************************************************************************ *************** 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 11:23:51 2020 Host name : nazare089.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=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 0.14 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 4.67 seconds Total CPU time used in HERMIT: 5.01 seconds Total wall time used in HERMIT: 1.27 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 11:23:53 2020 Host name : nazare089.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 -Implicit frozen core calculation -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 1.21 seconds WALL time used in FORMSUP is 0.63 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 : 2.589 0.975 .-----------------------------------. | --- 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 11:23:54 2020 Host name : nazare089.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 : 2.70 seconds Total wall time used in SIRIUS : 1.00 seconds Date and time (Linux) : Wed Jan 22 11:23:54 2020 Host name : nazare089.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.5692 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.9836 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster MP2 energy : -121.2932180682204404 Iter. 1: Coupled cluster CC2 energy : -121.2932046581275074 Iter. 2: Coupled cluster CC2 energy : -121.2945992166492175 Iter. 3: Coupled cluster CC2 energy : -121.2947252306034898 Iter. 4: Coupled cluster CC2 energy : -121.2946796562507075 Iter. 5: Coupled cluster CC2 energy : -121.2946749159070805 Iter. 6: Coupled cluster CC2 energy : -121.2946774284973657 Iter. 7: Coupled cluster CC2 energy : -121.2946775075548658 Iter. 8: Coupled cluster CC2 energy : -121.2946774229134803 Iter. 9: Coupled cluster CC2 energy : -121.2946774391941318 Iter. 10: Coupled cluster CC2 energy : -121.2946774414661917 CC2 energy converged to within 0.10D-07 is -121.294677441466 Final 2-norm of the CC vector function: 3.15058744D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -120.9627686455 Total MP2 energy: -121.2932180682 Total CC2 energy: -121.2946774415 +--------------------------------------------+ ! 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: 59270 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2530896021 6.8869184027 2 0.3319346169 9.0324003928 3 0.4805329737 13.0759673741 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -121.041587839352843 @@ 1 2 -120.962742824573951 @@ 1 3 -120.814144467721647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5715 % Double Excitation Contribution : 2.4285 % ||T1||/||T2|| : 6.3385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.974118 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.069102 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.056589 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.054055 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.038974 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.031398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197557 Printed all double excitations greater than 0.031168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7257 % Double Excitation Contribution : 2.2743 % ||T1||/||T2|| : 6.5551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.977582 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.055616 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.086237 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.035482 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.039552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197713 Printed all double excitations greater than 0.030162 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4783 % Double Excitation Contribution : 2.5217 % ||T1||/||T2|| : 6.2173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.974766 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.035533 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.075951 | | 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | -0.033653 | | 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.032773 | | 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | -0.047698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.197462 Printed all double excitations greater than 0.031760 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2351843005 6.3996903614 2 0.2970010760 8.0818103907 3 0.4459406248 12.1346616760 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -121.059493140952256 @@ 1 2 -120.997676365435211 @@ 1 3 -120.848736816676222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4953 % Double Excitation Contribution (+/-): 0.0848 % / 0.4199 % ||T1||/||T2|| : 14.0405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.960221 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.028823 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.025111 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.014979 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.015155 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.018790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.199495 Printed all double excitations greater than 0.014208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5869 % Double Excitation Contribution (+/-): 0.0560 % / 0.3570 % ||T1||/||T2|| : 15.5274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.964681 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.029389 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.017399 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.013786 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.023042 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.012938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.199587 Printed all double excitations greater than 0.012854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5174 % Double Excitation Contribution (+/-): 0.0712 % / 0.4113 % ||T1||/||T2|| : 14.3607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.969115 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.032606 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.023062 | | 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | -0.014056 | | 1 1 1 1 | 8 3 3 3 | 118 113 | (-) 7016 | -0.014140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.199517 Printed all double excitations greater than 0.013893 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2632516284 7.1634412045 2 0.4545773093 12.3696778168 3 0.5319698387 14.4756356692 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -121.031425813058817 @@ 2 2 -120.840100132153452 @@ 2 3 -120.762707602759377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7577 % Double Excitation Contribution : 3.2423 % ||T1||/||T2|| : 5.4628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.975093 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.083296 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.081630 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.063669 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.037994 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.043756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196731 Printed all double excitations greater than 0.036013 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6397 % Double Excitation Contribution : 2.3603 % ||T1||/||T2|| : 6.4317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 64 | | 0.979065 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.040421 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.053485 | | 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | -0.043421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197626 Printed all double excitations greater than 0.030727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8122 % Double Excitation Contribution : 3.1878 % ||T1||/||T2|| : 5.5109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.967907 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.072066 | | 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.057941 | | 2 1 1 1 | 13 35 2 2 | 44 90 | 14640 | 0.042251 | | 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | -0.057878 | | 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.041773 | | 2 1 1 1 | 19 35 2 2 | 50 90 | 14646 | -0.042021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.196786 Printed all double excitations greater than 0.035709 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2288432212 6.2271408146 2 0.3869506110 10.5294617471 3 0.5177420847 14.0884787895 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -121.065834220314230 @@ 2 2 -120.907726830434001 @@ 2 3 -120.776935356725687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6014 % Double Excitation Contribution (+/-): 0.0578 % / 0.3408 % ||T1||/||T2|| : 15.8068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.926867 | | 2 1 | 2 3 | 64 | | 0.296898 | | 2 1 | 3 3 | 65 | | -0.208674 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.019709 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.025688 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.015923 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.014239 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.014092 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.014213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199601 Printed all double excitations greater than 0.012628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5349 % Double Excitation Contribution (+/-): 0.0687 % / 0.3964 % ||T1||/||T2|| : 14.6286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.329416 | | 2 1 | 2 3 | 64 | | 0.899307 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.015924 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.023212 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.020885 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.017063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.199534 Printed all double excitations greater than 0.013640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4270 % Double Excitation Contribution (+/-): 0.0746 % / 0.4984 % ||T1||/||T2|| : 13.1722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 64 | | 0.242423 | | 2 1 | 3 3 | 65 | | 0.947089 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.023431 | | 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.031963 | | 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | 0.017692 | | 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.016389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199426 Printed all double excitations greater than 0.015140 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2632516284 7.1634412045 2 0.4545773093 12.3696778168 3 0.5319698387 14.4756356691 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -121.031425813058846 @@ 3 2 -120.840100132153438 @@ 3 3 -120.762707602760457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7577 % Double Excitation Contribution : 3.2423 % ||T1||/||T2|| : 5.4628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.975093 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.083296 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.081630 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.063669 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.037994 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.043756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196731 Printed all double excitations greater than 0.036013 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6397 % Double Excitation Contribution : 2.3603 % ||T1||/||T2|| : 6.4317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 64 | | 0.979065 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.040421 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.053485 | | 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | -0.043421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197626 Printed all double excitations greater than 0.030727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8122 % Double Excitation Contribution : 3.1878 % ||T1||/||T2|| : 5.5109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.967907 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.072066 | | 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.057941 | | 3 1 1 1 | 13 35 2 2 | 44 90 | 14640 | 0.042251 | | 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | -0.057878 | | 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.041773 | | 3 1 1 1 | 19 35 2 2 | 50 90 | 14646 | -0.042021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.196786 Printed all double excitations greater than 0.035709 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2288432212 6.2271408146 2 0.3869506110 10.5294617471 3 0.5177420847 14.0884787895 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -121.065834220314230 @@ 3 2 -120.907726830434086 @@ 3 3 -120.776935356726582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6014 % Double Excitation Contribution (+/-): 0.0578 % / 0.3408 % ||T1||/||T2|| : 15.8068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.926867 | | 3 1 | 2 3 | 64 | | 0.296898 | | 3 1 | 3 3 | 65 | | -0.208674 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.019709 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.025688 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.015923 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.014239 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.014092 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.014213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199601 Printed all double excitations greater than 0.012628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5349 % Double Excitation Contribution (+/-): 0.0687 % / 0.3964 % ||T1||/||T2|| : 14.6286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.329416 | | 3 1 | 2 3 | 64 | | 0.899307 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.015924 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.023212 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.020885 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.017063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.199534 Printed all double excitations greater than 0.013640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4270 % Double Excitation Contribution (+/-): 0.0746 % / 0.4984 % ||T1||/||T2|| : 13.1722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 64 | | 0.242423 | | 3 1 | 3 3 | 65 | | 0.947089 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.023431 | | 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.031963 | | 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | 0.017692 | | 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.016389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199426 Printed all double excitations greater than 0.015140 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 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 0.4670034776 12.7078110567 2 0.8463646773 23.0307544161 3 0.9144417951 24.8832270252 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -120.827673963855347 @@ 4 2 -120.448312764155034 @@ 4 3 -120.380235646327691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4693 % Double Excitation Contribution : 3.5307 % ||T1||/||T2|| : 5.2271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.979138 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.070089 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.064205 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.055197 | | 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | -0.063564 | | 4 1 1 1 | 12 13 1 2 | 12 68 | 34278 | -0.040013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.196438 Printed all double excitations greater than 0.037580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8308 % Double Excitation Contribution : 5.1692 % ||T1||/||T2|| : 4.2832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | -0.964053 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 35 1 1 | 4 35 | 30640 | -0.053808 | | 4 1 1 1 | 8 35 1 1 | 8 35 | 30644 | 0.055839 | | 3 1 2 1 | 14 34 1 1 | 62 34 | 30588 | -0.050806 | | 3 1 2 1 | 12 35 1 1 | 60 35 | 30696 | 0.051753 | | 2 1 3 1 | 12 35 1 1 | 91 35 | 30727 | 0.051753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194762 Printed all double excitations greater than 0.045472 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8377 % Double Excitation Contribution : 98.1623 % ||T1||/||T2|| : 0.1368 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 | 80 | | -0.070145 | | 3 2 | 1 1 | 49 | | -0.070156 | | 4 1 | 1 3 | 33 | | -0.063641 | | 4 1 | 2 3 | 34 | | 0.062951 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.990300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.027112 Printed all double excitations greater than 0.198154 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 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 0.4538947358 12.3511040455 2 0.8467540274 23.0413491705 3 0.9128328411 24.8394451594 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -120.840782705710581 @@ 4 2 -120.447923414081785 @@ 4 3 -120.381844600339903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5556 % Double Excitation Contribution (+/-): 0.0634 % / 0.3809 % ||T1||/||T2|| : 14.9676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.991558 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.022501 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.024869 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | 0.018883 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.013832 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.015909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199555 Printed all double excitations greater than 0.013332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1029 % Double Excitation Contribution (+/-): 0.5838 % / 1.3134 % ||T1||/||T2|| : 7.1910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | -0.980140 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 8 35 1 1 | 8 35 | (-) 30644 | -0.028372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198094 Printed all double excitations greater than 0.027547 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7085 % Double Excitation Contribution (+/-): 0.0204 % / 96.2711 % ||T1||/||T2|| : 0.1962 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 | 80 | | -0.133168 | | 3 2 | 1 1 | 49 | | 0.133199 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.980948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9989 Printed all single excitations greater than 0.038515 Printed all double excitations greater than 0.196256 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -121.2946774414661917 Iter. 1: Coupled cluster CCSD energy : -121.2984766251557005 Iter. 2: Coupled cluster CCSD energy : -121.3025217701695340 Iter. 3: Coupled cluster CCSD energy : -121.3023381875943159 Iter. 4: Coupled cluster CCSD energy : -121.3022394210475738 Iter. 5: Coupled cluster CCSD energy : -121.3022444127987427 Iter. 6: Coupled cluster CCSD energy : -121.3022440103490283 Iter. 7: Coupled cluster CCSD energy : -121.3022435453068653 Iter. 8: Coupled cluster CCSD energy : -121.3022435131623951 Iter. 9: Coupled cluster CCSD energy : -121.3022435211179584 CCSD energy converged to within 0.10D-07 is -121.302243521118 Final 2-norm of the CC vector function: 8.33969492D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -120.9627686455 Total RSTAR energy: -121.2946774415 Total CCSD energy: -121.3022435211 +--------------------------------------------+ ! 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: 59270 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 0.2524081811 6.8683759925 2 0.3289935205 8.9523690879 3 0.4776346508 12.9970999958 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -121.049835340058451 @@ 1 2 -120.973250000656165 @@ 1 3 -120.824608870286241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2840 % Double Excitation Contribution : 3.7160 % ||T1||/||T2|| : 5.0902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.967793 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.078384 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.076496 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.074516 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.055317 | | 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.043514 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.051159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196249 Printed all double excitations greater than 0.038554 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9697 % Double Excitation Contribution : 4.0303 % ||T1||/||T2|| : 4.8798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.969141 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.078636 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.109017 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.056321 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.073068 | | 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.042487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.195928 Printed all double excitations greater than 0.040151 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6072 % Double Excitation Contribution : 4.3928 % ||T1||/||T2|| : 4.6652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.964461 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.047749 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.107501 | | 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | -0.044443 | | 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.045451 | | 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | -0.069014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.195558 Printed all double excitations greater than 0.041918 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 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 0.2357169859 6.4141854680 2 0.2970963334 8.0844024745 3 0.4453774868 12.1193379131 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -121.066526535223105 @@ 1 2 -121.005147187756720 @@ 1 3 -120.856866034269473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2754 % Double Excitation Contribution (+/-): 0.0805 % / 0.6441 % ||T1||/||T2|| : 11.7050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.960940 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.036787 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.029408 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.019229 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.021677 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.026588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.199274 Printed all double excitations greater than 0.017025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3297 % Double Excitation Contribution (+/-): 0.0508 % / 0.6195 % ||T1||/||T2|| : 12.1736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.965720 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.039526 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.025595 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.020827 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.030091 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.019451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.199329 Printed all double excitations greater than 0.016374 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2000 % Double Excitation Contribution (+/-): 0.0675 % / 0.7325 % ||T1||/||T2|| : 11.1358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.967955 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.043789 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.034303 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.019933 | | 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | -0.022975 | | 1 1 1 1 | 8 3 3 3 | 118 113 | (-) 7016 | -0.020008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.199198 Printed all double excitations greater than 0.017888 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 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 0.2609639891 7.1011913713 2 0.4526006529 12.3158902599 3 0.5287147311 14.3870596848 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -121.041279532056109 @@ 2 2 -120.849642868211617 @@ 2 3 -120.773528790042207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9368 % Double Excitation Contribution : 5.0632 % ||T1||/||T2|| : 4.3302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.965165 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.098079 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.104724 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.077351 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.056619 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.063068 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.056515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.194871 Printed all double excitations greater than 0.045003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1057 % Double Excitation Contribution : 3.8943 % ||T1||/||T2|| : 4.9677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 64 | | 0.971264 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.039785 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.082668 | | 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | -0.063291 | | 4 1 3 1 | 3 33 1 2 | 151 88 | 14419 | -0.041438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196067 Printed all double excitations greater than 0.039468 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4337 % Double Excitation Contribution : 5.5663 % ||T1||/||T2|| : 4.1189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.954856 