************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 09:39:54 2020 Host name : nazare040.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.300 ******************************************************************* *********** 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 0.47694734 Isotope 1 5 : 0.00000000 0.00000000 -0.82305266 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 -0.8230526603 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4769473397 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 : 0.687930 0.000000 Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 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 0.687930 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.298627 0.000000 1.000000 0.000000 IC 3.298627 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 153208.92 MHz ( 5.110499 cm-1) @ Nuclear repulsion energy : 34.615384615385 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 0.17726276 0.45055695 1.50289623 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.11 seconds Total CPU time used in HERMIT: 4.38 seconds Total wall time used in HERMIT: 1.11 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.393356 -7.861911 -1.777043 -0.734880 -0.313903 -0.104006 Huckel EWMO eigenvalues for symmetry : 2 -0.848259 -0.191641 Huckel EWMO eigenvalues for symmetry : 3 -0.848259 -0.191641 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 09:39:55 2020 Host name : nazare040.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.11 seconds WALL time used in FORMSUP is 0.53 seconds @ 1 -121.695037791 5.84D+00 -1.22D+02 5 1 1 0 Virial theorem: -V/T = 1.959312 @ MULPOP B -0.81; F 0.81; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -122.522180231 1.71D+00 -8.27D-01 5 1 1 0 Virial theorem: -V/T = 1.923148 @ MULPOP B -0.36; F 0.36; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -122.594741668 3.54D-01 -7.26D-02 5 1 1 0 Virial theorem: -V/T = 1.945190 @ MULPOP B -0.31; F 0.31; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -122.601252013 8.77D-02 -6.51D-03 5 1 1 0 Virial theorem: -V/T = 1.941997 @ MULPOP B -0.21; F 0.21; ----------------------------------------------------------------------------- @ 5 -122.601930050 1.94D-02 -6.78D-04 5 1 1 0 Virial theorem: -V/T = 1.942491 @ MULPOP B -0.18; F 0.18; ----------------------------------------------------------------------------- @ 6 -122.601997972 4.59D-03 -6.79D-05 5 1 1 0 Virial theorem: -V/T = 1.942451 @ MULPOP B -0.17; F 0.17; ----------------------------------------------------------------------------- @ 7 -122.602001637 7.82D-04 -3.66D-06 5 1 1 0 Virial theorem: -V/T = 1.942473 @ MULPOP B -0.17; F 0.17; ----------------------------------------------------------------------------- @ 8 -122.602001750 1.04D-04 -1.13D-07 5 1 1 0 Virial theorem: -V/T = 1.942469 @ MULPOP B -0.17; F 0.17; ----------------------------------------------------------------------------- @ 9 -122.602001752 1.20D-05 -1.52D-09 5 1 1 0 Virial theorem: -V/T = 1.942469 @ MULPOP B -0.17; F 0.17; ----------------------------------------------------------------------------- @ 10 -122.602001752 1.29D-06 -1.49D-11 5 1 1 0 Virial theorem: -V/T = 1.942469 @ MULPOP B -0.17; F 0.17; ----------------------------------------------------------------------------- @ 11 -122.602001752 3.13D-07 -5.68D-14 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -122.602001751902 3.13D-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 -26.48617666 -7.73765879 -1.92798465 -0.98035100 -0.34822793 0.09678770 0.17102030 0.35390455 0.37876446 0.45443702 0.57553084 0.65312657 0.94914625 1.03761183 1.19331259 1.21180039 1.33656072 1.39457910 1.68914863 2.04409007 2.13678202 2.41140986 2.42178781 2.87183719 2.93809039 2 B1 -1.09399179 0.11400540 0.33519135 0.43019914 0.65439177 0.87574241 1.23193835 1.24616829 1.44042941 1.71326198 2.17331146 2.66879119 3.34467802 3.50153039 3.87382099 3.94140760 4.05068585 4.68210517 5.22569340 5.42099924 6.20445115 3 B2 -1.09399179 0.11400540 0.33519135 0.43019914 0.65439177 0.87574241 1.23193835 1.24616829 1.44042941 1.71326198 2.17331146 2.66879119 3.34467802 3.50153039 3.87382099 3.94140760 4.05068585 4.68210517 5.22569340 5.42099924 6.20445115 4 A2 0.37876446 1.03761183 1.19331259 2.13678202 2.41140986 3.42496950 3.67953684 4.15025406 5.02260698 5.62258351 7.30292868 11.80756687 12.64493736 15.18800426 16.25248824 31.54977854 E(LUMO) : 0.09678770 au (symmetry 1) - E(HOMO) : -0.34822793 au (symmetry 1) ------------------------------------------ gap : 0.44501563 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.335 0.838 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -122.602001751902 @ Nuclear repulsion: 34.615384615385 @ Electronic energy: -157.217386367287 @ Final gradient norm: 0.000000313285 Date and time (Linux) : Wed Jan 22 09:39:56 2020 Host name : nazare040.