 15.40414443 16.26633872 31.52325835 E(LUMO) : 0.09128919 au (symmetry 1) - E(HOMO) : -0.34351807 au (symmetry 1) ------------------------------------------ gap : 0.43480725 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.432 0.868 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -120.962768645473 @ Nuclear repulsion: 40.909090909091 @ Electronic energy: -161.871859554564 @ Final gradient norm: 0.000000355136 Date and time (Linux) : Wed Jan 22 09:39:27 2020 Host name : nazare040.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s -0.0039 -0.9818 0.0518 -0.0272 0.0082 -0.0724 0.0884 2 B :s -0.0104 -0.0416 -0.9227 0.9727 0.6971 -0.4278 0.6418 3 B :s 0.0243 -0.4859 0.0381 0.8359 -0.4120 -1.2083 3.5677 4 B :s 0.0057 0.1136 0.5924 -0.8421 -0.0096 4.8857 -6.9730 5 B :s 0.0031 0.0112 0.2674 -0.3202 0.3377 6.0516 -6.1033 6 B :pz -0.0093 -0.3878 -0.9342 1.5860 -0.7506 0.2112 -0.2997 7 B :pz 0.0190 0.0285 0.2148 0.0601 0.0008 2.0067 1.0252 8 B :pz 0.0050 0.1901 0.4620 -0.7159 0.2188 -2.2088 -2.9999 9 B :pz 0.0023 0.0995 0.2385 -0.4135 0.1011 0.9754 1.5609 10 B :dxx -0.0000 0.0044 0.0066 -0.0116 0.0079 0.1149 -0.1218 11 B :dyy -0.0000 0.0044 0.0066 -0.0116 0.0079 0.1149 -0.1218 12 B :dzz 0.0004 -0.0223 -0.0240 0.0582 -0.0097 0.1637 -0.0516 13 B :dxx -0.0009 0.0156 0.0005 -0.0242 -0.0347 -1.1414 1.2571 14 B :dyy -0.0009 0.0156 0.0005 -0.0242 -0.0347 -1.1414 1.2571 15 B :dzz 0.0003 0.0571 0.0102 -0.0425 -0.0483 -0.6849 1.3412 16 B :dxx -0.0000 -0.0010 -0.0016 0.0098 -0.0146 -1.2135 1.3375 17 B :dyy -0.0000 -0.0010 -0.0016 0.0098 -0.0146 -1.2135 1.3375 18 B :dzz -0.0001 0.0017 -0.0010 0.0097 -0.0469 -1.1763 1.3944 19 B :fxxz -0.0005 -0.0127 -0.0080 0.0089 -0.0068 -0.0198 0.0050 20 B :fyyz -0.0005 -0.0127 -0.0080 0.0089 -0.0068 -0.0198 0.0050 21 B :fzzz -0.0006 -0.0140 -0.0125 0.0162 -0.0079 -0.0019 0.0265 22 B :fxxz -0.0003 0.0070 -0.0009 -0.0084 -0.0088 0.2863 0.2305 23 B :fyyz -0.0003 0.0070 -0.0009 -0.0084 -0.0088 0.2863 0.2305 24 B :fzzz -0.0001 0.0085 -0.0016 -0.0075 -0.0120 0.3290 0.2874 25 B :g500 0.0000 0.0016 0.0006 -0.0017 0.0026 0.0449 -0.0487 26 B :g500 0.0000 0.0031 0.0011 -0.0034 0.0051 0.0898 -0.0973 27 B :g500 0.0002 -0.0037 -0.0014 0.0075 0.0027 0.0777 -0.0866 28 B :g500 0.0000 0.0016 0.0006 -0.0017 0.0026 0.0449 -0.0487 29 B :g500 0.0002 -0.0037 -0.0014 0.0075 0.0027 0.0777 -0.0866 30 B :g500 0.0001 -0.0049 -0.0026 0.0091 0.0000 0.0340 -0.0348 31 F :s -1.0022 0.0147 0.0058 0.0060 -0.0008 0.0069 0.0111 32 F :s -0.0172 -0.1290 -1.0311 0.1051 -0.1990 -0.0437 -0.0548 33 F :s -0.0014 -0.0089 0.0131 -0.0263 -0.0229 -0.1506 -0.2798 34 F :s -0.0180 0.5356 0.2423 -1.1649 0.2336 -1.5722 -0.8753 35 F :s 0.0097 -0.2287 0.0125 0.3053 0.2225 -1.7040 3.4438 36 F :pz 0.0229 0.1406 0.1127 -1.1712 -0.0115 -0.1427 -0.0272 37 F :pz -0.0112 0.0408 0.0189 -0.1153 0.0273 -0.0351 0.0863 38 F :pz 0.0027 -0.4693 -0.1596 0.9811 -0.2438 0.7446 -0.4747 39 F :pz -0.0059 -0.0122 -0.0173 0.0301 -0.1208 0.2724 -0.8938 43 F :dxx 0.0009 0.0085 0.0013 -0.0115 0.0045 -0.0130 -0.0143 44 F :dyy 0.0009 0.0085 0.0013 -0.0115 0.0045 -0.0130 -0.0143 45 F :dzz 0.0033 -0.0250 -0.0227 0.0362 -0.0202 -0.0081 -0.0447 46 F :dxx -0.0018 0.0339 0.0076 -0.0953 0.0066 -0.1803 -0.2789 47 F :dyy -0.0018 0.0339 0.0076 -0.0953 0.0066 -0.1803 -0.2789 48 F :dzz -0.0025 0.0710 0.0151 -0.1672 0.0162 -0.2051 -0.1466 52 F :fxxz -0.0005 0.0242 0.0109 -0.0576 0.0101 -0.0251 0.0413 53 F :fyyz -0.0005 0.0242 0.0109 -0.0576 0.0101 -0.0251 0.0413 54 F :fzzz -0.0006 0.0232 0.0094 -0.0545 0.0116 -0.0325 0.0202 Orbital 8 9 10 11 12 13 14 1 B :s -0.0689 -0.0000 0.1752 0.1576 -0.3174 -0.0078 0.0000 2 B :s -0.6026 -0.0000 0.6082 0.3581 -1.5480 -0.6294 0.0000 3 B :s -4.9387 -0.0000 4.9610 8.5167 -9.0410 5.9857 0.0000 4 B :s -22.3566 -0.0000 -6.2027 -23.0171 -25.6518 47.3413 0.0000 5 B :s -3.2459 -0.0000 -7.9067 -6.8443 -1.1642 5.1054 0.0000 6 B :pz 0.0791 -0.0000 0.3587 0.5797 -0.3218 -0.4286 0.0000 7 B :pz -7.6500 -0.0000 -2.4225 1.8397 -2.7197 15.2508 0.0000 8 B :pz 3.4500 0.0000 7.3298 -9.6929 12.4522 -9.8596 -0.0000 9 B :pz -0.4056 -0.0000 -1.1075 1.1831 0.4046 0.7982 0.0000 10 B :dxx 0.0310 -0.1417 -0.2920 -0.2756 0.2852 0.1610 0.2457 11 B :dyy 0.0310 0.1417 -0.2920 -0.2756 0.2852 0.1610 -0.2457 12 B :dzz -0.1373 -0.0000 -0.2535 -0.1542 1.1625 0.2322 0.0000 13 B :dxx 0.5524 0.7593 2.5461 2.8759 -2.7310 -2.1946 -2.1101 14 B :dyy 0.5524 -0.7593 2.5461 2.8759 -2.7310 -2.1946 2.1101 15 B :dzz -1.1741 -0.0000 1.9828 2.9536 -3.8976 1.8645 0.0000 16 B :dxx 1.7995 -0.6634 1.8781 2.4564 0.6395 -2.7036 0.5142 17 B :dyy 1.7995 0.6634 1.8781 2.4564 0.6395 -2.7036 -0.5142 18 B :dzz 0.3965 0.0000 2.9356 1.9721 3.0109 -1.7878 -0.0000 19 B :fxxz 0.0657 -0.0074 0.0055 0.0498 -0.2430 -0.0816 -0.0385 20 B :fyyz 0.0657 0.0074 0.0055 0.0498 -0.2430 -0.0816 0.0385 21 B :fzzz -0.0058 0.0000 0.0120 0.0723 -0.0284 0.0314 -0.0000 22 B :fxxz -1.2667 -0.0341 -0.5183 0.6002 -2.6268 2.9391 -0.3040 23 B :fyyz -1.2667 0.0341 -0.5183 0.6002 -2.6268 2.9391 0.3040 24 B :fzzz -1.4773 -0.0000 -0.4799 0.6690 -2.0597 3.2801 0.0000 25 B :g500 -0.0133 -0.0644 -0.1046 -0.1116 0.0943 0.0886 0.1531 26 B :g500 -0.0267 0.0000 -0.2092 -0.2232 0.1886 0.1772 -0.0000 27 B :g500 0.0247 -0.0705 -0.1798 -0.1964 0.3891 0.0102 0.1119 28 B :g500 -0.0133 0.0644 -0.1046 -0.1116 0.0943 0.0886 -0.1531 29 B :g500 0.0247 0.0705 -0.1798 -0.1964 0.3891 0.0102 -0.1119 30 B :g500 0.0270 0.0000 -0.0660 -0.0860 0.3536 -0.0662 0.0000 31 F :s 0.0302 0.0000 -0.0423 0.0438 0.0277 -0.0316 0.0000 32 F :s 0.0485 0.0000 -0.3307 0.3746 0.1512 -0.2845 0.0000 33 F :s -0.2299 0.0000 0.5278 -0.6940 -1.3032 0.0373 -0.0000 34 F :s 2.1378 0.0000 2.3370 -2.4130 -9.9302 -3.6727 -0.0000 35 F :s 28.9475 0.0000 -8.1693 13.4255 48.8869 -51.2193 -0.0000 36 F :pz 0.1693 0.0000 -0.2531 0.0107 0.1354 0.1836 -0.0000 37 F :pz -0.0676 0.0000 0.0257 0.1411 -0.3077 0.1974 -0.0000 38 F :pz -1.5459 -0.0000 -0.6885 -0.8002 1.5156 2.3117 0.0000 39 F :pz -4.2055 -0.0000 -0.3609 -1.2661 -17.5885 7.3696 0.0000 40 F :dxx -0.0107 -0.0014 0.0133 -0.0192 -0.0120 0.0077 -0.0046 41 F :dyy -0.0107 0.0014 0.0133 -0.0192 -0.0120 0.0077 0.0046 42 F :dzz -0.0133 -0.0000 0.0175 -0.0053 -0.0115 0.0155 -0.0000 43 F :dxx -0.0201 -0.0038 0.0370 -0.0495 -0.0863 0.0136 -0.0170 44 F :dyy -0.0201 0.0038 0.0370 -0.0495 -0.0863 0.0136 0.0170 45 F :dzz -0.0033 0.0000 0.0362 -0.0595 -0.1700 -0.0457 -0.0000 46 F :dxx -0.4637 0.0201 0.6657 -0.8468 -1.9725 0.5285 0.1676 47 F :dyy -0.4637 -0.0201 0.6657 -0.8468 -1.9725 0.5285 -0.1676 48 F :dzz -0.3795 0.0000 0.7462 -0.6333 -1.1302 0.4169 -0.0000 52 F :fxxz 0.0127 -0.0047 0.0061 0.0938 -0.2515 0.0282 -0.0260 53 F :fyyz 0.0127 0.0047 0.0061 0.0938 -0.2515 0.0282 0.0260 54 F :fzzz 0.0407 0.0000 0.0118 0.0495 -0.2705 -0.0438 -0.0000 56 F :g500 -0.0073 0.0000 0.0095 -0.0162 -0.0105 0.0042 -0.0000 57 F :g500 -0.0065 0.0001 0.0127 -0.0094 -0.0148 0.0051 -0.0002 59 F :g500 -0.0065 -0.0001 0.0127 -0.0094 -0.0148 0.0051 0.0002 60 F :g500 -0.0066 -0.0000 0.0063 0.0004 -0.0040 0.0116 0.0000 Orbital 15 10 B :dxx 0.3170 11 B :dyy -0.3170 13 B :dxx -1.0956 14 B :dyy 1.0956 16 B :dxx 0.2562 17 B :dyy -0.2562 19 B :fxxz 0.1024 20 B :fyyz -0.1024 22 B :fxxz 0.6487 23 B :fyyz -0.6487 25 B :g500 0.1052 27 B :g500 0.2061 28 B :g500 -0.1052 29 B :g500 -0.2061 46 F :dxx -0.5573 47 F :dyy 0.5573 52 F :fxxz 0.0814 53 F :fyyz -0.0814 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px 1.0352 -0.0062 -0.2490 -0.2568 0.8823 -0.8574 -0.3152 2 B :px -0.2600 -0.5740 1.8625 -0.1076 4.1396 0.0365 -3.8560 3 B :px -0.5654 2.5096 -0.8715 9.4595 1.0678 11.6598 -8.8002 4 B :px -0.2581 -1.5580 0.5854 -1.4896 0.3143 -0.6269 0.7491 5 B :dxz 0.0565 0.0191 0.4226 0.3115 0.1430 -0.3297 -1.6950 6 B :dxz 0.0329 -0.0033 -0.5962 -0.1766 2.6084 4.1775 2.9794 7 B :dxz 0.0005 -0.1019 1.6210 1.2856 2.5716 1.0567 -1.6063 8 B :fxxx 0.0126 -0.0181 -0.0264 -0.0901 -0.0428 -0.0945 0.2201 9 B :fxyy 0.0126 -0.0181 -0.0264 -0.0901 -0.0428 -0.0945 0.2201 10 B :fxzz 0.0336 -0.0138 0.0714 -0.0135 0.0841 -0.0522 -0.1546 11 B :fxxx 0.0161 -0.2724 0.1658 -0.8050 0.5235 -0.8262 1.0775 12 B :fxyy 0.0161 -0.2724 0.1658 -0.8050 0.5235 -0.8262 1.0775 13 B :fxzz 0.0239 -0.2903 0.4504 -0.5979 1.1069 -0.5451 0.1039 14 B :g500 0.0010 -0.0001 0.1133 0.0692 -0.0784 -0.2571 -0.4495 15 B :g500 0.0010 -0.0001 0.1133 0.0692 -0.0784 -0.2571 -0.4495 16 B :g500 0.0054 -0.0017 0.1443 0.0880 -0.0410 -0.2606 -0.5546 17 F :px 0.9681 0.1596 0.1129 -0.3473 -0.0827 0.4260 -0.2906 18 F :px -0.0019 -0.0247 0.1864 0.0853 0.2998 0.0017 -0.5927 19 F :px -0.2020 0.0869 -1.8481 -1.3592 -3.0961 -0.6865 6.7022 20 F :px -0.1567 0.1557 -1.7812 -2.1773 -8.4237 -6.2560 3.4267 21 F :dxz -0.0079 -0.0001 0.0082 0.0085 0.0067 0.0206 -0.0203 22 F :dxz -0.0621 -0.0095 0.0181 0.0251 -0.0487 -0.0542 -0.0187 23 F :dxz -0.0081 0.0126 0.4046 0.4160 0.7637 0.5948 -1.4854 27 F :fxxx 0.0040 -0.0103 0.0813 0.0417 0.1353 0.0062 -0.2706 28 F :fxyy 0.0040 -0.0103 0.0813 0.0417 0.1353 0.0062 -0.2706 29 F :fxzz 0.0151 -0.0137 0.0600 -0.0020 0.0664 -0.0727 -0.1531 30 F :g500 0.0044 0.0011 0.0032 0.0024 0.0101 0.0123 -0.0168 31 F :g500 0.0044 0.0011 0.0032 0.0024 0.0101 0.0123 -0.0168 32 F :g500 -0.0004 0.0010 0.0056 0.0088 0.0134 0.0143 -0.0301 Orbital 8 9 10 11 1 B :px -0.0000 -0.9671 0.6618 -0.0774 2 B :px -0.0000 6.2633 5.7389 4.7409 3 B :px 0.0000 -2.6052 6.2116 9.1418 4 B :px 0.0000 0.9599 -0.4119 -0.4363 5 B :dxz -0.0000 0.1425 -0.2020 0.3291 6 B :dxz 0.0000 4.5200 9.1536 1.9770 7 B :dxz -0.0000 1.9148 1.1187 0.7544 8 B :fxxx 0.0271 -0.0025 -0.1601 -0.2791 9 B :fxyy -0.0814 -0.0025 -0.1601 -0.2791 10 B :fxzz 0.0000 0.2627 0.2641 -0.2939 11 B :fxxx -0.2180 1.0458 -0.4367 -0.9571 12 B :fxyy 0.6539 1.0458 -0.4367 -0.9571 13 B :fxzz 0.0000 2.6596 1.5511 -1.1183 14 B :g500 -0.0050 -0.1328 -0.4565 -0.0863 15 B :g500 0.0151 -0.1328 -0.4565 -0.0863 16 B :g500 -0.0000 -0.0017 -0.2872 -0.1943 17 F :px 0.0000 -0.0478 -0.5168 -0.4673 18 F :px -0.0000 1.1662 1.4756 -0.6928 19 F :px 0.0000 -7.9956 -11.5082 1.0298 20 F :px -0.0000 -7.9311 -7.0212 -4.3612 21 F :dxz -0.0000 0.0329 0.0362 0.0497 22 F :dxz 0.0000 0.0355 -0.1046 0.0264 23 F :dxz -0.0000 0.9262 0.4489 3.0127 24 F :fxxx -0.0012 0.0125 0.0202 -0.0143 25 F :fxyy 0.0036 0.0125 0.0202 -0.0143 26 F :fxzz 0.0000 0.0033 0.0181 -0.0081 27 F :fxxx 0.0004 0.4871 0.6886 -0.2605 28 F :fxyy -0.0013 0.4871 0.6886 -0.2605 29 F :fxzz 0.0000 0.4672 0.6301 -0.6051 30 F :g500 0.0020 0.0134 0.0463 0.0089 31 F :g500 -0.0060 0.0134 0.0463 0.0089 32 F :g500 -0.0000 0.0149 0.0425 0.0377 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py 1.0352 -0.0062 -0.2490 -0.2568 0.8823 -0.8574 -0.3152 2 B :py -0.2600 -0.5740 1.8625 -0.1076 4.1396 0.0365 -3.8560 3 B :py -0.5654 2.5096 -0.8715 9.4595 1.0678 11.6598 -8.8002 4 B :py -0.2581 -1.5580 0.5854 -1.4896 0.3143 -0.6269 0.7491 5 B :dyz 0.0565 0.0191 0.4226 0.3115 0.1430 -0.3297 -1.6950 6 B :dyz 0.0329 -0.0033 -0.5962 -0.1766 2.6084 4.1775 2.9794 7 B :dyz 0.0005 -0.1019 1.6210 1.2856 2.5716 1.0567 -1.6063 8 B :fxxy 0.0126 -0.0181 -0.0264 -0.0901 -0.0428 -0.0945 0.2201 9 B :fyyy 0.0126 -0.0181 -0.0264 -0.0901 -0.0428 -0.0945 0.2201 10 B :fyzz 0.0336 -0.0138 0.0714 -0.0135 0.0841 -0.0522 -0.1546 11 B :fxxy 0.0161 -0.2724 0.1658 -0.8050 0.5235 -0.8262 1.0775 12 B :fyyy 0.0161 -0.2724 0.1658 -0.8050 0.5235 -0.8262 1.0775 13 B :fyzz 0.0239 -0.2903 0.4504 -0.5979 1.1069 -0.5451 0.1039 14 B :g500 0.0010 -0.0001 0.1133 0.0692 -0.0784 -0.2571 -0.4495 15 B :g500 0.0010 -0.0001 0.1133 0.0692 -0.0784 -0.2571 -0.4495 16 B :g500 0.0054 -0.0017 0.1443 0.0880 -0.0410 -0.2606 -0.5546 17 F :py 0.9681 0.1596 0.1129 -0.3473 -0.0827 0.4260 -0.2906 18 F :py -0.0019 -0.0247 0.1864 0.0853 0.2998 0.0017 -0.5927 19 F :py -0.2020 0.0869 -1.8481 -1.3592 -3.0961 -0.6865 6.7022 20 F :py -0.1567 0.1557 -1.7812 -2.1773 -8.4237 -6.2560 3.4267 21 F :dyz -0.0079 -0.0001 0.0082 0.0085 0.0067 0.0206 -0.0203 22 F :dyz -0.0621 -0.0095 0.0181 0.0251 -0.0487 -0.0542 -0.0187 23 F :dyz -0.0081 0.0126 0.4046 0.4160 0.7637 0.5948 -1.4854 27 F :fxxy 0.0040 -0.0103 0.0813 0.0417 0.1353 0.0062 -0.2706 28 F :fyyy 0.0040 -0.0103 0.0813 0.0417 0.1353 0.0062 -0.2706 29 F :fyzz 0.0151 -0.0137 0.0600 -0.0020 0.0664 -0.0727 -0.1531 30 F :g500 0.0044 0.0011 0.0032 0.0024 0.0101 0.0123 -0.0168 31 F :g500 0.0044 0.0011 0.0032 0.0024 0.0101 0.0123 -0.0168 32 F :g500 -0.0004 0.0010 0.0056 0.0088 0.0134 0.0143 -0.0301 Orbital 8 9 10 11 1 B :py -0.0000 -0.9671 0.6618 -0.0774 2 B :py -0.0000 6.2633 5.7389 4.7409 3 B :py 0.0000 -2.6052 6.2116 9.1418 4 B :py 0.0000 0.9599 -0.4119 -0.4363 5 B :dyz -0.0000 0.1425 -0.2020 0.3291 6 B :dyz 0.0000 4.5200 9.1536 1.9770 7 B :dyz 0.0000 1.9148 1.1187 0.7544 8 B :fxxy -0.0814 -0.0025 -0.1601 -0.2791 9 B :fyyy 0.0271 -0.0025 -0.1601 -0.2791 10 B :fyzz 0.0000 0.2627 0.2641 -0.2939 11 B :fxxy 0.6539 1.0458 -0.4367 -0.9571 12 B :fyyy -0.2180 1.0458 -0.4367 -0.9571 13 B :fyzz -0.0000 2.6596 1.5511 -1.1183 14 B :g500 0.0151 -0.1328 -0.4565 -0.0863 15 B :g500 -0.0050 -0.1328 -0.4565 -0.0863 16 B :g500 -0.0000 -0.0017 -0.2872 -0.1943 17 F :py -0.0000 -0.0478 -0.5168 -0.4673 18 F :py 0.0000 1.1662 1.4756 -0.6928 19 F :py -0.0000 -7.9956 -11.5082 1.0298 20 F :py 0.0000 -7.9311 -7.0212 -4.3612 21 F :dyz 0.0000 0.0329 0.0362 0.0497 22 F :dyz 0.0000 0.0355 -0.1046 0.0264 23 F :dyz -0.0000 0.9262 0.4489 3.0127 24 F :fxxy 0.0036 0.0125 0.0202 -0.0143 25 F :fyyy -0.0012 0.0125 0.0202 -0.0143 26 F :fyzz -0.0000 0.0033 0.0181 -0.0081 27 F :fxxy -0.0013 0.4871 0.6886 -0.2605 28 F :fyyy 0.0004 0.4871 0.6886 -0.2605 29 F :fyzz 0.0000 0.4672 0.6301 -0.6051 30 F :g500 -0.0060 0.0134 0.0463 0.0089 31 F :g500 0.0020 0.0134 0.0463 0.0089 32 F :g500 -0.0000 0.0149 0.0425 0.0377 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :dxy -0.2834 -0.4914 -0.6340 0.0681 1.9665 -0.0000 -0.5442 2 B :dxy 1.5187 4.2203 2.1912 4.2462 -5.5675 0.0000 0.2597 3 B :dxy -1.3268 -1.0284 -0.5125 -0.4741 0.7302 -0.0000 -0.0553 4 B :fxyz -0.0148 0.0770 -0.2047 0.7290 0.6175 -0.0000 -0.0399 5 B :fxyz -0.0683 0.6080 -1.2974 1.1724 0.6644 -0.0000 -0.7582 6 B :g500 -0.1288 -0.3062 -0.2104 -0.2418 0.6971 -0.2896 -0.0076 7 B :g500 -0.1288 -0.3062 -0.2104 -0.2418 0.6971 0.2896 -0.0076 8 B :g500 -0.1409 -0.2239 -0.4123 0.0993 0.9342 -0.0000 -1.0127 9 F :dxy -0.0028 0.0093 0.0057 -0.0480 -0.0093 0.0000 0.0465 10 F :dxy -0.0076 0.0340 -0.0104 -0.0371 0.0486 -0.0000 -0.0931 11 F :dxy 0.0403 -0.3352 1.1146 -3.3415 -2.1858 0.0000 1.6377 12 F :fxyz 0.0017 -0.0065 0.0104 -0.0200 -0.0251 0.0000 0.0037 13 F :fxyz -0.0093 0.0520 -0.1628 0.4542 0.3123 -0.0000 -0.2079 14 F :g500 0.0001 -0.0003 0.0035 -0.0088 -0.0068 0.0050 0.0430 15 F :g500 0.0001 -0.0003 0.0035 -0.0088 -0.0068 -0.0050 0.0430 16 F :g500 0.0001 0.0005 0.0119 -0.0465 -0.0302 0.0000 0.0361 Orbital 8 9 10 1 B :dxy -1.2424 -0.2471 -1.0992 2 B :dxy -2.4166 5.2194 -0.7378 3 B :dxy 0.1491 -0.5044 0.0236 4 B :fxyz -2.4127 -0.7717 -0.3731 5 B :fxyz -0.8552 -0.1651 -0.4429 6 B :g500 0.1327 -0.7029 -0.0443 7 B :g500 0.1327 -0.7029 -0.0443 8 B :g500 -0.9317 -0.9365 0.1226 9 F :dxy 0.0330 0.0507 -0.1205 10 F :dxy -0.3507 -0.0457 -0.0362 11 F :dxy 4.3556 1.1094 1.9509 12 F :fxyz 0.0331 0.0078 0.0948 13 F :fxyz -0.8590 -0.4370 -1.5670 14 F :g500 0.0514 0.0309 -0.0741 15 F :g500 0.0514 0.0309 -0.0741 16 F :g500 0.1218 0.0452 -0.0405 Total CPU time used in SIRIUS : 2.53 seconds Total wall time used in SIRIUS : 0.89 seconds Date and time (Linux) : Wed Jan 22 09:39:27 2020 Host name : nazare040.