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.095771 | | 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.075202 | | 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | -0.078292 | | 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.053193 | | 2 1 1 1 | 19 35 2 2 | 50 90 | 14646 | -0.057823 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.062509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.194354 Printed all double excitations greater than 0.047186 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 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 0.2286724572 6.2224940901 2 0.3862605205 10.5106834293 3 0.5152949933 14.0218900453 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -121.073571063953082 @@ 2 2 -120.915983000586095 @@ 2 3 -120.786948527774769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3280 % Double Excitation Contribution (+/-): 0.0546 % / 0.6174 % ||T1||/||T2|| : 12.1574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.927087 | | 2 1 | 2 3 | 64 | | 0.292202 | | 2 1 | 3 3 | 65 | | -0.208318 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.028279 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.036075 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.022725 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021313 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.021882 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199327 Printed all double excitations greater than 0.016396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2041 % Double Excitation Contribution (+/-): 0.0654 % / 0.7305 % ||T1||/||T2|| : 11.1646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.321248 | | 2 1 | 2 3 | 64 | | 0.901054 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.019547 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.037319 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.031197 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.025042 | | 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.019279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.199203 Printed all double excitations greater than 0.017842 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9581 % Double Excitation Contribution (+/-): 0.0688 % / 0.9731 % ||T1||/||T2|| : 9.7457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 64 | | 0.235949 | | 2 1 | 3 3 | 65 | | 0.946280 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.030414 | | 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.046036 | | 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | 0.023849 | | 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.024391 | | 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.022104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198955 Printed all double excitations greater than 0.020415 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 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 0.2609639891 7.1011913713 2 0.4526006529 12.3158902599 3 0.5287147311 14.3870596848 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -121.041279532056123 @@ 3 2 -120.849642868211859 @@ 3 3 -120.773528790042775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9368 % Double Excitation Contribution : 5.0632 % ||T1||/||T2|| : 4.3302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.965165 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.098079 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.104724 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.077351 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.056619 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.063068 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.056515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.194871 Printed all double excitations greater than 0.045003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1057 % Double Excitation Contribution : 3.8943 % ||T1||/||T2|| : 4.9677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 64 | | 0.971264 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.039785 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.082668 | | 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | -0.063291 | | 1 1 3 1 | 42 33 1 2 | 151 88 | 14419 | -0.041438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196067 Printed all double excitations greater than 0.039468 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4337 % Double Excitation Contribution : 5.5663 % ||T1||/||T2|| : 4.1189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.954856 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.095771 | | 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.075202 | | 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | -0.078292 | | 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.053193 | | 3 1 1 1 | 19 35 2 2 | 50 90 | 14646 | -0.057823 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.062509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.194354 Printed all double excitations greater than 0.047186 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 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 0.2286724572 6.2224940901 2 0.3862605205 10.5106834293 3 0.5152949933 14.0218900453 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -121.073571063953068 @@ 3 2 -120.915983000586294 @@ 3 3 -120.786948527775223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3280 % Double Excitation Contribution (+/-): 0.0546 % / 0.6174 % ||T1||/||T2|| : 12.1574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.927087 | | 3 1 | 2 3 | 64 | | 0.292202 | | 3 1 | 3 3 | 65 | | -0.208318 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.028279 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.036075 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.022725 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021313 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.021882 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199327 Printed all double excitations greater than 0.016396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2041 % Double Excitation Contribution (+/-): 0.0654 % / 0.7305 % ||T1||/||T2|| : 11.1646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.321248 | | 3 1 | 2 3 | 64 | | 0.901054 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.019547 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.037319 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.031197 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.025042 | | 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.019279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.199203 Printed all double excitations greater than 0.017842 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9581 % Double Excitation Contribution (+/-): 0.0688 % / 0.9731 % ||T1||/||T2|| : 9.7457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 64 | | 0.235949 | | 3 1 | 3 3 | 65 | | 0.946280 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.030414 | | 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.046036 | | 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | 0.023849 | | 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.024391 | | 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.022104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198955 Printed all double excitations greater than 0.020415 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 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 0.4599733396 12.5165112702 2 0.6847202232 18.6321850690 3 0.8392484166 22.8371111114 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -120.842270181517691 @@ 4 2 -120.617523297947599 @@ 4 3 -120.462995104528744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2791 % Double Excitation Contribution : 7.7209 % ||T1||/||T2|| : 3.4571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.957195 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.108366 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.083277 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.057664 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.083277 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.064312 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.057664 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.080605 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.077428 | | 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | -0.073656 | | 4 1 1 1 | 12 13 1 2 | 12 68 | 34278 | -0.056209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.192124 Printed all double excitations greater than 0.055573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3989 % Double Excitation Contribution : 96.6011 % ||T1||/||T2|| : 0.1876 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 | 80 | | -0.049670 | | 3 2 | 1 1 | 49 | | -0.049670 | | 4 1 | 1 3 | 33 | | -0.156413 | | 4 1 | 3 3 | 35 | | -0.057658 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.722802 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.359156 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.215936 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.359157 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.215937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.036872 Printed all double excitations greater than 0.196572 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.7989 % Double Excitation Contribution : 89.2011 % ||T1||/||T2|| : 0.3479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.257760 | | 4 1 | 1 3 | 33 | | 0.104070 | | 4 1 | 3 3 | 35 | | 0.145855 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.420125 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.354017 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.354134 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.502834 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.248980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9169 Printed all single excitations greater than 0.065723 Printed all double excitations greater than 0.188893 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 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 0.4516181044 12.2891537547 2 0.6621474191 18.0179478257 3 0.7924485343 21.5636215330 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -120.850625416727581 @@ 4 2 -120.640096101984227 @@ 4 3 -120.509794986834507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1276 % Double Excitation Contribution (+/-): 0.0621 % / 0.8103 % ||T1||/||T2|| : 10.6598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.989530 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.035488 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.039033 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | 0.029123 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.022855 | | 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.021942 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.025178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.199126 Printed all double excitations greater than 0.018680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0830 % Double Excitation Contribution (+/-): 0.1636 % / 97.7533 % ||T1||/||T2|| : 0.1459 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 | 80 | | -0.094085 | | 2 3 | 2 1 | 81 | | -0.030140 | | 3 2 | 1 1 | 49 | | 0.094085 | | 3 2 | 2 1 | 50 | | 0.030140 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.714959 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.381942 | | 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.225275 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.381942 | | 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | -0.225275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.028865 Printed all double excitations greater than 0.197906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.4436 % Double Excitation Contribution (+/-): 0.1648 % / 93.3916 % ||T1||/||T2|| : 0.2624 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 | 80 | | 0.139871 | | 3 2 | 1 1 | 49 | | 0.139871 | | 4 1 | 1 3 | 33 | | 0.106536 | | 4 1 | 2 3 | 34 | | -0.065277 | | 4 1 | 3 3 | 35 | | -0.081028 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.606195 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.606195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8923 Printed all single excitations greater than 0.050769 Printed all double excitations greater than 0.193449 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -121.3022435211179584 Iter. 1: Coupled cluster CC3 energy : -121.3100259129895591 Iter. 2: Coupled cluster CC3 energy : -121.3101095849065416 Iter. 3: Coupled cluster CC3 energy : -121.3102679783556823 Iter. 4: Coupled cluster CC3 energy : -121.3102898131411251 Iter. 5: Coupled cluster CC3 energy : -121.3102842553101794 Iter. 6: Coupled cluster CC3 energy : -121.3102841124966460 Iter. 7: Coupled cluster CC3 energy : -121.3102844306342831 Iter. 8: Coupled cluster CC3 energy : -121.3102843703035205 Iter. 9: Coupled cluster CC3 energy : -121.3102843739251711 CC3 energy converged to within 0.10D-07 is -121.310284373925 Final 2-norm of the CC vector function: 3.58531583D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -120.9627686455 Total RSTAR energy: -121.3022435211 Total CC3 energy: -121.3102843739 +--------------------------------------------+ ! 