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s 0.0007 0.9844 0.0685 0.0349 -0.0041 -0.1052 0.0859 2 B :s 0.0020 0.0087 -0.7446 -0.6562 -0.6657 -0.5914 0.6284 3 B :s -0.0088 0.0150 0.2332 -0.1347 0.1505 -2.9499 3.2493 4 B :s -0.0001 -0.0091 0.4415 0.4596 -0.0423 3.9169 -6.7703 5 B :s -0.0006 -0.0026 0.2176 0.2217 -0.3731 6.0784 -6.1498 6 B :pz 0.0021 0.2073 -0.8915 -1.0793 0.7158 0.2008 -0.2514 7 B :pz -0.0062 -0.1131 0.3145 0.1216 -0.0727 0.8827 0.2448 8 B :pz -0.0013 -0.0998 0.4439 0.5122 -0.1874 -2.1229 -3.0110 9 B :pz -0.0005 -0.0531 0.2263 0.2802 -0.1018 1.0159 1.5249 10 B :dxx 0.0002 0.0001 0.0027 0.0055 -0.0069 0.1429 -0.1324 11 B :dyy 0.0002 0.0001 0.0027 0.0055 -0.0069 0.1429 -0.1324 12 B :dzz -0.0001 0.0129 -0.0271 -0.0426 0.0061 0.1592 -0.1178 13 B :dxx 0.0001 -0.0049 -0.0044 -0.0075 0.0355 -1.1682 1.3642 14 B :dyy 0.0001 -0.0049 -0.0044 -0.0075 0.0355 -1.1682 1.3642 15 B :dzz 0.0001 -0.0314 -0.0008 -0.0091 0.0557 -0.9700 1.2381 16 B :dxx -0.0000 -0.0002 -0.0008 -0.0056 0.0199 -1.1815 1.3499 17 B :dyy -0.0000 -0.0002 -0.0008 -0.0056 0.0199 -1.1815 1.3499 18 B :dzz 0.0000 -0.0006 -0.0037 -0.0110 0.0496 -1.1698 1.3649 19 B :fxxz 0.0002 0.0070 -0.0096 -0.0062 0.0047 0.0002 0.0267 20 B :fyyz 0.0002 0.0070 -0.0096 -0.0062 0.0047 0.0002 0.0267 21 B :fzzz 0.0002 0.0086 -0.0161 -0.0149 0.0067 0.0107 0.0340 22 B :fxxz 0.0002 -0.0013 -0.0054 -0.0057 0.0095 0.2171 0.2309 23 B :fyyz 0.0002 -0.0013 -0.0054 -0.0057 0.0095 0.2171 0.2309 24 B :fzzz 0.0001 -0.0030 -0.0066 -0.0071 0.0120 0.2448 0.2551 25 B :g500 0.0000 -0.0002 -0.0000 0.0006 -0.0018 0.0483 -0.0532 26 B :g500 0.0001 -0.0003 -0.0000 0.0013 -0.0036 0.0967 -0.1064 27 B :g500 -0.0000 0.0023 -0.0009 -0.0032 -0.0033 0.0899 -0.0959 28 B :g500 0.0000 -0.0002 -0.0000 0.0006 -0.0018 0.0483 -0.0532 29 B :g500 -0.0000 0.0023 -0.0009 -0.0032 -0.0033 0.0899 -0.0959 30 B :g500 -0.0001 0.0023 -0.0017 -0.0042 -0.0012 0.0436 -0.0403 31 F :s 1.0020 -0.0054 0.0076 -0.0052 0.0011 0.0080 0.0055 32 F :s 0.0134 0.0741 -0.9945 0.0980 0.1777 -0.0564 -0.0709 33 F :s 0.0012 0.0071 0.0012 0.0046 0.0193 -0.1099 -0.1789 34 F :s 0.0037 -0.0851 0.0557 0.3756 -0.0223 -0.5128 -0.0631 35 F :s -0.0070 0.0307 0.1363 0.1453 -0.2194 0.1166 2.7427 36 F :pz -0.0106 -0.0716 0.2465 1.0856 -0.0251 -0.1300 -0.0231 37 F :pz 0.0047 0.0058 -0.0200 0.0237 0.0007 0.0089 0.0632 38 F :pz -0.0015 0.0634 0.0306 -0.3462 0.0399 0.1828 -0.4613 39 F :pz 0.0029 0.0108 -0.0467 -0.1033 0.0931 -0.0390 -0.7201 45 F :dzz -0.0010 0.0171 -0.0205 -0.0273 0.0155 -0.0067 -0.0268 46 F :dxx 0.0006 0.0019 -0.0114 0.0228 0.0093 -0.1108 -0.1557 47 F :dyy 0.0006 0.0019 -0.0114 0.0228 0.0093 -0.1108 -0.1557 48 F :dzz 0.0012 -0.0034 -0.0293 0.0380 0.0161 -0.1080 -0.0471 52 F :fxxz 0.0003 -0.0005 -0.0057 0.0157 0.0017 -0.0032 0.0293 53 F :fyyz 0.0003 -0.0005 -0.0057 0.0157 0.0017 -0.0032 0.0293 54 F :fzzz 0.0003 -0.0020 -0.0017 0.0193 -0.0016 -0.0061 0.0127 Orbital 8 9 10 11 12 13 14 1 B :s 0.0314 0.0000 -0.2223 -0.1643 0.2466 0.2139 -0.0000 2 B :s -0.1074 0.0000 -0.7840 -0.3571 1.1897 1.4665 -0.0000 3 B :s -1.7924 0.0000 -7.6737 -7.3817 10.6050 2.2607 -0.0000 4 B :s -19.6466 -0.0000 2.9805 23.8710 15.5439 -39.0558 0.0000 5 B :s -2.9482 -0.0000 7.6434 7.1662 0.2261 -4.8452 0.0000 6 B :pz 0.0286 0.0000 -0.2270 -0.5829 0.3041 0.0536 -0.0000 7 B :pz -6.1071 0.0000 0.3253 0.0954 7.7119 -10.4924 -0.0000 8 B :pz 2.5391 -0.0000 -7.4751 8.9519 -9.8584 8.2910 0.0000 9 B :pz -0.3161 0.0000 1.1390 -1.1541 -0.4342 -0.6892 -0.0000 10 B :dxx -0.0457 0.1367 0.3225 0.3086 -0.2308 -0.3251 -0.2910 11 B :dyy -0.0457 -0.1367 0.3225 0.3086 -0.2308 -0.3251 0.2910 12 B :dzz -0.1882 0.0000 0.2763 0.2574 -0.5303 -0.3366 -0.0000 13 B :dxx 1.0872 -0.7579 -2.3843 -3.1974 0.9425 3.1675 2.1522 14 B :dyy 1.0872 0.7579 -2.3843 -3.1974 0.9425 3.1675 -2.1522 15 B :dzz -0.4694 -0.0000 -2.4455 -2.7220 3.3976 0.1167 0.0000 16 B :dxx 1.6294 0.6626 -1.7297 -2.5552 -0.2299 2.4070 -0.5246 17 B :dyy 1.6294 -0.6626 -1.7297 -2.5552 -0.2299 2.4070 0.5246 18 B :dzz 0.2629 0.0000 -2.8019 -2.1397 -2.2816 1.4553 -0.0000 19 B :fxxz 0.0542 0.0038 0.0304 -0.0792 0.0094 0.0335 0.0050 20 B :fyyz 0.0542 -0.0038 0.0304 -0.0792 0.0094 0.0335 -0.0050 21 B :fzzz -0.0184 -0.0000 0.0174 -0.0860 -0.0398 -0.0719 0.0000 22 B :fxxz -1.0024 0.0287 0.3675 -0.4955 1.9215 -2.2682 0.2587 23 B :fyyz -1.0024 -0.0287 0.3675 -0.4955 1.9215 -2.2682 -0.2587 24 B :fzzz -1.2113 0.0000 0.3136 -0.5177 1.6690 -2.5925 -0.0000 25 B :g500 -0.0360 0.0636 0.1018 0.1242 -0.0389 -0.1296 -0.1620 26 B :g500 -0.0719 -0.0000 0.2036 0.2484 -0.0778 -0.2591 0.0000 27 B :g500 -0.0249 0.0683 0.1987 0.2127 -0.2350 -0.1268 -0.1356 28 B :g500 -0.0360 -0.0636 0.1018 0.1242 -0.0389 -0.1296 0.1620 29 B :g500 -0.0249 -0.0683 0.1987 0.2127 -0.2350 -0.1268 0.1356 30 B :g500 -0.0023 0.0000 0.0907 0.0875 -0.2346 -0.0181 -0.0000 31 F :s 0.0281 0.0000 0.0478 -0.0329 -0.0012 0.0285 -0.0000 32 F :s 0.0613 0.0000 0.3900 -0.3138 -0.0504 0.2308 -0.0000 33 F :s -0.3647 0.0000 -0.5811 0.5703 0.3154 -0.2392 -0.0000 34 F :s 1.7412 -0.0000 -0.7071 0.4734 -0.2392 1.9716 0.0000 35 F :s 21.5761 0.0000 12.5330 -12.8813 -25.3080 32.8696 -0.0000 36 F :pz 0.1811 -0.0000 0.2170 0.0228 -0.1258 -0.1868 0.0000 37 F :pz 0.0263 -0.0000 0.0749 -0.1483 -0.0049 -0.0603 0.0000 38 F :pz -2.0590 0.0000 -0.5937 1.2588 1.9271 -2.4226 -0.0000 39 F :pz -3.9609 -0.0000 -1.0732 1.9457 11.9239 -5.4472 0.0000 40 F :dxx -0.0117 0.0013 -0.0160 0.0149 0.0038 -0.0110 0.0067 41 F :dyy -0.0117 -0.0013 -0.0160 0.0149 0.0038 -0.0110 -0.0067 42 F :dzz -0.0079 -0.0000 -0.0168 0.0029 -0.0057 -0.0050 0.0000 43 F :dxx -0.0248 0.0042 -0.0406 0.0421 0.0094 -0.0225 0.0084 44 F :dyy -0.0248 -0.0042 -0.0406 0.0421 0.0094 -0.0225 -0.0084 45 F :dzz -0.0211 -0.0000 -0.0417 0.0421 0.0740 0.0150 0.0000 46 F :dxx -0.4215 -0.0064 -0.6288 0.6031 0.4141 -0.4660 -0.0614 47 F :dyy -0.4215 0.0064 -0.6288 0.6031 0.4141 -0.4660 0.0614 48 F :dzz -0.1938 -0.0000 -0.5708 0.3342 -0.4199 -0.2301 0.0000 52 F :fxxz 0.0671 0.0041 0.0426 -0.0865 0.0076 0.0622 0.0103 53 F :fyyz 0.0671 -0.0041 0.0426 -0.0865 0.0076 0.0622 -0.0103 54 F :fzzz 0.0640 -0.0000 0.0372 -0.0427 0.0416 0.0751 0.0000 56 F :g500 -0.0109 0.0000 -0.0119 0.0128 0.0073 -0.0101 -0.0000 57 F :g500 -0.0039 0.0002 -0.0128 0.0076 -0.0010 -0.0007 0.0021 59 F :g500 -0.0039 -0.0002 -0.0128 0.0076 -0.0010 -0.0007 -0.0021 Orbital 15 10 B :dxx 0.2184 11 B :dyy -0.2184 13 B :dxx -1.0626 14 B :dyy 1.0626 16 B :dxx 0.2445 17 B :dyy -0.2445 19 B :fxxz 0.0263 20 B :fyyz -0.0263 22 B :fxxz 0.5940 23 B :fyyz -0.5940 25 B :g500 0.0890 27 B :g500 0.1634 28 B :g500 -0.0890 29 B :g500 -0.1634 46 F :dxx -0.3207 47 F :dyy 0.3207 52 F :fxxz 0.0528 53 F :fyyz -0.0528 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.8029 -0.0778 -0.3837 0.2273 -0.9392 -0.9588 0.0000 2 B :px 0.1401 -0.6072 1.2502 0.4532 -3.1571 -0.2821 -0.0000 3 B :px 0.4200 2.5107 -2.8787 -8.2788 1.6092 11.0162 -0.0000 4 B :px 0.1991 -1.5313 0.9480 1.2457 -0.5517 -0.5248 -0.0000 5 B :dxz -0.0462 0.0046 0.2956 -0.3437 -0.2171 -0.1806 -0.0000 6 B :dxz -0.0494 0.0007 -0.7872 0.6958 -1.5717 3.5497 0.0000 7 B :dxz -0.0010 -0.0745 1.1103 -1.6486 -2.1762 1.1861 0.0000 8 B :fxxx -0.0048 -0.0152 0.0006 0.0663 0.0217 -0.0878 0.0263 9 B :fxyy -0.0048 -0.0152 0.0006 0.0663 0.0217 -0.0878 -0.0790 10 B :fxzz -0.0237 -0.0141 0.0615 -0.0170 -0.1280 0.0218 -0.0000 11 B :fxxx -0.0109 -0.2645 0.2912 0.7097 -0.5552 -0.8402 -0.2179 12 B :fxyy -0.0109 -0.2645 0.2912 0.7097 -0.5552 -0.8402 0.6536 13 B :fxzz -0.0205 -0.2819 0.4603 0.4850 -1.0666 -0.4610 0.0000 14 B :g500 0.0010 -0.0023 0.0961 -0.0999 0.0281 -0.2087 -0.0054 15 B :g500 0.0010 -0.0023 0.0961 -0.0999 0.0281 -0.2087 0.0163 16 B :g500 -0.0039 -0.0035 0.1180 -0.1271 -0.0200 -0.1842 -0.0000 17 F :px -0.9283 0.1780 0.1931 0.3387 0.0683 0.4038 0.0000 18 F :px -0.0060 -0.0317 0.0850 0.0163 -0.1165 -0.1249 -0.0000 19 F :px 0.1371 0.1694 -0.8232 0.6639 1.7651 -0.1783 0.0000 20 F :px 0.1202 0.1313 -0.5987 2.0387 5.8881 -5.6127 -0.0000 21 F :dxz 0.0065 -0.0008 0.0073 -0.0077 -0.0066 0.0162 -0.0000 22 F :dxz 0.0319 -0.0027 0.0030 0.0005 0.0570 -0.0293 -0.0000 23 F :dxz 0.0071 -0.0155 0.2559 -0.3867 -0.7019 0.6310 0.0000 27 F :fxxx -0.0038 -0.0147 0.0368 0.0064 -0.0490 -0.0570 0.0016 28 F :fxyy -0.0038 -0.0147 0.0368 0.0064 -0.0490 -0.0570 -0.0047 29 F :fxzz -0.0121 -0.0140 0.0210 0.0461 0.0223 -0.1371 -0.0000 32 F :g500 0.0017 -0.0001 0.0042 -0.0091 -0.0128 0.0122 0.0000 Orbital 8 9 10 11 1 B :px 0.0792 -0.9460 0.5804 -0.0766 2 B :px -2.4851 4.7134 3.1332 -3.3126 3 B :px -6.6412 -5.9471 4.7586 -7.6977 4 B :px 0.3813 1.1278 -0.3772 0.3382 5 B :dxz -1.3872 -0.0328 -0.4092 -0.3558 6 B :dxz 3.0553 3.7413 7.5630 -2.6221 7 B :dxz -1.8934 1.2326 0.8093 -0.8518 8 B :fxxx 0.1342 0.0351 -0.0687 0.2135 9 B :fxyy 0.1342 0.0351 -0.0687 0.2135 10 B :fxzz -0.2003 0.2264 0.1862 -0.0353 11 B :fxxx 0.7311 1.1868 -0.4876 0.7841 12 B :fxyy 0.7311 1.1868 -0.4876 0.7841 13 B :fxzz -0.3217 2.5054 1.4359 0.6588 14 B :g500 -0.4047 -0.1368 -0.4013 0.1335 15 B :g500 -0.4047 -0.1368 -0.4013 0.1335 16 B :g500 -0.5221 -0.0303 -0.2555 0.1426 17 F :px -0.3152 -0.1419 -0.5333 0.4466 18 F :px -0.3634 1.0626 1.6718 1.0946 19 F :px 4.1715 -6.2700 -9.7578 -2.4619 20 F :px 3.7091 -4.6414 -4.4162 4.4272 21 F :dxz -0.0241 0.0284 0.0185 -0.0504 22 F :dxz 0.0410 0.0127 -0.0844 0.0127 23 F :dxz -1.3967 0.9506 0.5323 -2.5068 24 F :fxxx -0.0021 0.0100 0.0144 0.0171 25 F :fxyy -0.0021 0.0100 0.0144 0.0171 26 F :fxzz 0.0010 0.0042 0.0155 0.0095 27 F :fxxx -0.1466 0.4265 0.6801 0.4255 28 F :fxyy -0.1466 0.4265 0.6801 0.4255 29 F :fxzz -0.0276 0.3825 0.6116 0.7095 30 F :g500 -0.0153 0.0105 0.0288 -0.0109 31 F :g500 -0.0153 0.0105 0.0288 -0.0109 32 F :g500 -0.0293 0.0124 0.0268 -0.0373 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.8029 -0.0778 -0.3837 0.2273 -0.9392 -0.9588 -0.0000 2 B :py 0.1401 -0.6072 1.2502 0.4532 -3.1571 -0.2821 0.0000 3 B :py 0.4200 2.5107 -2.8787 -8.2788 1.6092 11.0162 0.0000 4 B :py 0.1991 -1.5313 0.9480 1.2457 -0.5517 -0.5248 0.0000 5 B :dyz -0.0462 0.0046 0.2956 -0.3437 -0.2171 -0.1806 -0.0000 6 B :dyz -0.0494 0.0007 -0.7872 0.6958 -1.5717 3.5497 -0.0000 7 B :dyz -0.0010 -0.0745 1.1103 -1.6486 -2.1762 1.1861 0.0000 8 B :fxxy -0.0048 -0.0152 0.0006 0.0663 0.0217 -0.0878 -0.0790 9 B :fyyy -0.0048 -0.0152 0.0006 0.0663 0.0217 -0.0878 0.0263 10 B :fyzz -0.0237 -0.0141 0.0615 -0.0170 -0.1280 0.0218 -0.0000 11 B :fxxy -0.0109 -0.2645 0.2912 0.7097 -0.5552 -0.8402 0.6536 12 B :fyyy -0.0109 -0.2645 0.2912 0.7097 -0.5552 -0.8402 -0.2179 13 B :fyzz -0.0205 -0.2819 0.4603 0.4850 -1.0666 -0.4610 -0.0000 14 B :g500 0.0010 -0.0023 0.0961 -0.0999 0.0281 -0.2087 0.0163 15 B :g500 0.0010 -0.0023 0.0961 -0.0999 0.0281 -0.2087 -0.0054 16 B :g500 -0.0039 -0.0035 0.1180 -0.1271 -0.0200 -0.1842 -0.0000 17 F :py -0.9283 0.1780 0.1931 0.3387 0.0683 0.4038 0.0000 18 F :py -0.0060 -0.0317 0.0850 0.0163 -0.1165 -0.1249 -0.0000 19 F :py 0.1371 0.1694 -0.8232 0.6639 1.7651 -0.1783 0.0000 20 F :py 0.1202 0.1313 -0.5987 2.0387 5.8881 -5.6127 -0.0000 21 F :dyz 0.0065 -0.0008 0.0073 -0.0077 -0.0066 0.0162 -0.0000 22 F :dyz 0.0319 -0.0027 0.0030 0.0005 0.0570 -0.0293 -0.0000 23 F :dyz 0.0071 -0.0155 0.2559 -0.3867 -0.7019 0.6310 0.0000 27 F :fxxy -0.0038 -0.0147 0.0368 0.0064 -0.0490 -0.0570 -0.0047 28 F :fyyy -0.0038 -0.0147 0.0368 0.0064 -0.0490 -0.0570 0.0016 29 F :fyzz -0.0121 -0.0140 0.0210 0.0461 0.0223 -0.1371 -0.0000 32 F :g500 0.0017 -0.0001 0.0042 -0.0091 -0.0128 0.0122 0.0000 Orbital 8 9 10 11 1 B :py 0.0792 -0.9460 0.5804 -0.0766 2 B :py -2.4851 4.7134 3.1332 -3.3126 3 B :py -6.6412 -5.9471 4.7586 -7.6977 4 B :py 0.3813 1.1278 -0.3772 0.3382 5 B :dyz -1.3872 -0.0328 -0.4092 -0.3558 6 B :dyz 3.0553 3.7413 7.5630 -2.6221 7 B :dyz -1.8934 1.2326 0.8093 -0.8518 8 B :fxxy 0.1342 0.0351 -0.0687 0.2135 9 B :fyyy 0.1342 0.0351 -0.0687 0.2135 10 B :fyzz -0.2003 0.2264 0.1862 -0.0353 11 B :fxxy 0.7311 1.1868 -0.4876 0.7841 12 B :fyyy 0.7311 1.1868 -0.4876 0.7841 13 B :fyzz -0.3217 2.5054 1.4359 0.6588 14 B :g500 -0.4047 -0.1368 -0.4013 0.1335 15 B :g500 -0.4047 -0.1368 -0.4013 0.1335 16 B :g500 -0.5221 -0.0303 -0.2555 0.1426 17 F :py -0.3152 -0.1419 -0.5333 0.4466 18 F :py -0.3634 1.0626 1.6718 1.0946 19 F :py 4.1715 -6.2700 -9.7578 -2.4619 20 F :py 3.7091 -4.6414 -4.4162 4.4272 21 F :dyz -0.0241 0.0284 0.0185 -0.0504 