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster MP2 energy : -121.3846977546609338 Iter. 1: Coupled cluster CC2 energy : -121.3846833085785590 Iter. 2: Coupled cluster CC2 energy : -121.3862924541168411 Iter. 3: Coupled cluster CC2 energy : -121.3864305995487882 Iter. 4: Coupled cluster CC2 energy : -121.3863722332297215 Iter. 5: Coupled cluster CC2 energy : -121.3863657131663558 Iter. 6: Coupled cluster CC2 energy : -121.3863689500298477 Iter. 7: Coupled cluster CC2 energy : -121.3863690703402938 Iter. 8: Coupled cluster CC2 energy : -121.3863689386616471 Iter. 9: Coupled cluster CC2 energy : -121.3863689597853579 Iter. 10: Coupled cluster CC2 energy : -121.3863689611741421 CC2 energy converged to within 0.10D-07 is -121.386368961174 Final 2-norm of the CC vector function: 4.32479977D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -120.9627686455 Total MP2 energy: -121.3846977547 Total CC2 energy: -121.3863689612 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.221 Start vector guessed from diagonal ... selected element no.222 Start vector guessed from diagonal ... selected element no.223 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2530387614 6.8855349569 2 0.3320539226 9.0356468670 3 0.4806740428 13.0798060594 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -121.133330199757268 @@ 1 2 -121.054315038547628 @@ 1 3 -120.905694918337119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5690 % Double Excitation Contribution : 2.4310 % ||T1||/||T2|| : 6.3352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.974041 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.068924 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.056581 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.054061 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.038909 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.031379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.197554 Printed all double excitations greater than 0.031183 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7222 % Double Excitation Contribution : 2.2778 % ||T1||/||T2|| : 6.5499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.977617 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.055461 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.086183 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.035466 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.039590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197709 Printed all double excitations greater than 0.030185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4743 % Double Excitation Contribution : 2.5257 % ||T1||/||T2|| : 6.2123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.974719 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.035440 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.075909 | | 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | -0.033653 | | 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.032701 | | 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | -0.047706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.197458 Printed all double excitations greater than 0.031785 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.221 Start vector guessed from diagonal ... selected element no.222 Start vector guessed from diagonal ... selected element no.223 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2352601785 6.4017551078 2 0.2971778166 8.0866197469 3 0.4461535184 12.1404548056 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -121.151108782625130 @@ 1 2 -121.089191144548209 @@ 1 3 -120.940215442780172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4925 % Double Excitation Contribution (+/-): 0.0858 % / 0.4217 % ||T1||/||T2|| : 14.0013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.960342 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.028819 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.025133 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.014954 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.015157 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.018787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.199492 Printed all double excitations greater than 0.014248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5848 % Double Excitation Contribution (+/-): 0.0570 % / 0.3582 % ||T1||/||T2|| : 15.4864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.964747 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.029315 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.017403 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.013772 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.023042 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.012933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.199584 Printed all double excitations greater than 0.012888 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5158 % Double Excitation Contribution (+/-): 0.0721 % / 0.4120 % ||T1||/||T2|| : 14.3369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.969266 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.032513 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.023035 | | 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | -0.014070 | | 1 1 1 1 | 8 3 5 5 | 228 223 | (-) 26101 | -0.014142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.199515 Printed all double excitations greater than 0.013916 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.127 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2633137307 7.1651310927 2 0.4543209709 12.3627024926 3 0.5317605591 14.4699408815 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -121.123055230516002 @@ 2 2 -120.932047990319674 @@ 2 3 -120.854608402068237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7561 % Double Excitation Contribution : 3.2439 % ||T1||/||T2|| : 5.4614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.974990 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.083159 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.081540 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.063656 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.037951 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.043743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196729 Printed all double excitations greater than 0.036022 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6395 % Double Excitation Contribution : 2.3605 % ||T1||/||T2|| : 6.4315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.978976 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.053223 | | 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.043261 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.040351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197625 Printed all double excitations greater than 0.030728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8085 % Double Excitation Contribution : 3.1915 % ||T1||/||T2|| : 5.5076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.967816 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.072130 | | 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.057835 | | 1 1 2 1 | 41 24 1 4 | 196 189 | 42684 | 0.042178 | | 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | -0.057834 | | 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | -0.041734 | | 1 1 2 1 | 47 24 1 4 | 202 189 | 42690 | -0.041983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196783 Printed all double excitations greater than 0.035730 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.127 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2289267580 6.2294139686 2 0.3868423272 10.5265151948 3 0.5176766016 14.0866969040 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -121.157442203149159 @@ 2 2 -120.999526633949685 @@ 2 3 -120.868692359524559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5992 % Double Excitation Contribution (+/-): 0.0588 % / 0.3420 % ||T1||/||T2|| : 15.7638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.926696 | | 2 1 | 2 5 | 126 | | 0.296854 | | 2 1 | 3 5 | 127 | | -0.209252 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.019657 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.025663 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.015919 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.014210 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.014088 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.014200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199599 Printed all double excitations greater than 0.012662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5324 % Double Excitation Contribution (+/-): 0.0700 % / 0.3976 % ||T1||/||T2|| : 14.5894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.329601 | | 2 1 | 2 5 | 126 | | 0.898843 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.023156 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.020849 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.017059 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.015903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.199532 Printed all double excitations greater than 0.013677 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4247 % Double Excitation Contribution (+/-): 0.0757 % / 0.4996 % ||T1||/||T2|| : 13.1463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.242861 | | 2 1 | 3 5 | 127 | | 0.946786 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.023360 | | 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.031937 | | 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | 0.017693 | | 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | 0.016389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199424 Printed all double excitations greater than 0.015170 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.127 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2633137307 7.1651310927 2 0.4543209709 12.3627024926 3 0.5317605591 14.4699408815 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -121.123055230516059 @@ 3 2 -120.932047990319646 @@ 3 3 -120.854608402069289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7561 % Double Excitation Contribution : 3.2439 % ||T1||/||T2|| : 5.4614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.974990 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.083159 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.081540 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.063656 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.037951 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.043743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.196729 Printed all double excitations greater than 0.036022 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6395 % Double Excitation Contribution : 2.3605 % ||T1||/||T2|| : 6.4315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.978976 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.053223 | | 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.043261 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.040351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197625 Printed all double excitations greater than 0.030728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8085 % Double Excitation Contribution : 3.1915 % ||T1||/||T2|| : 5.5076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.967816 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.072130 | | 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.057835 | | 1 1 3 1 | 25 24 1 4 | 196 189 | 42684 | 0.042178 | | 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | -0.057834 | | 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | -0.041734 | | 1 1 3 1 | 31 24 1 4 | 202 189 | 42690 | -0.041983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196783 Printed all double excitations greater than 0.035730 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.127 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2289267580 6.2294139686 2 0.3868423272 10.5265151948 3 0.5176766016 14.0866969040 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -121.157442203149174 @@ 3 2 -120.999526633949699 @@ 3 3 -120.868692359525596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5992 % Double Excitation Contribution (+/-): 0.0588 % / 0.3420 % ||T1||/||T2|| : 15.7638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.926696 | | 3 1 | 2 5 | 126 | | 0.296854 | | 3 1 | 3 5 | 127 | | -0.209252 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.019657 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.025663 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.015919 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.014210 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.014088 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.014200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199599 Printed all double excitations greater than 0.012662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5324 % Double Excitation Contribution (+/-): 0.0700 % / 0.3976 % ||T1||/||T2|| : 14.5894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.329601 | | 3 1 | 2 5 | 126 | | 0.898843 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.023156 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.020849 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.017059 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.015903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.199532 Printed all double excitations greater than 0.013677 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4247 % Double Excitation Contribution (+/-): 0.0757 % / 0.4996 % ||T1||/||T2|| : 13.1463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.242861 | | 3 1 | 3 5 | 127 | | 0.946786 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.023360 | | 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.031937 | | 