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: 59270 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= 0.477635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2518199559 6.8523695723 2 0.3280421606 8.9264812695 3 0.4766750142 12.9709869547 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -121.058464418004107 @@ 1 2 -120.982242213313654 @@ 1 3 -120.833609359726310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6225 % Double Excitation Contribution : 4.3775 % ||T1||/||T2|| : 4.6738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.964311 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.087669 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.081936 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.080076 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.061381 | | 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.044249 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.052897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195574 Printed all double excitations greater than 0.041845 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5356 % Double Excitation Contribution : 4.4644 % ||T1||/||T2|| : 4.6260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.967255 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.083834 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.114802 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.058530 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.076045 | | 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.042836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.195485 Printed all double excitations greater than 0.042258 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8896 % Double Excitation Contribution : 5.1104 % ||T1||/||T2|| : 4.3091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.960592 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.048472 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.114264 | | 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | -0.046441 | | 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.046435 | | 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | -0.071113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.194823 Printed all double excitations greater than 0.045212 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= 0.476675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251820 6.852366 2 0.328042 8.926479 3 0.476675 12.970989 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 -120.833609277577921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6225 % Double Excitation Contribution : 4.3775 % ||T1||/||T2|| : 4.6738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.964311 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.087669 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.081936 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.080076 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.061381 | | 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.044249 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.052897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195574 Printed all double excitations greater than 0.041845 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5356 % Double Excitation Contribution : 4.4644 % ||T1||/||T2|| : 4.6260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.967255 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.083835 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.114802 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.058530 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.076045 | | 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.042836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.195485 Printed all double excitations greater than 0.042258 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8896 % Double Excitation Contribution : 5.1104 % ||T1||/||T2|| : 4.3091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.960592 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.048472 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.114264 | | 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | -0.046441 | | 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.046436 | | 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | -0.071113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.194823 Printed all double excitations greater than 0.045212 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= 0.328042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251854 6.853290 2 0.328066 8.927127 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -120.982218466691137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6571 % Double Excitation Contribution : 4.3429 % ||T1||/||T2|| : 4.6932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.964497 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.087132 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.081622 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.079785 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.061100 | | 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.044224 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.052834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.195609 Printed all double excitations greater than 0.041679 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5557 % Double Excitation Contribution : 4.4443 % ||T1||/||T2|| : 4.6369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.967353 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.083566 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.114500 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.058448 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.075957 | | 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.042823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.195505 Printed all double excitations greater than 0.042163 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.251854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251871 6.853766 Converged root to diff. -0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -121.058413104647272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6741 % Double Excitation Contribution : 4.3259 % ||T1||/||T2|| : 4.7028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.964589 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.086871 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.081469 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.079634 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.060952 | | 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.044210 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.052791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.195626 Printed all double excitations greater than 0.041597 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 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= 0.445377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2358950667 6.4190312919 2 0.2977257120 8.1015287397 3 0.4454027877 12.1200263845 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -121.074389307272881 @@ 1 2 -121.012558661878600 @@ 1 3 -120.864881586216114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1524 % Double Excitation Contribution (+/-): 0.0984 % / 0.7492 % ||T1||/||T2|| : 10.8160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.960696 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.040268 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.031886 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.020044 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.022645 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.199151 Printed all double excitations greater than 0.018413 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2356 % Double Excitation Contribution (+/-): 0.0629 % / 0.7015 % ||T1||/||T2|| : 11.3940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.966675 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.043005 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.026933 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.022482 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.030897 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.019927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.199234 Printed all double excitations greater than 0.017486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0616 % Double Excitation Contribution (+/-): 0.0822 % / 0.8562 % ||T1||/||T2|| : 10.2742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.967742 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.048451 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.036237 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.021554 | | 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | -0.023600 | | 1 1 1 1 | 8 3 3 3 | 118 113 | (-) 7016 | -0.020379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199059 Printed all double excitations greater than 0.019375 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= 0.445403 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235895 6.419032 2 0.297726 8.101529 3 0.445403 12.120027 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 -120.864881575606390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1524 % Double Excitation Contribution (+/-): 0.0984 % / 0.7492 % ||T1||/||T2|| : 10.8160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.960696 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.040268 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.031886 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.020044 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.022645 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.199151 Printed all double excitations greater than 0.018413 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2356 % Double Excitation Contribution (+/-): 0.0629 % / 0.7015 % ||T1||/||T2|| : 11.3940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.966675 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.043005 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.026933 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.022482 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.030897 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.019927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.199234 Printed all double excitations greater than 0.017486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0616 % Double Excitation Contribution (+/-): 0.0822 % / 0.8562 % ||T1||/||T2|| : 10.2742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.967742 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.048451 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.036237 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.021554 | | 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | -0.023600 | | 1 1 1 1 | 8 3 3 3 | 118 113 | (-) 7016 | -0.020379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199059 Printed all double excitations greater than 0.019375 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= 0.297726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235899 6.419139 2 0.297703 8.100909 Converged root to diff. 0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -121.012581442676080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1582 % Double Excitation Contribution (+/-): 0.0976 % / 0.7442 % ||T1||/||T2|| : 10.8533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.960736 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.040076 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.031756 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.020007 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.022604 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2396 % Double Excitation Contribution (+/-): 0.0623 % / 0.6981 % ||T1||/||T2|| : 11.4240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.966658 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.042839 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.026880 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.022425 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.030864 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.019917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.199238 Printed all double excitations greater than 0.017440 