22 F :dyz 0.0410 0.0127 -0.0844 0.0127 23 F :dyz -1.3967 0.9506 0.5323 -2.5068 24 F :fxxy -0.0021 0.0100 0.0144 0.0171 25 F :fyyy -0.0021 0.0100 0.0144 0.0171 26 F :fyzz 0.0010 0.0042 0.0155 0.0095 27 F :fxxy -0.1466 0.4265 0.6801 0.4255 28 F :fyyy -0.1466 0.4265 0.6801 0.4255 29 F :fyzz -0.0276 0.3825 0.6116 0.7095 30 F :g500 -0.0153 0.0105 0.0288 -0.0109 31 F :g500 -0.0153 0.0105 0.0288 -0.0109 32 F :g500 -0.0293 0.0124 0.0268 -0.0373 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :dxy 0.2734 -0.5820 -0.4368 -0.2140 -1.6742 -0.0000 -0.4200 2 B :dxy -1.5158 4.3044 2.1252 3.6269 6.0772 0.0000 0.1063 3 B :dxy 1.3251 -1.0492 -0.4889 -0.3713 -0.7863 -0.0000 -0.0512 4 B :fxyz 0.0077 0.0100 -0.0526 0.4476 -0.3281 0.0000 0.0354 5 B :fxyz 0.0575 0.5173 -1.1879 1.1401 -0.4246 0.0000 -0.8050 6 B :g500 0.1273 -0.3240 -0.1781 -0.2324 -0.6889 -0.2891 0.0252 7 B :g500 0.1273 -0.3240 -0.1781 -0.2324 -0.6889 0.2891 0.0252 8 B :g500 0.1366 -0.2712 -0.3269 0.0627 -0.8437 -0.0000 -0.9894 9 F :dxy 0.0026 0.0135 -0.0045 -0.0211 -0.0040 -0.0000 0.0379 10 F :dxy 0.0083 0.0168 0.0035 -0.0899 -0.0213 0.0000 -0.0897 11 F :dxy -0.0129 -0.1228 0.6413 -2.6835 1.2201 -0.0000 1.5319 12 F :fxyz -0.0020 -0.0039 0.0114 -0.0215 0.0215 0.0000 0.0209 13 F :fxyz 0.0082 0.0206 -0.1057 0.3190 -0.1630 0.0000 -0.3579 14 F :g500 -0.0002 0.0032 -0.0024 0.0132 -0.0040 0.0027 0.0357 15 F :g500 -0.0002 0.0032 -0.0024 0.0132 -0.0040 -0.0027 0.0357 16 F :g500 0.0004 0.0043 -0.0013 -0.0147 0.0073 -0.0000 0.0366 Orbital 8 9 10 1 B :dxy 0.4338 0.0172 -0.6322 2 B :dxy 2.0089 5.3280 -0.9628 3 B :dxy -0.1096 -0.5097 0.0344 4 B :fxyz 1.8213 -0.5345 -0.4065 5 B :fxyz 0.5964 -0.1077 -0.5126 6 B :g500 -0.1783 -0.6959 0.0090 7 B :g500 -0.1783 -0.6959 0.0090 8 B :g500 0.8028 -0.8661 0.0138 9 F :dxy 0.0038 0.0276 -0.1722 10 F :dxy 0.2384 -0.0442 -0.0112 11 F :dxy -2.9415 0.6928 1.8827 12 F :fxyz -0.0277 0.0147 0.0828 13 F :fxyz 0.5327 -0.3888 -1.2344 14 F :g500 -0.0122 0.0165 -0.1072 15 F :g500 -0.0122 0.0165 -0.1072 16 F :g500 -0.0758 0.0273 -0.0897 Total CPU time used in SIRIUS : 2.43 seconds Total wall time used in SIRIUS : 0.86 seconds Date and time (Linux) : Wed Jan 22 09:39:56 2020 Host name : nazare040.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster MP2 energy : -123.0155203953766545 Iter. 1: Coupled cluster CC2 energy : -123.0154950333535453 Iter. 2: Coupled cluster CC2 energy : -123.0171581928605917 Iter. 3: Coupled cluster CC2 energy : -123.0172990293909265 Iter. 4: Coupled cluster CC2 energy : -123.0172389027583932 Iter. 5: Coupled cluster CC2 energy : -123.0172354554219396 Iter. 6: Coupled cluster CC2 energy : -123.0172380303346245 Iter. 7: Coupled cluster CC2 energy : -123.0172379386627597 Iter. 8: Coupled cluster CC2 energy : -123.0172378642764102 Iter. 9: Coupled cluster CC2 energy : -123.0172378856466366 Iter. 10: Coupled cluster CC2 energy : -123.0172378882723621 CC2 energy converged to within 0.10D-07 is -123.017237888272 Final 2-norm of the CC vector function: 2.34682430D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -122.6020017519 Total MP2 energy: -123.0155203954 Total CC2 energy: -123.0172378883 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.221 Start vector guessed from diagonal ... selected element no.222 Start vector guessed from diagonal ... selected element no.223 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2657837682 7.2323442333 2 0.3353804216 9.1261655084 3 0.4805729502 13.0770551894 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.751454120071315 @@ 1 2 -122.681857466681024 @@ 1 3 -122.536664938049782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4522 % Double Excitation Contribution : 2.5478 % ||T1||/||T2|| : 6.1846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.972676 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.076762 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.053711 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.050846 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.047088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.197436 Printed all double excitations greater than 0.031924 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6932 % Double Excitation Contribution : 2.3068 % ||T1||/||T2|| : 6.5077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.974636 