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | 0.017693 | | 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | 0.016389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199424 Printed all double excitations greater than 0.015170 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4671205474 12.7109966868 2 0.8453288953 23.0025693540 3 0.9144468284 24.8833639878 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -120.919248413807409 @@ 4 2 -120.541040065865317 @@ 4 3 -120.471922132752226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4660 % Double Excitation Contribution : 3.5340 % ||T1||/||T2|| : 5.2246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.979099 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.070075 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.064110 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.055158 | | 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | -0.063547 | | 4 1 1 1 | 6 44 5 3 | 70 154 | 72872 | -0.039994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.196434 Printed all double excitations greater than 0.037598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8019 % Double Excitation Contribution : 5.1981 % ||T1||/||T2|| : 4.2706 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 | | -0.963811 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 16 6 1 3 | 16 116 | 67422 | -0.050583 | | 4 1 1 1 | 4 6 5 3 | 68 116 | 67474 | -0.053788 | | 4 1 1 1 | 8 6 5 3 | 72 116 | 67478 | 0.055849 | | 4 1 1 1 | 13 7 1 3 | 13 117 | 67561 | 0.051707 | | 2 1 3 1 | 13 6 1 3 | 124 116 | 67530 | 0.051707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.194733 Printed all double excitations greater than 0.045599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8284 % Double Excitation Contribution : 98.1716 % ||T1||/||T2|| : 0.1365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.069778 | | 3 2 | 1 1 | 81 | | -0.069792 | | 4 1 | 1 5 | 65 | | -0.063655 | | 4 1 | 2 5 | 66 | | 0.063032 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.990348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.027044 Printed all double excitations greater than 0.198163 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4540074765 12.3541718771 2 0.8457364885 23.0136605301 3 0.9128372408 24.8395648801 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -120.932361484677784 @@ 4 2 -120.540632472632026 @@ 4 3 -120.473531720390440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5536 % Double Excitation Contribution (+/-): 0.0644 % / 0.3820 % ||T1||/||T2|| : 14.9331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.991516 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.022451 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.024849 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.018881 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.013810 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.015900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199553 Printed all double excitations greater than 0.013363 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0901 % Double Excitation Contribution (+/-): 0.5892 % / 1.3206 % ||T1||/||T2|| : 7.1665 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 | | -0.979978 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 8 6 5 3 | 72 116 | (-) 67478 | -0.028380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198081 Printed all double excitations greater than 0.027640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6757 % Double Excitation Contribution (+/-): 0.0203 % / 96.3040 % ||T1||/||T2|| : 0.1953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.132586 | | 3 2 | 1 1 | 81 | | 0.132602 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.981117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9989 Printed all single excitations greater than 0.038344 Printed all double excitations greater than 0.196290 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -121.3863689611741421 Iter. 1: Coupled cluster CCSD energy : -121.3915072858686841 Iter. 2: Coupled cluster CCSD energy : -121.3959210197769210 Iter. 3: Coupled cluster CCSD energy : -121.3957156959909298 Iter. 4: Coupled cluster CCSD energy : -121.3955840191959510 Iter. 5: Coupled cluster CCSD energy : -121.3955892338736362 Iter. 6: Coupled cluster CCSD energy : -121.3955902132370710 Iter. 7: Coupled cluster CCSD energy : -121.3955896737085993 Iter. 8: Coupled cluster CCSD energy : -121.3955895557129310 Iter. 9: Coupled cluster CCSD energy : -121.3955895708567425 Iter. 10: Coupled cluster CCSD energy : -121.3955895638733722 CCSD energy converged to within 0.10D-07 is -121.395589563873 Final 2-norm of the CC vector function: 3.51488020D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -120.9627686455 Total RSTAR energy: -121.3863689612 Total CCSD energy: -121.3955895639 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2524200300 6.8686984174 2 0.3292173734 8.9584604367 3 0.4778354232 13.0025632894 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -121.143169533916648 @@ 1 2 -121.066372190455354 @@ 1 3 -120.917754140688004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3432 % Double Excitation Contribution : 3.6568 % ||T1||/||T2|| : 5.1329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.968042 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.077493 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.075738 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.073873 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.054661 | | 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.043057 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.050657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196309 Printed all double excitations greater than 0.038245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0355 % Double Excitation Contribution : 3.9645 % ||T1||/||T2|| : 4.9218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.969514 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.077600 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.108093 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.055750 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.072402 | | 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.042075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.195995 Printed all double excitations greater than 0.039822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6734 % Double Excitation Contribution : 4.3266 % ||T1||/||T2|| : 4.7024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.964788 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.047089 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.106479 | | 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | -0.043997 | | 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.044940 | | 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | -0.068493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.195626 Printed all double excitations greater than 0.041601 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2357450344 6.4149487077 2 0.2972165334 8.0876732844 3 0.4455373551 12.1236881506 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -121.159844529436313 @@ 1 2 -121.098373030455221 @@ 1 3 -120.950052208733922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2830 % Double Excitation Contribution (+/-): 0.0812 % / 0.6359 % ||T1||/||T2|| : 11.7670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.960981 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.036413 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.029216 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.019020 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.021458 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.026359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.199282 Printed all double excitations greater than 0.016936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3384 % Double Excitation Contribution (+/-): 0.0514 % / 0.6102 % ||T1||/||T2|| : 12.2533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.965695 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.039045 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.025345 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.020580 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.029893 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.019252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.199337 Printed all double excitations greater than 0.016268 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2121 % Double Excitation Contribution (+/-): 0.0680 % / 0.7199 % ||T1||/||T2|| : 11.2211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.968132 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.043247 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.033928 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.019717 | | 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | -0.022758 | | 1 1 1 1 | 8 3 5 5 | 228 223 | (-) 26101 | -0.019829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199210 Printed all double excitations greater than 0.017753 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2611153769 7.1053108450 2 0.4524075857 12.3106366342 3 0.5286427164 14.3851000668 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -121.134474186933730 @@ 2 2 -120.943181978165370 @@ 2 3 -120.866946847436125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0136 % Double Excitation Contribution : 4.9864 % ||T1||/||T2|| : 4.3652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.965491 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.097081 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.103749 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.076799 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.056007 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.062518 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.056000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.194950 Printed all double excitations greater than 0.044660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1659 % Double Excitation Contribution : 3.8341 % ||T1||/||T2|| : 5.0081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.971510 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.081415 | | 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.062582 | | 2 1 1 1 | 29 23 3 4 | 91 188 | 42353 | -0.041010 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.039467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196128 Printed all double excitations greater than 0.039162 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5213 % Double Excitation Contribution : 5.4787 % ||T1||/||T2|| : 4.1536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.955303 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.062265 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.094942 | | 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.074281 | | 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | -0.077612 | | 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | -0.052672 | | 1 1 2 1 | 47 24 1 4 | 202 189 | 42690 | -0.057326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.194444 Printed all double excitations greater than 0.046813 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2286803926 6.2227100255 2 0.3861327272 10.5072059963 3 0.5152650403 14.0210749818 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -121.166909171231964 @@ 2 2 -121.009456836658146 @@ 2 3 -120.880324523565989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3377 % Double Excitation Contribution (+/-): 0.0553 % / 0.6070 % ||T1||/||T2|| : 12.2468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.926876 | | 2 1 | 2 5 | 126 | | 0.292455 | | 2 1 | 3 5 | 127 | | -0.208981 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.027870 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.035666 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.022487 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.021047 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.021649 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.021415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199337 Printed all double excitations greater than 0.016277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2161 % Double Excitation Contribution (+/-): 0.0662 % / 0.7177 % ||T1||/||T2|| : 11.2501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.321948 | | 2 1 | 2 5 | 126 | | 0.900515 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.036811 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.030771 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.024797 | | 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.019012 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.019386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.199215 Printed all double excitations greater than 0.017708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9747 % Double Excitation Contribution (+/-): 0.0695 % / 0.9558 % ||T1||/||T2|| : 9.8253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.236561 | | 2 1 | 3 5 | 127 | | 0.946042 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.030019 | | 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.045560 | | 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | 0.023613 | | 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | 0.024150 | | 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | 0.021868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198972 Printed all double excitations greater than 0.020251 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2611153769 7.1053108450 2 0.4524075857 12.3106366342 3 0.5286427164 14.3851000667 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -121.134474186933815 @@ 3 2 -120.943181978165128 @@ 3 3 -120.866946847437220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0136 % Double Excitation Contribution : 4.9864 % ||T1||/||T2|| : 4.3652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.965491 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.097081 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.103749 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.076799 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.056007 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.062518 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.056000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.194950 Printed all double excitations greater than 0.044660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1659 % Double Excitation