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.235899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235901 6.419192 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -121.074383393462611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1602 % Double Excitation Contribution (+/-): 0.0973 % / 0.7425 % ||T1||/||T2|| : 10.8664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.960755 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.040014 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.031711 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.019994 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.022590 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018328 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 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= 0.528715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2603635267 7.0848519591 2 0.4517800305 12.2935599885 3 0.5276684609 14.3585892259 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -121.049920847234048 @@ 2 2 -120.858504343420208 @@ 2 3 -120.782615912994615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2148 % Double Excitation Contribution : 5.7852 % ||T1||/||T2|| : 4.0355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.961217 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.108492 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.111251 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.081966 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060698 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.064687 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.057892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.194129 Printed all double excitations greater than 0.048105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5533 % Double Excitation Contribution : 4.4467 % ||T1||/||T2|| : 4.6356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 64 | | 0.968411 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.051568 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.088353 | | 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | -0.065348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.195503 Printed all double excitations greater than 0.042174 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3232 % Double Excitation Contribution : 6.6768 % ||T1||/||T2|| : 3.7386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.948773 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.112671 | | 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.084563 | | 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | -0.084042 | | 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.056954 | | 2 1 1 1 | 19 35 2 2 | 50 90 | 14646 | -0.059349 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.070122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.193208 Printed all double excitations greater than 0.051679 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= 0.527668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260364 7.084853 2 0.451780 12.293566 3 0.527669 14.358601 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -120.782615466069586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2148 % Double Excitation Contribution : 5.7852 % ||T1||/||T2|| : 4.0355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.961218 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.108492 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.111251 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.081966 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060698 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.064687 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.057892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.194129 Printed all double excitations greater than 0.048105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5533 % Double Excitation Contribution : 4.4467 % ||T1||/||T2|| : 4.6356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 64 | | 0.968411 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.051568 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.088353 | | 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | -0.065348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.195503 Printed all double excitations greater than 0.042174 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3232 % Double Excitation Contribution : 6.6768 % ||T1||/||T2|| : 3.7386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.948773 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.112670 | | 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.084563 | | 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | -0.084042 | | 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.056954 | | 2 1 1 1 | 19 35 2 2 | 50 90 | 14646 | -0.059349 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.070122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.193208 Printed all double excitations greater than 0.051679 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= 0.451780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260375 7.085161 2 0.451803 12.294191 Converged root to diff. -0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -120.858481160019366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2343 % Double Excitation Contribution : 5.7657 % ||T1||/||T2|| : 4.0428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.961324 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.108186 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.111061 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.081834 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060602 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.064659 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.057863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.194149 Printed all double excitations greater than 0.048024 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5670 % Double Excitation Contribution : 4.4330 % ||T1||/||T2|| : 4.6431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 64 | | 0.968483 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.051241 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.088223 | | 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | -0.065323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.195517 Printed all double excitations greater than 0.042109 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.260375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260405 7.085993 Converged root to diff. -0.000031 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -121.049878913880463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2780 % Double Excitation Contribution : 5.7220 % ||T1||/||T2|| : 4.0591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.961568 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.107504 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.110642 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.081541 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060384 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.064598 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.057798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.194194 Printed all double excitations greater than 0.047841 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 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= 0.515295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2291700219 6.2360335157 2 0.3864310878 10.5153248017 3 0.5149700762 14.0130486000 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -121.081114352009962 @@ 2 2 -120.923853286090491 @@ 2 3 -120.795314297730826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2302 % Double Excitation Contribution (+/-): 0.0665 % / 0.7033 % ||T1||/||T2|| : 11.3536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.926848 | | 2 1 | 2 3 | 64 | | 0.290838 | | 2 1 | 3 3 | 65 | | -0.208991 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.031154 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.038421 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.024197 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022700 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.022503 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199229 Printed all double excitations greater than 0.017548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0704 % Double Excitation Contribution (+/-): 0.0792 % / 0.8504 % ||T1||/||T2|| : 10.3237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.319690 | | 2 1 | 2 3 | 64 | | 0.900695 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.021688 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.041683 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.032963 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.026723 | | 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.020905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.199068 Printed all double excitations greater than 0.019283 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7725 % Double Excitation Contribution (+/-): 0.0836 % / 1.1439 % ||T1||/||T2|| : 8.9705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 64 | | 0.235636 | | 2 1 | 3 3 | 65 | | 0.945346 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023260 | | 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.032343 | | 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.049748 | | 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | 0.025097 | | 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.025248 | | 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.022715 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.023923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022158 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= 0.514970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229170 6.236029 2 0.386431 10.515322 3 0.514970 14.013046 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 -120.795314403519171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2302 % Double Excitation Contribution (+/-): 0.0665 % / 0.7033 % ||T1||/||T2|| : 11.3536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.926848 | | 2 1 | 2 3 | 64 | | 0.290837 | | 2 1 | 3 3 | 65 | | -0.208990 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.031154 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.038421 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.024197 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022700 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.022503 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199229 Printed all double excitations greater than 0.017548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0704 % Double Excitation Contribution (+/-): 0.0792 % / 0.8504 % ||T1||/||T2|| : 10.3237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.319689 | | 2 1 | 2 3 | 64 | | 0.900696 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.021688 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.041683 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.032963 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.026723 | | 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.020905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.199068 Printed all double excitations greater than 0.019283 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7725 % Double Excitation Contribution (+/-): 0.0836 % / 1.1439 % ||T1||/||T2|| : 8.9705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 64 | | 0.235636 | | 2 1 | 3 3 | 65 | | 0.945346 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023260 | | 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.032343 | | 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.049748 | | 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | 0.025097 | | 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.025248 | | 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.022715 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.023923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022158 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= 0.386431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229162 6.235806 2 0.386444 10.515678 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -120.923840307271576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2339 % Double Excitation Contribution (+/-): 0.0660 % / 0.7001 % ||T1||/||T2|| : 11.3813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.926893 | | 2 1 | 2 3 | 64 | | 0.290812 | | 2 1 | 3 3 | 65 | | -0.208924 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.031036 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.038326 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.024140 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022660 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.022491 