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.058786 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.084476 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.037335 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.039259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.197680 Printed all double excitations greater than 0.030376 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4208 % Double Excitation Contribution : 2.5792 % ||T1||/||T2|| : 6.1458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.976928 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.040352 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.072329 | | 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | 0.034570 | | 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.036241 | | 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | -0.046070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.197404 Printed all double excitations greater than 0.032120 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.221 Start vector guessed from diagonal ... selected element no.222 Start vector guessed from diagonal ... selected element no.223 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2449943548 6.6666355176 2 0.3003023883 8.1716436681 3 0.4435886347 12.0706607702 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.772243533477109 @@ 1 2 -122.716935499939169 @@ 1 3 -122.573649253566074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4896 % Double Excitation Contribution (+/-): 0.0842 % / 0.4263 % ||T1||/||T2|| : 13.9610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.957311 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.027903 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.024995 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.017975 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.014726 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.018954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.199489 Printed all double excitations greater than 0.014289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5867 % Double Excitation Contribution (+/-): 0.0508 % / 0.3625 % ||T1||/||T2|| : 15.5223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.964787 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.030582 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.017253 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.015114 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.022848 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.013165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.199586 Printed all double excitations greater than 0.012858 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4806 % Double Excitation Contribution (+/-): 0.0739 % / 0.4455 % ||T1||/||T2|| : 13.8395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.961750 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.035820 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.022235 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.014545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.199480 Printed all double excitations greater than 0.014414 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.127 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2691852643 7.3249036506 2 0.4393623999 11.9556590700 3 0.5377893850 14.6339935796 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.748052623970722 @@ 2 2 -122.577875488412431 @@ 2 3 -122.479448503258851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6765 % Double Excitation Contribution : 3.3235 % ||T1||/||T2|| : 5.3934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.973919 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.085845 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.079729 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.062997 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.042135 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.043182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.196648 Printed all double excitations greater than 0.036461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7115 % Double Excitation Contribution : 2.2885 % ||T1||/||T2|| : 6.5343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.972771 