Contribution : 3.8341 % ||T1||/||T2|| : 5.0081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.971510 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.081415 | | 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.062582 | | 3 1 1 1 | 29 23 3 4 | 91 188 | 42353 | -0.041010 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.039467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196128 Printed all double excitations greater than 0.039162 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5213 % Double Excitation Contribution : 5.4787 % ||T1||/||T2|| : 4.1536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.955303 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.062265 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.094942 | | 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.074281 | | 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | -0.077612 | | 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | -0.052672 | | 1 1 3 1 | 31 24 1 4 | 202 189 | 42690 | -0.057326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.194444 Printed all double excitations greater than 0.046813 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2286803926 6.2227100254 2 0.3861327272 10.5072059963 3 0.5152650403 14.0210749817 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -121.166909171232007 @@ 3 2 -121.009456836658231 @@ 3 3 -120.880324523566657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3377 % Double Excitation Contribution (+/-): 0.0553 % / 0.6070 % ||T1||/||T2|| : 12.2468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.926876 | | 3 1 | 2 5 | 126 | | 0.292455 | | 3 1 | 3 5 | 127 | | -0.208981 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.027870 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.035666 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.022487 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.021047 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.021649 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.021415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199337 Printed all double excitations greater than 0.016277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2161 % Double Excitation Contribution (+/-): 0.0662 % / 0.7177 % ||T1||/||T2|| : 11.2501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.321948 | | 3 1 | 2 5 | 126 | | 0.900515 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.036811 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.030771 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.024797 | | 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.019012 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.019386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.199215 Printed all double excitations greater than 0.017708 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9747 % Double Excitation Contribution (+/-): 0.0695 % / 0.9558 % ||T1||/||T2|| : 9.8253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.236561 | | 3 1 | 3 5 | 127 | | 0.946042 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.030019 | | 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.045560 | | 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | 0.023613 | | 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | 0.024150 | | 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | 0.021868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198972 Printed all double excitations greater than 0.020251 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4602584519 12.5242695714 2 0.6875765050 18.7099084507 3 0.8418264201 22.9072621548 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -120.935331111940300 @@ 4 2 -120.708013058895006 @@ 4 3 -120.553763143798150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4107 % Double Excitation Contribution : 7.5893 % ||T1||/||T2|| : 3.4895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.957877 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.107215 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.082334 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.057161 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.082334 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.063733 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.057161 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.079850 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.076708 | | 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | -0.073260 | | 4 1 1 1 | 6 44 5 3 | 70 154 | 72872 | -0.055801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.192261 Printed all double excitations greater than 0.055097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3551 % Double Excitation Contribution : 96.6449 % ||T1||/||T2|| : 0.1863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.049750 | | 3 2 | 1 1 | 81 | | -0.049750 | | 4 1 | 1 5 | 65 | | -0.154843 | | 4 1 | 3 5 | 67 | | -0.058006 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.723283 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.359275 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.215817 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.359275 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.215817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.036634 Printed all double excitations greater than 0.196616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.2864 % Double Excitation Contribution : 86.7136 % ||T1||/||T2|| : 0.3914 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 | | 0.302653 | | 4 1 | 1 5 | 65 | | 0.101735 | | 4 1 | 3 5 | 67 | | 0.145113 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.411575 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.349589 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.349718 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.494081 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.248640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9181 Printed all single excitations greater than 0.072901 Printed all double excitations greater than 0.186240 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4517317768 12.2922469383 2 0.6650694439 18.0974601648 3 0.7953169442 21.6416749383 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -120.943857787076780 @@ 4 2 -120.730520119952303 @@ 4 3 -120.600272619637764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1414 % Double Excitation Contribution (+/-): 0.0626 % / 0.7960 % ||T1||/||T2|| : 10.7454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.989578 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.035022 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.038594 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.028845 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.022573 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.021708 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.024936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.199140 Printed all double excitations greater than 0.018533 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0878 % Double Excitation Contribution (+/-): 0.1613 % / 97.7509 % ||T1||/||T2|| : 0.1460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.094193 | | 2 3 | 2 1 | 113 | | -0.030157 | | 3 2 | 1 1 | 81 | | 0.094193 | | 3 2 | 2 1 | 82 | | 0.030157 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.715364 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.381798 | | 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.225039 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.381798 | | 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.225039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.028899 Printed all double excitations greater than 0.197901 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.4691 % Double Excitation Contribution (+/-): 0.1631 % / 93.3679 % ||T1||/||T2|| : 0.2630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.140232 | | 3 2 | 1 1 | 81 | | 0.140232 | | 4 1 | 1 5 | 65 | | 0.105188 | | 4 1 | 2 5 | 66 | | -0.065939 | | 4 1 | 3 5 | 67 | | -0.081556 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.606209 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.606209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8924 Printed all single excitations greater than 0.050869 Printed all double excitations greater than 0.193423 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -121.3955895638733722 Iter. 1: Coupled cluster CC3 energy : -121.4041180248459710 Iter. 2: Coupled cluster CC3 energy : -121.4041767969687697 Iter. 3: Coupled cluster CC3 energy : -121.4043499660285903 Iter. 4: Coupled cluster CC3 energy : -121.4043752452660243 Iter. 5: Coupled cluster CC3 energy : -121.4043681377607413 Iter. 6: Coupled cluster CC3 energy : -121.4043679212173004 Iter. 7: Coupled cluster CC3 energy : -121.4043683700862886 Iter. 8: Coupled cluster CC3 energy : -121.4043682882623756 Iter. 9: Coupled cluster CC3 energy : -121.4043682889873139 CC3 energy converged to within 0.10D-07 is -121.404368288987 Final 2-norm of the CC vector function: 4.58200060D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -120.9627686455 Total RSTAR energy: -121.3955895639 Total CC3 energy: -121.4043682890 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.477835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2514594244 6.8425590106 2 0.3279433465 8.9237924020 3 0.4765315906 12.9670841993 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -121.152908864586095 @@ 1 2 -121.076424942438706 @@ 1 3 -120.927836698412634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6479 % Double Excitation Contribution : 4.3521 % ||T1||/||T2|| : 4.6880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.964383 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.087228 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.081726 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.079759 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.061029 | | 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.044107 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.052584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195599 Printed all double excitations greater than 0.041724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5545 % Double Excitation Contribution : 4.4455 % ||T1||/||T2|| : 4.6362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.967405 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.083423 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.114623 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.058318 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.075950 | | 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.042587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.195504 Printed all double excitations greater than 0.042169 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9028 % Double Excitation Contribution : 5.0972 % ||T1||/||T2|| : 4.3149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.960640 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.048151 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.113981 | | 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | -0.046168 | | 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.046131 | | 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | -0.071007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.194836 Printed all double excitations greater than 0.045154 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= 0.476532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251459 6.842555 2 0.327943 8.923790 3 0.476532 12.967088 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -120.927836559362930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6479 % Double Excitation Contribution : 4.3521 % ||T1||/||T2|| : 4.6880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.964383 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.087228 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.081726 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.079759 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.061029 | | 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.044107 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.052584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195599 Printed all double excitations greater than 0.041724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5545 % Double Excitation Contribution : 4.4455 % ||T1||/||T2|| : 4.6362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.967405 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.083423 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.114623 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.058318 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.075950 | | 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.042586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.195504 Printed all double excitations greater than 0.042169 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9028 % Double Excitation Contribution : 5.0972 % ||T1||/||T2|| : 4.3149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.960640 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.048151 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.113981 | | 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | -0.046168 | | 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.046131 | | 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | -0.071007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.194836 Printed all double excitations greater than 0.045154 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= 0.327943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251498 6.843596 2 0.327971 8.924542 Converged root to diff. -0.000028 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -121.076397412998020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6826 % Double Excitation Contribution : 4.3174 % ||T1||/||T2|| : 4.7076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.964570 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.086689 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.081408 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.079466 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.060747 | | 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.044081 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.052519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195635 Printed all double excitations greater than 0.041557 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5749 % Double Excitation Contribution : 