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199232 Printed all double excitations greater than 0.017505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0758 % Double Excitation Contribution (+/-): 0.0786 % / 0.8456 % ||T1||/||T2|| : 10.3539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | -0.319621 | | 2 1 | 2 3 | 64 | | 0.900768 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.021563 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.041529 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.032898 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.026660 | | 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.020856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.199074 Printed all double excitations greater than 0.019227 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.229162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229156 6.235663 Converged root to diff. 0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -121.081127963931010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2383 % Double Excitation Contribution (+/-): 0.0654 % / 0.6963 % ||T1||/||T2|| : 11.4145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.926961 | | 2 1 | 2 3 | 64 | | 0.290753 | | 2 1 | 3 3 | 65 | | -0.208825 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.030892 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.038213 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.024071 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022605 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.022472 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199237 Printed all double excitations greater than 0.017455 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 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= 0.528715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2603635267 7.0848519591 2 0.4517800305 12.2935599885 3 0.5276684609 14.3585892259 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -121.049920847234020 @@ 3 2 -120.858504343420066 @@ 3 3 -120.782615912994444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2148 % Double Excitation Contribution : 5.7852 % ||T1||/||T2|| : 4.0355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.961217 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.108492 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.111251 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.081966 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060698 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.064687 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.057892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.194129 Printed all double excitations greater than 0.048105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5533 % Double Excitation Contribution : 4.4467 % ||T1||/||T2|| : 4.6356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 64 | | 0.968411 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.051568 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.088353 | | 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | -0.065348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.195503 Printed all double excitations greater than 0.042174 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3232 % Double Excitation Contribution : 6.6768 % ||T1||/||T2|| : 3.7386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.948773 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.112671 | | 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.084563 | | 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | -0.084042 | | 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.056954 | | 3 1 1 1 | 19 35 2 2 | 50 90 | 14646 | -0.059349 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.070122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.193208 Printed all double excitations greater than 0.051679 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= 0.527668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260364 7.084853 2 0.451780 12.293566 3 0.527669 14.358601 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -120.782615466069416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2148 % Double Excitation Contribution : 5.7852 % ||T1||/||T2|| : 4.0355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.961218 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.108492 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.111251 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.081966 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060698 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.064687 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.057892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.194129 Printed all double excitations greater than 0.048105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5533 % Double Excitation Contribution : 4.4467 % ||T1||/||T2|| : 4.6356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 64 | | 0.968411 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.051568 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.088353 | | 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | -0.065348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.195503 Printed all double excitations greater than 0.042174 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3232 % Double Excitation Contribution : 6.6768 % ||T1||/||T2|| : 3.7386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.948773 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.112670 | | 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.084563 | | 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | -0.084042 | | 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.056954 | | 3 1 1 1 | 19 35 2 2 | 50 90 | 14646 | -0.059349 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.070122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.193208 Printed all double excitations greater than 0.051679 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= 0.451780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260375 7.085161 2 0.451803 12.294191 Converged root to diff. -0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -120.858481160019224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2343 % Double Excitation Contribution : 5.7657 % ||T1||/||T2|| : 4.0428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.961324 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.108186 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.111061 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.081834 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060602 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.064659 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.057863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.194149 Printed all double excitations greater than 0.048024 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5670 % Double Excitation Contribution : 4.4330 % ||T1||/||T2|| : 4.6431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 64 | | 0.968483 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.051241 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.088223 | | 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | -0.065323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.195517 Printed all double excitations greater than 0.042109 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.260375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.260405 7.085993 Converged root to diff. -0.000031 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -121.049878913880434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2780 % Double Excitation Contribution : 5.7220 % ||T1||/||T2|| : 4.0591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.961568 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.107504 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.110642 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.081541 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060384 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.064598 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.057798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.194194 Printed all double excitations greater than 0.047841 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 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= 0.515295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2291700219 6.2360335157 2 0.3864310878 10.5153248017 3 0.5149700762 14.0130486000 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -121.081114352009948 @@ 3 2 -120.923853286090392 @@ 3 3 -120.795314297730783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2302 % Double Excitation Contribution (+/-): 0.0665 % / 0.7033 % ||T1||/||T2|| : 11.3536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.926848 | | 3 1 | 2 3 | 64 | | 0.290838 | | 3 1 | 3 3 | 65 | | -0.208991 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.031154 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.038421 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.024197 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022700 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.022503 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199229 Printed all double excitations greater than 0.017548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0704 % Double Excitation Contribution (+/-): 0.0792 % / 0.8504 % ||T1||/||T2|| : 10.3237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.319690 | | 3 1 | 2 3 | 64 | | 0.900695 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.021688 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.041683 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.032963 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.026723 | | 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.020905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.199068 Printed all double excitations greater than 0.019283 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7725 % Double Excitation Contribution (+/-): 0.0836 % / 1.1439 % ||T1||/||T2|| : 8.9705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 64 | | 0.235636 | | 3 1 | 3 3 | 65 | | 0.945346 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023260 | | 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.032343 | | 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.049748 | | 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | 0.025097 | | 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.025248 | | 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.022715 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.023923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022158 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= 0.514970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229170 6.236029 2 0.386431 10.515322 3 0.514970 14.013046 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 -120.795314403519129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2302 % Double Excitation Contribution (+/-): 0.0665 % / 0.7033 % ||T1||/||T2|| : 11.3536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.926848 | | 3 1 | 2 3 | 64 | | 0.290837 | | 3 1 | 3 3 | 65 | | -0.208990 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.031154 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.038421 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.024197 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022700 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.022503 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199229 Printed all double excitations greater than 0.017548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0704 % Double Excitation Contribution (+/-): 0.0792 % / 0.8504 % ||T1||/||T2|| : 10.3237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.319689 | | 3 1 | 2 3 | 64 | | 0.900696 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.021688 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.041683 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.032963 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.026723 | | 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.020905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.199068 Printed all double excitations greater than 0.019283 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7725 % Double Excitation Contribution (+/-): 0.0836 % / 1.1439 % ||T1||/||T2|| : 8.9705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 64 | | 0.235636 | | 3 1 | 3 3 | 65 | | 0.945346 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023260 | | 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.032343 | | 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.049748 | | 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | 0.025097 | | 