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.050288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.197698 Printed all double excitations greater than 0.030255 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5105 % Double Excitation Contribution : 3.4895 % ||T1||/||T2|| : 5.2591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.969643 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.042710 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.073104 | | 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | 0.066569 | | 1 1 2 1 | 41 24 1 4 | 196 189 | 42684 | -0.049648 | | 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | 0.056017 | | 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | -0.049894 | | 1 1 2 1 | 47 24 1 4 | 202 189 | 42690 | -0.040273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.196480 Printed all double excitations greater than 0.037360 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.127 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2228665453 6.0645071914 2 0.3682219794 10.0198297557 3 0.5311050787 14.4521043528 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.794371342982188 @@ 2 2 -122.649015908883825 @@ 2 3 -122.486132809558271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6316 % Double Excitation Contribution (+/-): 0.0528 % / 0.3155 % ||T1||/||T2|| : 16.4462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.885283 | | 2 1 | 2 5 | 126 | | 0.424518 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.020075 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.022753 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.014386 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.015198 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.012445 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.013074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.199631 Printed all double excitations greater than 0.012138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4956 % Double Excitation Contribution (+/-): 0.0708 % / 0.4336 % ||T1||/||T2|| : 14.0448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.435685 | | 2 1 | 2 5 | 126 | | 0.863867 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.024805 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.019964 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.017158 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.018169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.199495 Printed all double excitations greater than 0.014204 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4243 % Double Excitation Contribution (+/-): 0.0746 % / 0.5011 % ||T1||/||T2|| : 13.1416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.969652 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | -0.025699 | | 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | 0.030674 | | 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.018978 | | 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | 0.016665 | | 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | 0.015784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.199423 Printed all double excitations greater than 0.015175 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.127 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2691852643 7.3249036506 2 0.4393623999 11.9556590700 3 0.5377893850 14.6339935797 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.748052623970693 @@ 3 2 -122.577875488412460 @@ 3 3 -122.479448503258368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6765 % Double Excitation Contribution : 3.3235 % ||T1||/||T2|| : 5.3934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.973919 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.085845 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.079729 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.062997 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.042135 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.043182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.196648 Printed all double excitations greater than 0.036461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7115 % Double Excitation Contribution : 2.2885 % ||T1||/||T2|| : 6.5343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.972771 