4.4251 % ||T1||/||T2|| : 4.6474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.967505 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.083153 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.114314 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.058235 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.075857 | | 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.042573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.195525 Printed all double excitations greater than 0.042072 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.251498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251517 6.844129 Converged root to diff. -0.000020 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -121.152851161689895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6997 % Double Excitation Contribution : 4.3003 % ||T1||/||T2|| : 4.7174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.964663 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.086426 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.081253 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.079314 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.060597 | | 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.044065 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.052476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195652 Printed all double excitations greater than 0.041474 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.445537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2356523898 6.4124277196 2 0.2976423596 8.0992606041 3 0.4453097787 12.1174954806 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -121.168715899159139 @@ 1 2 -121.106725929392567 @@ 1 3 -120.959058510289267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1531 % Double Excitation Contribution (+/-): 0.0997 % / 0.7472 % ||T1||/||T2|| : 10.8202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.960931 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.040190 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.031831 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.019920 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.022567 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.199151 Printed all double excitations greater than 0.018406 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2383 % Double Excitation Contribution (+/-): 0.0639 % / 0.6978 % ||T1||/||T2|| : 11.4143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.966833 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.042753 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.026817 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.022358 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.030864 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.019805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.199237 Printed all double excitations greater than 0.017455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0657 % Double Excitation Contribution (+/-): 0.0832 % / 0.8511 % ||T1||/||T2|| : 10.2970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.967975 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.048173 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.036124 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.021458 | | 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | -0.023534 | | 1 1 1 1 | 8 3 5 5 | 228 223 | (-) 26101 | -0.020265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.199063 Printed all double excitations greater than 0.019332 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= 0.445310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235652 6.412424 2 0.297642 8.099257 3 0.445310 12.117493 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -120.959058602746509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1531 % Double Excitation Contribution (+/-): 0.0997 % / 0.7472 % ||T1||/||T2|| : 10.8202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.960931 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.040190 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.031831 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.019920 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.022567 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.199151 Printed all double excitations greater than 0.018406 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2383 % Double Excitation Contribution (+/-): 0.0639 % / 0.6978 % ||T1||/||T2|| : 11.4143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.966833 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.042753 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.026817 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.022358 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.030864 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.019805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.199237 Printed all double excitations greater than 0.017455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0657 % Double Excitation Contribution (+/-): 0.0832 % / 0.8511 % ||T1||/||T2|| : 10.2970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.967975 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.048173 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.036124 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.021458 | | 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | -0.023534 | | 1 1 1 1 | 8 3 5 5 | 228 223 | (-) 26101 | -0.020265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.199063 Printed all double excitations greater than 0.019332 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= 0.297642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235659 6.412619 2 0.297622 8.098708 Converged root to diff. 0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -121.106746224866910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1589 % Double Excitation Contribution (+/-): 0.0989 % / 0.7422 % ||T1||/||T2|| : 10.8578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.960970 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.039995 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.031698 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.019884 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.022526 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.018342 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2423 % Double Excitation Contribution (+/-): 0.0633 % / 0.6944 % ||T1||/||T2|| : 11.4446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.966816 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.042586 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.026763 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.022301 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.030830 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.019793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.199241 Printed all double excitations greater than 0.017409 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.235659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235663 6.412709 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -121.168705563931923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1609 % Double Excitation Contribution (+/-): 0.0986 % / 0.7405 % ||T1||/||T2|| : 10.8711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.960989 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.039933 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.031653 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.019870 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.022512 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.018320 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.528643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2601696325 7.0795758296 2 0.4513102272 12.2807759911 3 0.5272770362 14.3479380159 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -121.144198656491042 @@ 2 2 -120.953058061755016 @@ 2 3 -120.877091252832855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2403 % Double Excitation Contribution : 5.7597 % ||T1||/||T2|| : 4.0450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.961293 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.108135 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.110990 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.081720 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.060418 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.064547 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.057580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.194155 Printed all double excitations greater than 0.047999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5758 % Double Excitation Contribution : 4.4242 % ||T1||/||T2|| : 4.6479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.968453 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.087797 | | 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.065037 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.051543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.195526 Printed all double excitations greater than 0.042067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3394 % Double Excitation Contribution : 6.6606 % ||T1||/||T2|| : 3.7435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.948818 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.070422 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.112878 | | 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.084138 | | 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | -0.083757 | | 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | -0.056658 | | 1 1 2 1 | 47 24 1 4 | 202 189 | 42690 | -0.059029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.193225 Printed all double excitations greater than 0.051616 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= 0.527277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260170 7.079578 2 0.451311 12.280785 3 0.527278 14.347955 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -120.877090638693915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2403 % Double Excitation Contribution : 5.7597 % ||T1||/||T2|| : 4.0450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.961293 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.108135 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.110990 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.081720 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.060418 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.064547 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.057580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.194155 Printed all double excitations greater than 0.047999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5758 % Double Excitation Contribution : 4.4242 % ||T1||/||T2|| : 4.6479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.968453 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.087797 | | 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.065037 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.051543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.195526 Printed all double excitations greater than 0.042067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3394 % Double Excitation Contribution : 6.6606 % ||T1||/||T2|| : 3.7435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.948818 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.070422 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.112877 | | 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | -0.084138 | | 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | -0.083757 | | 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | -0.056658 | | 1 1 2 1 | 47 24 1 4 | 202 189 | 42690 | -0.059029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.193225 Printed all double excitations greater than 0.051616 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= 0.451311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260183 7.079942 2 0.451335 12.281457 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -120.953033018897727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2600 % Double Excitation Contribution : 5.7400 % ||T1||/||T2|| : 4.0524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.961401 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.107826 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.110796 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.081586 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.060321 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.064517 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.057551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.194175 Printed all double excitations greater than 0.047916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5897 % Double Excitation Contribution : 4.4103 % ||T1||/||T2|| : 4.6556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.968526 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.087665 | | 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.065011 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.051214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.195540 Printed all double excitations greater than 0.042001 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.260183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260219 7.080906 Converged root to diff. -0.000035 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -121.144149778389703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3051 % Double Excitation Contribution : 5.6949 % ||T1||/||T2|| : 4.0694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.961652 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.107117 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.110370 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | -0.081286 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.060089 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.064455 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.057479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.194222 Printed all double excitations greater than 0.047728 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.515265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2289625272 6.2303872974 2 0.3861237232 10.5069609852 3 0.5146451908 14.0042080182 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -121.175405761785100 @@ 2 2 -121.018244565765343 @@ 2 3 -120.889723098205067 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2331 % Double Excitation Contribution (+/-): 0.0676 % / 0.6994 % ||T1||/||T2|| : 11.3750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.926838 | | 2 1 | 2 5 | 126 | | 0.290511 | | 2 1 | 3 5 | 127 | | -0.209478 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.030942 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.038293 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.024072 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.022554 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.022430 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.022106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199232 Printed all double excitations greater than 0.017515 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0746 % Double Excitation Contribution (+/-): 0.0804 % / 0.8450 % ||T1||/||T2|| : 10.3470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.319507 | | 2 1 | 2 5 | 126 | | 0.900515 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.041480 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.032781 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.026605 | | 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.020765 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.021626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.199072 Printed all double excitations greater than 0.019240 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7770 % Double Excitation Contribution (+/-): 0.0847 % / 1.1383 % ||T1||/||T2|| : 8.9869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.235833 | | 2 1 | 3 5 | 127 | | 0.945169 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.023890 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023339 | | 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.032093 | | 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.049585 | | 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | 0.024960 | | 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | 0.025156 | | 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | 0.022559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198773 Printed all double excitations greater than 0.022118 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= 0.514645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228962 6.230380 2 0.386124 10.506955 3 0.514645 14.004203 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -120.889723291056285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2331 % Double Excitation Contribution (+/-): 0.0676 % / 0.6994 % ||T1||/||T2|| : 11.3750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.926838 | | 2 1 | 2 5 | 126 | | 0.290510 | | 2 1 | 3 5 | 127 | | -0.209477 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.030942 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.038293 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.024072 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.022554 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.022431 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.022106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199232 Printed all double excitations greater than 0.017515 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0746 % Double Excitation Contribution (+/-): 0.0804 % / 0.8450 % ||T1||/||T2|| : 10.3470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.319505 | | 2 1 | 2 5 | 126 | | 0.900516 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.041480 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.032781 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.026605 | | 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.020765 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.021626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.199072 Printed all double excitations greater than 0.019240 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7770 % Double Excitation Contribution (+/-): 0.0847 % / 1.1383 % ||T1||/||T2|| : 8.9869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.235832 | | 2 1 | 3 5 | 127 | | 0.945169 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.023890 | | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023339 | | 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | 0.032093 | | 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | -0.049585 | | 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | 0.024960 | | 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | 0.025156 | | 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | 0.022559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198773 Printed all double excitations greater than 0.022118 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= 0.386124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228956 6.230221 2 0.386139 10.507376 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -121.018229310396407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2368 % Double Excitation Contribution (+/-): 0.0670 % / 0.6962 % ||T1||/||T2|| : 11.4029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.926882 | | 2 1 | 2 5 | 126 | | 0.290488 | | 2 1 | 3 5 | 127 | | -0.209410 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.030825 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.038197 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.024015 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.022514 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.022418 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.022096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199235 Printed all double excitations greater than 0.017472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0800 % Double Excitation Contribution (+/-): 0.0798 % / 0.8402 % ||T1||/||T2|| : 10.3776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.319444 | | 2 1 | 2 5 | 126 | | 0.900586 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.041326 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.032715 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.026541 | | 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.020716 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.021500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.199078 Printed all double excitations greater than 0.019183 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.228956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228954 6.230159 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -121.175414167906780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2412 % Double Excitation Contribution (+/-): 0.0665 % / 0.6923 % ||T1||/||T2|| : 11.4365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.926949 | | 2 1 | 2 5 | 126 | | 0.290430 | | 2 1 | 3 5 | 127 | | -0.209312 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.030681 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.038082 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | 0.023944 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.022459 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.022398 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.022079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199240 Printed all double excitations greater than 0.017421 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.528643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2601696325 7.0795758296 2 0.4513102272 12.2807759911 3 0.5272770362 14.3479380159 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -121.144198656491071 @@ 3 2 -120.953058061754916 @@ 3 3 -120.877091252833935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2403 % Double Excitation Contribution : 5.7597 % ||T1||/||T2|| : 4.0450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.961293 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.108135 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.110990 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.081720 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.060418 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.064547 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.057580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.194155 Printed all double excitations greater than 0.047999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5758 % Double Excitation Contribution : 4.4242 % ||T1||/||T2|| : 4.6479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.968453 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.087797 | | 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.065037 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.051543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.195526 Printed all double excitations greater than 0.042067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3394 % Double Excitation Contribution : 6.6606 % ||T1||/||T2|| : 3.7435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.948818 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.070422 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.112878 | | 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.084138 | | 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | -0.083757 | | 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | -0.056658 | | 1 1 3 1 | 31 24 1 4 | 202 189 | 42690 | -0.059029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.193225 Printed all double excitations greater than 0.051616 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= 0.527277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260170 7.079578 2 0.451311 12.280785 3 0.527278 14.347955 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -120.877090638695023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2403 % Double Excitation Contribution : 5.7597 % ||T1||/||T2|| : 4.0450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.961293 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.108135 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.110990 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.081720 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.060418 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.064547 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.057580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.194155 Printed all double excitations greater than 0.047999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5758 % Double Excitation Contribution : 4.4242 % ||T1||/||T2|| : 4.6479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.968453 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.087797 | | 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.065037 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.051543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.195526 Printed all double excitations greater than 0.042067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3394 % Double Excitation Contribution : 6.6606 % ||T1||/||T2|| : 3.7435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.948818 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.070422 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.112877 | | 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | -0.084138 | | 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | -0.083757 | | 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | -0.056658 | | 1 1 3 1 | 31 24 1 4 | 202 189 | 42690 | -0.059029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.193225 Printed all double excitations greater than 0.051616 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= 0.451311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260183 7.079942 2 0.451335 12.281457 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -120.953033018897642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2600 % Double Excitation Contribution : 5.7400 % ||T1||/||T2|| : 4.0524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.961401 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.107826 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.110796 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.081586 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.060321 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.064517 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.057551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.194175 Printed all double excitations greater than 0.047916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5897 % Double Excitation Contribution : 4.4103 % ||T1||/||T2|| : 4.6556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.968526 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.087665 | | 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | -0.065011 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.051214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.195540 Printed all double excitations greater than 0.042001 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.260183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260219 7.080906 Converged root to diff. -0.000035 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -121.144149778389746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3051 % Double Excitation Contribution : 5.6949 % ||T1||/||T2|| : 4.0694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.961652 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.107117 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.110370 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | -0.081286 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.060089 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.064455 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.057479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.194222 Printed all double excitations greater than 0.047728 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.515265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2289625272 6.2303872974 2 0.3861237232 10.5069609852 3 0.5146451908 14.0042080182 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -121.175405761785115 @@ 3 2 -121.018244565765315 @@ 3 3 -120.889723098206005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2331 % Double Excitation Contribution (+/-): 0.0676 % / 0.6994 % ||T1||/||T2|| : 11.3750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.926838 | | 3 1 | 2 5 | 126 | | 0.290511 | | 3 1 | 3 5 | 127 | | -0.209478 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.030942 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.038293 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.024072 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.022554 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.022430 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.022106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199232 