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.025248 | | 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.022715 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.023923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022158 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= 0.386431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229162 6.235806 2 0.386444 10.515678 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -120.923840307271462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2339 % Double Excitation Contribution (+/-): 0.0660 % / 0.7001 % ||T1||/||T2|| : 11.3813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.926893 | | 3 1 | 2 3 | 64 | | 0.290812 | | 3 1 | 3 3 | 65 | | -0.208924 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.031036 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.038326 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.024140 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022660 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.022491 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199232 Printed all double excitations greater than 0.017505 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0758 % Double Excitation Contribution (+/-): 0.0786 % / 0.8456 % ||T1||/||T2|| : 10.3539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | -0.319621 | | 3 1 | 2 3 | 64 | | 0.900768 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.021563 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.041529 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.032898 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.026660 | | 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.020856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.199074 Printed all double excitations greater than 0.019227 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.229162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.229156 6.235663 Converged root to diff. 0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -121.081127963930996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2383 % Double Excitation Contribution (+/-): 0.0654 % / 0.6963 % ||T1||/||T2|| : 11.4145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.926961 | | 3 1 | 2 3 | 64 | | 0.290753 | | 3 1 | 3 3 | 65 | | -0.208825 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.030892 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.038213 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.024071 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022605 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.022472 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.022217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199237 Printed all double excitations greater than 0.017455 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 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= 0.839248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4578382006 12.4584111833 2 0.6389808337 17.3875529682 3 0.7413418888 20.1729389680 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -120.852446173298276 @@ 4 2 -120.671303540239165 @@ 4 3 -120.568942485092720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9596 % Double Excitation Contribution : 10.0404 % ||T1||/||T2|| : 2.9933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.944930 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.140117 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.099417 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.071075 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.099418 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.069744 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.071074 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.085906 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.079598 | | 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | -0.075181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.189694 Printed all double excitations greater than 0.063373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.2114 % Double Excitation Contribution : 95.7886 % ||T1||/||T2|| : 0.2097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | -0.189138 | | 4 1 | 3 3 | 35 | | -0.044660 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.742189 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.325693 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.224439 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.325695 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.224439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.041043 Printed all double excitations greater than 0.195743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6156 % Double Excitation Contribution : 99.3844 % ||T1||/||T2|| : 0.0787 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 | 80 | | -0.053455 | | 3 2 | 1 1 | 49 | | 0.053460 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.629872 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.629873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8940 Printed all single excitations greater than 0.015692 Printed all double excitations greater than 0.199383 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= 0.741342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457908 12.460299 2 0.640499 17.428859 3 0.742688 20.209558 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= 0.742688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457907 12.460277 2 0.640479 17.428316 3 0.742670 20.209074 Converged root to diff. 0.000018 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -120.567614541721966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0463 % Double Excitation Contribution : 9.9537 % ||T1||/||T2|| : 3.0077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.945391 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.138770 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.098889 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.070629 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.098889 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.069634 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.070629 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.085748 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.079545 | | 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | -0.075138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.189785 Printed all double excitations greater than 0.063099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1822 % Double Excitation Contribution : 95.8178 % ||T1||/||T2|| : 0.2089 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 | 80 | | -0.041067 | | 3 2 | 1 1 | 49 | | -0.041067 | | 4 1 | 1 3 | 33 | | -0.188099 | | 4 1 | 3 3 | 35 | | -0.045194 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.740609 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.327550 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.224598 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.327550 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.224598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.040901 Printed all double excitations greater than 0.195773 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6236 % Double Excitation Contribution : 99.3764 % ||T1||/||T2|| : 0.0792 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 | 80 | | -0.053818 | | 3 2 | 1 1 | 49 | | 0.053818 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.629665 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.629665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8937 Printed all single excitations greater than 0.015794 Printed all double excitations greater than 0.199375 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= 0.640479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457975 12.462141 2 0.641935 17.467949 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= 0.641935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457974 12.462119 2 0.641915 17.467408 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 -120.668368919631178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1295 % Double Excitation Contribution : 9.8705 % ||T1||/||T2|| : 3.0218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.945832 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.137507 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.098378 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.070198 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.098378 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.069533 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.070198 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.085571 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.079484 | | 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | -0.075095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.189873 Printed all double excitations greater than 0.062835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1546 % Double Excitation Contribution : 95.8454 % ||T1||/||T2|| : 0.2082 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 | 80 | | -0.041350 | | 3 2 | 1 1 | 49 | | -0.041350 | | 4 1 | 1 3 | 33 | | -0.187105 | | 4 1 | 3 3 | 35 | | -0.045712 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.739165 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.329247 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.224718 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.329247 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.224718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.040766 Printed all double excitations greater than 0.195801 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.457974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458088 12.465222 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.458088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458088 12.465220 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 -120.852195945531918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2637 % Double Excitation Contribution : 9.7363 % ||T1||/||T2|| : 3.0448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.946543 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.135507 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.097544 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.069494 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.097544 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.069392 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.069494 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.085238 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.079363 | | 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | -0.075025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.190014 Printed all double excitations greater than 0.062406 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 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= 0.792449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4518373021 12.2951184285 2 0.6159193056 16.7600168681 3 0.7483521796 20.3636986838 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -120.858447071800725 @@ 4 2 -120.694365068286857 @@ 4 3 -120.561932194314394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9769 % Double Excitation Contribution (+/-): 0.0762 % / 0.9470 % ||T1||/||T2|| : 9.8355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.988755 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.039584 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.041778 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | 0.031120 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.024542 | | 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.022550 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.025934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198974 Printed all double excitations greater than 0.020230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4329 % Double Excitation Contribution (+/-): 0.1795 % / 98.3876 % ||T1||/||T2|| : 0.1206 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 | 80 | | -0.078263 | | 3 2 | 1 1 | 49 | | 0.078263 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.739307 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.356139 | | 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.237474 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.356139 | | 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | -0.237474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.023941 Printed all double excitations greater than 0.198562 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8807 % Double Excitation Contribution (+/-): 0.1858 % / 94.9335 % ||T1||/||T2|| : 0.2265 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 | 80 | | 0.111517 | | 3 2 | 1 1 | 49 | | 0.111517 | | 4 1 | 1 3 | 