Printed all double excitations greater than 0.017515 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0746 % Double Excitation Contribution (+/-): 0.0804 % / 0.8450 % ||T1||/||T2|| : 10.3470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.319507 | | 3 1 | 2 5 | 126 | | 0.900515 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.041480 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.032781 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.026605 | | 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.020765 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.021626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.199072 Printed all double excitations greater than 0.019240 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7770 % Double Excitation Contribution (+/-): 0.0847 % / 1.1383 % ||T1||/||T2|| : 8.9869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.235833 | | 3 1 | 3 5 | 127 | | 0.945169 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.023890 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023339 | | 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.032093 | | 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.049585 | | 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | 0.024960 | | 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | 0.025156 | | 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | 0.022559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198773 Printed all double excitations greater than 0.022118 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= 0.514645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228962 6.230380 2 0.386124 10.506955 3 0.514645 14.004203 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -120.889723291057209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2331 % Double Excitation Contribution (+/-): 0.0676 % / 0.6994 % ||T1||/||T2|| : 11.3750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.926838 | | 3 1 | 2 5 | 126 | | 0.290510 | | 3 1 | 3 5 | 127 | | -0.209477 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.030942 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.038293 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.024072 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.022554 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.022431 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.022106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199232 Printed all double excitations greater than 0.017515 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0746 % Double Excitation Contribution (+/-): 0.0804 % / 0.8450 % ||T1||/||T2|| : 10.3470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.319505 | | 3 1 | 2 5 | 126 | | 0.900516 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.041480 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.032781 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.026605 | | 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.020765 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.021626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.199072 Printed all double excitations greater than 0.019240 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7770 % Double Excitation Contribution (+/-): 0.0847 % / 1.1383 % ||T1||/||T2|| : 8.9869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.235832 | | 3 1 | 3 5 | 127 | | 0.945169 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.023890 | | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023339 | | 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | 0.032093 | | 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | -0.049585 | | 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | 0.024960 | | 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | 0.025156 | | 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | 0.022559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198773 Printed all double excitations greater than 0.022118 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= 0.386124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228956 6.230221 2 0.386139 10.507376 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -121.018229310396393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2368 % Double Excitation Contribution (+/-): 0.0670 % / 0.6962 % ||T1||/||T2|| : 11.4029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.926882 | | 3 1 | 2 5 | 126 | | 0.290488 | | 3 1 | 3 5 | 127 | | -0.209410 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.030825 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.038197 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.024015 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.022514 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.022418 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.022096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199235 Printed all double excitations greater than 0.017472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0800 % Double Excitation Contribution (+/-): 0.0798 % / 0.8402 % ||T1||/||T2|| : 10.3776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.319444 | | 3 1 | 2 5 | 126 | | 0.900586 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.041326 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.032715 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | 0.026541 | | 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.020716 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.021500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.199078 Printed all double excitations greater than 0.019183 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.228956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228954 6.230159 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -121.175414167906808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2412 % Double Excitation Contribution (+/-): 0.0665 % / 0.6923 % ||T1||/||T2|| : 11.4365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.926949 | | 3 1 | 2 5 | 126 | | 0.290430 | | 3 1 | 3 5 | 127 | | -0.209312 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.030681 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.038082 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | 0.023944 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.022459 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.022398 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.022079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199240 Printed all double excitations greater than 0.017421 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.841826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4576957116 12.4545338588 2 0.6384028864 17.3718262232 3 0.7404397317 20.1483900232 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -120.946672577417672 @@ 4 2 -120.765965402563879 @@ 4 3 -120.663928557304104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9478 % Double Excitation Contribution : 10.0522 % ||T1||/||T2|| : 2.9913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.944864 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.140614 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.099578 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.071370 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.099578 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.069701 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.071370 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.085484 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.079323 | | 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | -0.074903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.189682 Printed all double excitations greater than 0.063410 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.2390 % Double Excitation Contribution : 95.7610 % ||T1||/||T2|| : 0.2104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | -0.190103 | | 4 1 | 3 5 | 67 | | -0.044547 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.741263 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.325633 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.224941 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.325635 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.224942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.041178 Printed all double excitations greater than 0.195715 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6009 % Double Excitation Contribution : 99.3991 % ||T1||/||T2|| : 0.0778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.052803 | | 3 2 | 1 1 | 81 | | 0.052803 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.629066 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.629065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8928 Printed all single excitations greater than 0.015504 Printed all double excitations greater than 0.199398 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= 0.740440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457771 12.456596 2 0.639997 17.415211 3 0.741859 20.187003 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= 0.741859 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457771 12.456572 2 0.639976 17.414631 3 0.741840 20.186484 Converged root to diff. 0.000019 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -120.662528637188217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0396 % Double Excitation Contribution : 9.9604 % ||T1||/||T2|| : 3.0066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.945351 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.139194 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.099021 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.070898 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.099021 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.069583 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.070898 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.085319 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.079268 | | 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | -0.074861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.189778 Printed all double excitations greater than 0.063120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.2077 % Double Excitation Contribution : 95.7923 % ||T1||/||T2|| : 0.2096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | -0.188998 | | 4 1 | 3 5 | 67 | | -0.045115 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.739635 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.327561 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.225104 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.327561 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.225104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.041025 Printed all double excitations greater than 0.195747 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6092 % Double Excitation Contribution : 99.3908 % ||T1||/||T2|| : 0.0783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.053182 | | 3 2 | 1 1 | 81 | | 0.053183 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.628854 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.628854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8925 Printed all single excitations greater than 0.015610 Printed all double excitations greater than 0.199390 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= 0.639976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457843 12.458530 2 0.641448 17.454680 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= 0.641448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457842 12.458507 2 0.641427 17.454125 Converged root to diff. 0.000020 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -120.762940976797978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1242 % Double Excitation Contribution : 9.8758 % ||T1||/||T2|| : 3.0209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.945800 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.137916 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.098500 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.070459 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.098500 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.069479 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.070459 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.085143 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.079206 | | 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | -0.074820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.189867 Printed all double excitations greater than 0.062852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1788 % Double Excitation Contribution : 95.8212 % ||T1||/||T2|| : 0.2088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.041015 | | 3 2 | 1 1 | 81 | | -0.041015 | | 4 1 | 1 5 | 65 | | -0.187978 | | 4 1 | 3 5 | 67 | | -0.045631 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.738210 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.329255 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.225223 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.329255 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.225223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.040884 Printed all double excitations greater than 0.195777 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.457842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457962 12.461775 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.457962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457962 12.461774 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -120.946406525384376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2610 % Double Excitation Contribution : 9.7390 % ||T1||/||T2|| : 3.0443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.946524 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.135887 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.097650 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.069741 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.097650 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.069333 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.069741 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.084810 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.079083 | | 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | -0.074750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.190012 Printed all double excitations greater than 0.062415 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.795317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4516902433 