33 | | 0.118770 | | 4 1 | 2 3 | 34 | | -0.052045 | | 4 1 | 3 3 | 35 | | -0.072696 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.610035 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.610035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8895 Printed all single excitations greater than 0.044185 Printed all double excitations greater than 0.195058 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= 0.748352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451833 12.295004 2 0.616597 16.778461 3 0.748941 20.379728 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= 0.748941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451833 12.295013 2 0.616588 16.778224 3 0.748934 20.379527 Converged root to diff. 0.000007 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -120.561350531039864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9788 % Double Excitation Contribution (+/-): 0.0759 % / 0.9452 % ||T1||/||T2|| : 9.8452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.988766 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.039534 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.041743 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | 0.031096 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.024527 | | 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.022546 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.025930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198976 Printed all double excitations greater than 0.020210 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4415 % Double Excitation Contribution (+/-): 0.1795 % / 98.3790 % ||T1||/||T2|| : 0.1209 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 | 80 | | -0.078487 | | 3 2 | 1 1 | 49 | | 0.078487 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.738478 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.356806 | | 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.237483 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.356806 | | 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | -0.237483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.024013 Printed all double excitations greater than 0.198553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8955 % Double Excitation Contribution (+/-): 0.1855 % / 94.9190 % ||T1||/||T2|| : 0.2269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.111850 | | 3 2 | 1 1 | 49 | | 0.111850 | | 4 1 | 1 3 | 33 | | 0.118616 | | 4 1 | 2 3 | 34 | | -0.052189 | | 4 1 | 3 3 | 35 | | -0.072790 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.609909 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.609909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8894 Printed all single excitations greater than 0.044252 Printed all double excitations greater than 0.195043 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= 0.616588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451825 12.294797 2 0.618481 16.829733 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= 0.618481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451826 12.294823 2 0.618456 16.829049 Converged root to diff. 0.000025 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -120.691828201553406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9854 % Double Excitation Contribution (+/-): 0.0753 % / 0.9393 % ||T1||/||T2|| : 9.8771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.988802 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.039330 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.041607 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | 0.031000 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.024460 | | 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.022530 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.025904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198983 Printed all double excitations greater than 0.020146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4661 % Double Excitation Contribution (+/-): 0.1798 % / 98.3541 % ||T1||/||T2|| : 0.1220 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 | 80 | | -0.079118 | | 3 2 | 1 1 | 49 | | 0.079118 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.736203 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.358616 | | 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.237433 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.358616 | | 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | -0.237433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.024217 Printed all double excitations greater than 0.198528 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.451826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451823 12.294722 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -120.858461629102848 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9927 % Double Excitation Contribution (+/-): 0.0747 % / 0.9327 % ||T1||/||T2|| : 9.9132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.988842 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.039109 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.041463 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | 0.030896 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.024384 | | 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.022510 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.025874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198990 Printed all double excitations greater than 0.020073 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -120.9627686455 Total MP2 energy: -121.2932180682 Total CC2 energy: -121.2946774415 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2530896 | 6.88692 | 55546.747 | 97.57 | | ^1A1 | 2 | 0.3319346 | 9.03240 | 72851.227 | 97.73 | | ^1A1 | 3 | 0.4805330 | 13.07597 | 105464.796 | 97.48 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2351843 | 6.39969 | 51616.987 | 99.50 | | ^3A1 | 2 | 0.2970011 | 8.08181 | 65184.201 | 99.59 | | ^3A1 | 3 | 0.4459406 | 12.13466 | 97872.653 | 99.52 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2632516 | 7.16344 | 57777.054 | 96.76 | | ^1B1 | 2 | 0.4545773 | 12.36968 | 99768.186 | 97.64 | | ^1B1 | 3 | 0.5319698 | 14.47564 | 116753.883 | 96.81 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2288432 | 6.22714 | 50225.281 | 99.60 | | ^3B1 | 2 | 0.3869506 | 10.52946 | 84925.842 | 99.53 | | ^3B1 | 3 | 0.5177421 | 14.08848 | 113631.252 | 99.43 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2632516 | 7.16344 | 57777.054 | 96.76 | | ^1B2 | 2 | 0.4545773 | 12.36968 | 99768.186 | 97.64 | | ^1B2 | 3 | 0.5319698 | 14.47564 | 116753.883 | 96.81 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2288432 | 6.22714 | 50225.281 | 99.60 | | ^3B2 | 2 | 0.3869506 | 10.52946 | 84925.842 | 99.53 | | ^3B2 | 3 | 0.5177421 | 14.08848 | 113631.252 | 99.43 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4670035 | 12.70781 | 102495.415 | 96.47 | | ^1A2 | 2 | 0.8463647 | 23.03075 | 185755.574 | 94.83 | | ^1A2 | 3 | 0.9144418 | 24.88323 | 200696.774 | 1.84 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4538947 | 12.35110 | 99618.379 | 99.56 | | ^3A2 | 2 | 0.8467540 | 23.04135 | 185841.026 | 98.10 | | ^3A2 | 3 | 0.9128328 | 24.83945 | 200343.649 | 3.71 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -121.0415878394 2 ^1A1 -120.9627428246 3 ^1A1 -120.8141444677 1 ^3A1 -121.0594931410 2 ^3A1 -120.9976763654 3 ^3A1 -120.8487368167 1 ^1B1 -121.0314258131 2 ^1B1 -120.8401001322 3 ^1B1 -120.7627076028 1 ^3B1 -121.0658342203 2 ^3B1 -120.9077268304 3 ^3B1 -120.7769353567 1 ^1B2 -121.0314258131 2 ^1B2 -120.8401001322 3 ^1B2 -120.7627076028 1 ^3B2 -121.0658342203 2 ^3B2 -120.9077268304 3 ^3B2 -120.7769353567 1 ^1A2 -120.8276739639 2 ^1A2 -120.4483127642 3 ^1A2 -120.3802356463 1 ^3A2 -120.8407827057 2 ^3A2 -120.4479234141 3 ^3A2 -120.3818446003 Total SCF energy: -120.9627686455 Total RSTAR energy: -121.2946774415 Total CCSD energy: -121.3022435211 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2524082 | 6.86838 | 55397.192 | 96.28 | | ^1A1 | 2 | 0.3289935 | 8.95237 | 72205.731 | 95.97 | | ^1A1 | 3 | 0.4776347 | 12.99710 | 104828.688 | 95.61 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2357170 | 6.41419 | 51733.898 | 99.28 | | ^3A1 | 2 | 0.2970963 | 8.08440 | 65205.108 | 99.33 | | ^3A1 | 3 | 0.4453775 | 12.11934 | 97749.059 | 99.20 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2609640 | 7.10119 | 57274.975 | 94.94 | | ^1B1 | 2 | 0.4526007 | 12.31589 | 99334.361 | 96.11 | | ^1B1 | 3 | 0.5287147 | 14.38706 | 116039.470 | 94.43 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2286725 | 6.22249 | 50187.803 | 99.33 | | ^3B1 | 2 | 0.3862605 | 10.51068 | 84774.385 | 99.20 | | ^3B1 | 3 | 0.5152950 | 14.02189 | 113094.178 | 98.96 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2609640 | 7.10119 | 57274.975 | 94.94 | | ^1B2 | 2 | 0.4526007 | 12.31589 | 99334.361 | 96.11 | | ^1B2 | 3 | 0.5287147 | 14.38706 | 116039.470 | 94.43 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2286725 | 6.22249 | 50187.803 | 99.33 | | ^3B2 | 2 | 0.3862605 | 10.51068 | 84774.385 | 99.20 | | ^3B2 | 3 | 0.5152950 | 14.02189 | 113094.178 | 98.96 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4599733 | 12.51651 | 100952.478 | 92.28 | | ^1A2 | 2 | 0.6847202 | 18.63219 | 150278.717 | 3.40 | | ^1A2 | 3 | 0.8392484 | 22.83711 | 184193.735 | 10.80 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4516181 | 12.28915 | 99118.716 | 99.13 | | ^3A2 | 2 | 0.6621474 | 18.01795 | 145324.559 | 2.08 | | ^3A2 | 3 | 0.7924485 | 21.56362 | 173922.348 | 6.44 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -121.0498353401 2 ^1A1 -120.9732500007 3 ^1A1 -120.8246088703 1 ^3A1 -121.0665265352 2 ^3A1 -121.0051471878 3 ^3A1 -120.8568660343 1 ^1B1 -121.0412795321 2 ^1B1 -120.8496428682 3 ^1B1 -120.7735287900 1 ^3B1 -121.0735710640 2 ^3B1 -120.9159830006 3 ^3B1 -120.7869485278 1 ^1B2 -121.0412795321 2 ^1B2 -120.8496428682 3 ^1B2 -120.7735287900 1 ^3B2 -121.0735710640 2 ^3B2 -120.9159830006 3 ^3B2 -120.7869485278 1 ^1A2 -120.8422701815 2 ^1A2 -120.6175232979 3 ^1A2 -120.4629951045 1 ^3A2 -120.8506254167 2 ^3A2 -120.6400961020 3 ^3A2 -120.5097949868 Total SCF energy: -120.9627686455 Total RSTAR energy: -121.3022435211 Total CC3 energy: -121.3102843739 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2518713 | 6.85377 | 55279.353 | 95.67 | | ^1A1 | 2 | 0.3280659 | 8.92713 | 72002.143 | 95.56 | | ^1A1 | 3 | 0.4766751 | 12.97099 | 104618.090 | 94.89 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2359010 | 6.41919 | 51774.280 | 99.16 | | ^3A1 | 2 | 0.2977029 | 8.10091 | 65338.240 | 99.24 | | ^3A1 | 3 | 0.4454028 | 12.12003 | 97754.614 | 99.06 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2604055 | 7.08599 | 57152.392 | 94.28 | | ^1B1 | 2 | 0.4518032 | 12.29419 | 99159.343 | 95.57 | | ^1B1 | 3 | 0.5276689 | 14.35860 | 115809.938 | 93.32 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2291564 | 6.23566 | 50294.018 | 99.24 | | ^3B1 | 2 | 0.3864441 | 10.51568 | 84814.668 | 99.08 | | ^3B1 | 3 | 0.5149700 | 14.01305 | 113022.843 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2604055 | 7.08599 | 57152.392 | 94.28 | | ^1B2 | 2 | 0.4518032 | 12.29419 | 99159.343 | 95.57 | | ^1B2 | 3 | 0.5276689 | 14.35860 | 115809.938 | 93.32 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2291564 | 6.23566 | 50294.018 | 99.24 | | ^3B2 | 2 | 0.3864441 | 10.51568 | 84814.668 | 99.08 | | ^3B2 | 3 | 0.5149700 | 14.01305 | 113022.843 | 98.77 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4580884 | 12.46522 | 100538.788 | 90.26 | | ^1A2 | 2 | 0.6419155 | 17.46741 | 140884.156 | 4.15 | | ^1A2 | 3 | 0.7426698 | 20.20907 | 162997.186 | 0.62 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4518227 | 12.29472 | 99163.629 | 98.99 | | ^3A2 | 2 | 0.6184562 | 16.82905 | 135735.439 | 1.47 | | ^3A2 | 3 | 0.7489338 | 20.37953 | 164371.978 | 4.90 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -121.0584131046 2 ^1A1 -120.9822184667 3 ^1A1 -120.8336092776 1 ^3A1 -121.0743833935 2 ^3A1 -121.0125814427 3 ^3A1 -120.8648815756 1 ^1B1 -121.0498789139 2 ^1B1 -120.8584811600 3 ^1B1 -120.7826154661 1 ^3B1 -121.0811279639 2 ^3B1 -120.9238403073 3 ^3B1 -120.7953144035 1 ^1B2 -121.0498789139 2 ^1B2 -120.8584811600 3 ^1B2 -120.7826154661 1 ^3B2 -121.0811279639 2 ^3B2 -120.9238403073 3 ^3B2 -120.7953144035 1 ^1A2 -120.8521959455 2 ^1A2 -120.6683689196 3 ^1A2 -120.5676145417 1 ^3A2 -120.8584616291 2 ^3A2 -120.6918282016 3 ^3A2 -120.5613505310 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 32383.982 8136.089 Date and time (Linux) : Wed Jan 22 13:39:30 2020 Host name : nazare089.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 8 hours 59 minutes 52 seconds Total wall time used in DALTON: 2 hours 15 minutes 38 seconds Date and time (Linux) : Wed Jan 22 13:39:30 2020 Host name : nazare089.cluster