12.2911167553 2 0.6152854767 16.7427695049 3 0.7474734967 20.3397885052 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -120.952678045653258 @@ 4 2 -120.789082812303249 @@ 4 3 -120.656894792298630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9812 % Double Excitation Contribution (+/-): 0.0771 % / 0.9417 % ||T1||/||T2|| : 9.8565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.988767 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.039368 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.041644 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.030980 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.024392 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.022478 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.025783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198979 Printed all double excitations greater than 0.020188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4096 % Double Excitation Contribution (+/-): 0.1784 % / 98.4119 % ||T1||/||T2|| : 0.1196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.077591 | | 3 2 | 1 1 | 81 | | 0.077591 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.738481 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.356071 | | 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.238061 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.356071 | | 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.238061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.023746 Printed all double excitations greater than 0.198585 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8090 % Double Excitation Contribution (+/-): 0.1846 % / 95.0064 % ||T1||/||T2|| : 0.2248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.110160 | | 3 2 | 1 1 | 81 | | 0.110160 | | 4 1 | 1 5 | 65 | | 0.118643 | | 4 1 | 2 5 | 66 | | -0.051856 | | 4 1 | 3 5 | 67 | | -0.072453 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.609512 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.609512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8884 Printed all single excitations greater than 0.043859 Printed all double excitations greater than 0.195132 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= 0.747473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451687 12.291025 2 0.616032 16.763090 3 0.748124 20.357501 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= 0.748124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451687 12.291034 2 0.616022 16.762824 3 0.748116 20.357274 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -120.656252199822646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9833 % Double Excitation Contribution (+/-): 0.0769 % / 0.9398 % ||T1||/||T2|| : 9.8671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.988780 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.039314 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.041606 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.030953 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.024376 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.022475 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.025778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198981 Printed all double excitations greater than 0.020166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4191 % Double Excitation Contribution (+/-): 0.1785 % / 98.4024 % ||T1||/||T2|| : 0.1200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.077837 | | 3 2 | 1 1 | 81 | | 0.077837 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.737575 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.356798 | | 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.238059 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.356798 | | 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.238059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.023825 Printed all double excitations greater than 0.198576 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8248 % Double Excitation Contribution (+/-): 0.1843 % / 94.9909 % ||T1||/||T2|| : 0.2252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.110523 | | 3 2 | 1 1 | 81 | | 0.110523 | | 4 1 | 1 5 | 65 | | 0.118472 | | 4 1 | 2 5 | 66 | | -0.052008 | | 4 1 | 3 5 | 67 | | -0.072557 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.609381 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.609381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8883 Printed all single excitations greater than 0.043931 Printed all double excitations greater than 0.195116 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= 0.616022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451682 12.290889 2 0.617940 16.815000 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= 0.617940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451683 12.290915 2 0.617914 16.814295 Converged root to diff. 0.000026 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -120.786454290609953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9899 % Double Excitation Contribution (+/-): 0.0763 % / 0.9338 % ||T1||/||T2|| : 9.8994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.988816 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.039109 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.041468 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.030856 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.024308 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.022457 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.025751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198987 Printed all double excitations greater than 0.020101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4435 % Double Excitation Contribution (+/-): 0.1787 % / 98.3778 % ||T1||/||T2|| : 0.1210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.078466 | | 3 2 | 1 1 | 81 | | 0.078466 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.735321 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.358598 | | 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.238012 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.358598 | | 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.238012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.024029 Printed all double excitations greater than 0.198551 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.451683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451682 12.290902 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -120.952685945513437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9972 % Double Excitation Contribution (+/-): 0.0756 % / 0.9271 % ||T1||/||T2|| : 9.9360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.988856 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.038887 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.041322 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | 0.030751 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.024232 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.022436 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.025721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198995 Printed all double excitations greater than 0.020028 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -120.9627686455 Total MP2 energy: -121.3846977547 Total CC2 energy: -121.3863689612 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2530388 | 6.88553 | 55535.588 | 97.57 | | ^1A1 | 2 | 0.3320539 | 9.03565 | 72877.412 | 97.72 | | ^1A1 | 3 | 0.4806740 | 13.07981 | 105495.757 | 97.47 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2352602 | 6.40176 | 51633.640 | 99.49 | | ^3A1 | 2 | 0.2971778 | 8.08662 | 65222.991 | 99.58 | | ^3A1 | 3 | 0.4461535 | 12.14045 | 97919.378 | 99.52 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2633137 | 7.16513 | 57790.683 | 96.76 | | ^1B1 | 2 | 0.4543210 | 12.36270 | 99711.927 | 97.64 | | ^1B1 | 3 | 0.5317606 | 14.46994 | 116707.952 | 96.81 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2289268 | 6.22941 | 50243.615 | 99.60 | | ^3B1 | 2 | 0.3868423 | 10.52652 | 84902.076 | 99.53 | | ^3B1 | 3 | 0.5176766 | 14.08670 | 113616.880 | 99.42 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2633137 | 7.16513 | 57790.683 | 96.76 | | ^1B2 | 2 | 0.4543210 | 12.36270 | 99711.927 | 97.64 | | ^1B2 | 3 | 0.5317606 | 14.46994 | 116707.952 | 96.81 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2289268 | 6.22941 | 50243.615 | 99.60 | | ^3B2 | 2 | 0.3868423 | 10.52652 | 84902.076 | 99.53 | | ^3B2 | 3 | 0.5176766 | 14.08670 | 113616.880 | 99.42 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4671205 | 12.71100 | 102521.109 | 96.47 | | ^1A2 | 2 | 0.8453289 | 23.00257 | 185528.246 | 94.80 | | ^1A2 | 3 | 0.9144468 | 24.88336 | 200697.879 | 1.83 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4540075 | 12.35417 | 99643.123 | 99.55 | | ^3A2 | 2 | 0.8457365 | 23.01366 | 185617.702 | 98.09 | | ^3A2 | 3 | 0.9128372 | 24.83956 | 200344.615 | 3.68 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -121.1333301998 2 ^1A1 -121.0543150385 3 ^1A1 -120.9056949183 1 ^3A1 -121.1511087826 2 ^3A1 -121.0891911445 3 ^3A1 -120.9402154428 1 ^1B1 -121.1230552305 2 ^1B1 -120.9320479903 3 ^1B1 -120.8546084021 1 ^3B1 -121.1574422031 2 ^3B1 -120.9995266339 3 ^3B1 -120.8686923595 1 ^1B2 -121.1230552305 2 ^1B2 -120.9320479903 3 ^1B2 -120.8546084021 1 ^3B2 -121.1574422031 2 ^3B2 -120.9995266339 3 ^3B2 -120.8686923595 1 ^1A2 -120.9192484138 2 ^1A2 -120.5410400659 3 ^1A2 -120.4719221328 1 ^3A2 -120.9323614847 2 ^3A2 -120.5406324726 3 ^3A2 -120.4735317204 Total SCF energy: -120.9627686455 Total RSTAR energy: -121.3863689612 Total CCSD energy: -121.3955895639 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2524200 | 6.86870 | 55399.793 | 96.34 | | ^1A1 | 2 | 0.3292174 | 8.95846 | 72254.861 | 96.04 | | ^1A1 | 3 | 0.4778354 | 13.00256 | 104872.752 | 95.67 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2357450 | 6.41495 | 51740.054 | 99.28 | | ^3A1 | 2 | 0.2972165 | 8.08767 | 65231.489 | 99.34 | | ^3A1 | 3 | 0.4455374 | 12.12369 | 97784.146 | 99.21 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2611154 | 7.10531 | 57308.201 | 95.01 | | ^1B1 | 2 | 0.4524076 | 12.31064 | 99291.987 | 96.17 | | ^1B1 | 3 | 0.5286427 | 14.38510 | 116023.664 | 94.52 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2286804 | 6.22271 | 50189.544 | 99.34 | | ^3B1 | 2 | 0.3861327 | 10.50721 | 84746.337 | 99.22 | | ^3B1 | 3 | 0.5152650 | 14.02107 | 113087.604 | 98.97 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2611154 | 7.10531 | 57308.201 | 95.01 | | ^1B2 | 2 | 0.4524076 | 12.31064 | 99291.987 | 96.17 | | ^1B2 | 3 | 0.5286427 | 14.38510 | 116023.664 | 94.52 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2286804 | 6.22271 | 50189.544 | 99.34 | | ^3B2 | 2 | 0.3861327 | 10.50721 | 84746.337 | 99.22 | | ^3B2 | 3 | 0.5152650 | 14.02107 | 113087.604 | 98.97 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4602585 | 12.52427 | 101015.053 | 92.41 | | ^1A2 | 2 | 0.6875765 | 18.70991 | 150905.599 | 3.36 | | ^1A2 | 3 | 0.8418264 | 22.90726 | 184759.542 | 13.29 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4517318 | 12.29225 | 99143.664 | 99.14 | | ^3A2 | 2 | 0.6650694 | 18.09746 | 145965.870 | 2.09 | | ^3A2 | 3 | 0.7953169 | 21.64167 | 174551.892 | 6.47 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -121.1431695339 2 ^1A1 -121.0663721905 3 ^1A1 -120.9177541407 1 ^3A1 -121.1598445294 2 ^3A1 -121.0983730305 3 ^3A1 -120.9500522087 1 ^1B1 -121.1344741869 2 ^1B1 -120.9431819782 3 ^1B1 -120.8669468474 1 ^3B1 -121.1669091712 2 ^3B1 -121.0094568367 3 ^3B1 -120.8803245236 1 ^1B2 -121.1344741869 2 ^1B2 -120.9431819782 3 ^1B2 -120.8669468474 1 ^3B2 -121.1669091712 2 ^3B2 -121.0094568367 3 ^3B2 -120.8803245236 1 ^1A2 -120.9353311119 2 ^1A2 -120.7080130589 3 ^1A2 -120.5537631438 1 ^3A2 -120.9438577871 2 ^3A2 -120.7305201200 3 ^3A2 -120.6002726196 Total SCF energy: -120.9627686455 Total RSTAR energy: -121.3955895639 Total CC3 energy: -121.4043682890 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2515171 | 6.84413 | 55201.628 | 95.70 | | ^1A1 | 2 | 0.3279709 | 8.92454 | 71981.286 | 95.57 | | ^1A1 | 3 | 0.4765317 | 12.96709 | 104586.625 | 94.90 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2356627 | 6.41271 | 51721.989 | 99.16 | | ^3A1 | 2 | 0.2976221 | 8.09871 | 65320.492 | 99.24 | | ^3A1 | 3 | 0.4453097 | 12.11749 | 97734.178 | 99.07 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2602185 | 7.08091 | 57111.361 | 94.31 | | ^1B1 | 2 | 0.4513353 | 12.28146 | 99056.641 | 95.59 | | ^1B1 | 3 | 0.5272777 | 14.34795 | 115724.067 | 93.34 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2289541 | 6.23016 | 50249.621 | 99.24 | | ^3B1 | 2 | 0.3861390 | 10.50738 | 84747.709 | 99.08 | | ^3B1 | 3 | 0.5146450 | 14.00420 | 112951.520 | 98.78 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2602185 | 7.08091 | 57111.361 | 94.31 | | ^1B2 | 2 | 0.4513353 | 12.28146 | 99056.641 | 95.59 | | ^1B2 | 3 | 0.5272777 | 14.34795 | 115724.067 | 93.34 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2289541 | 6.23016 | 50249.621 | 99.24 | | ^3B2 | 2 | 0.3861390 | 10.50738 | 84747.709 | 99.08 | | ^3B2 | 3 | 0.5146450 | 14.00420 | 112951.520 | 98.78 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4579618 | 12.46177 | 100510.988 | 90.26 | | ^1A2 | 2 | 0.6414273 | 17.45413 | 140777.022 | 4.18 | | ^1A2 | 3 | 0.7418397 | 20.18648 | 162814.983 | 0.61 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4516823 | 12.29090 | 99132.815 | 99.00 | | ^3A2 | 2 | 0.6179140 | 16.81430 | 135616.446 | 1.44 | | ^3A2 | 3 | 0.7481161 | 20.35727 | 164192.501 | 4.82 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -121.1528511617 2 ^1A1 -121.0763974130 3 ^1A1 -120.9278365594 1 ^3A1 -121.1687055639 2 ^3A1 -121.1067462249 3 ^3A1 -120.9590586027 1 ^1B1 -121.1441497784 2 ^1B1 -120.9530330189 3 ^1B1 -120.8770906387 1 ^3B1 -121.1754141679 2 ^3B1 -121.0182293104 3 ^3B1 -120.8897232911 1 ^1B2 -121.1441497784 2 ^1B2 -120.9530330189 3 ^1B2 -120.8770906387 1 ^3B2 -121.1754141679 2 ^3B2 -121.0182293104 3 ^3B2 -120.8897232911 1 ^1A2 -120.9464065254 2 ^1A2 -120.7629409768 3 ^1A2 -120.6625286372 1 ^3A2 -120.9526859455 2 ^3A2 -120.7864542906 3 ^3A2 -120.6562521998 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 60602.135 15295.395 Date and time (Linux) : Wed Jan 22 13:54:23 2020 Host name : nazare040.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 16 hours 50 minutes 9 seconds Total wall time used in DALTON: 4 hours 14 minutes 58 seconds Date and time (Linux) : Wed Jan 22 13:54:23 2020 Host name : nazare040.cluster