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.050288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.197698 Printed all double excitations greater than 0.030255 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5105 % Double Excitation Contribution : 3.4895 % ||T1||/||T2|| : 5.2591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.969643 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.042710 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.073104 | | 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | 0.066569 | | 1 1 3 1 | 25 24 1 4 | 196 189 | 42684 | -0.049648 | | 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | 0.056017 | | 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | -0.049894 | | 1 1 3 1 | 31 24 1 4 | 202 189 | 42690 | -0.040273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.196480 Printed all double excitations greater than 0.037360 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.125 Start vector guessed from diagonal ... selected element no.126 Start vector guessed from diagonal ... selected element no.127 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2228665453 6.0645071914 2 0.3682219794 10.0198297557 3 0.5311050787 14.4521043528 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.794371342982174 @@ 3 2 -122.649015908883825 @@ 3 3 -122.486132809557873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6316 % Double Excitation Contribution (+/-): 0.0528 % / 0.3155 % ||T1||/||T2|| : 16.4462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.885283 | | 3 1 | 2 5 | 126 | | 0.424518 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.020075 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.022753 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.014386 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.015198 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.012445 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.013074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.199631 Printed all double excitations greater than 0.012138 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4956 % Double Excitation Contribution (+/-): 0.0708 % / 0.4336 % ||T1||/||T2|| : 14.0448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.435685 | | 3 1 | 2 5 | 126 | | 0.863867 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.024805 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.019964 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.017158 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.018169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.199495 Printed all double excitations greater than 0.014204 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4243 % Double Excitation Contribution (+/-): 0.0746 % / 0.5011 % ||T1||/||T2|| : 13.1416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.969652 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | -0.025699 | | 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | 0.030674 | | 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.018978 | | 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | 0.016665 | | 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | 0.015784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.199423 Printed all double excitations greater than 0.015175 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4714700713 12.8293532529 2 0.8875395541 24.1511798075 3 0.8919599530 24.2714649818 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.545767817000794 @@ 4 2 -122.129698334194956 @@ 4 3 -122.125277935242124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3075 % Double Excitation Contribution : 3.6925 % ||T1||/||T2|| : 5.1070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.978415 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.073520 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.042406 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.042405 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.042679 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.067697 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.053713 | | 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.064091 | | 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.042538 | | 4 1 1 1 | 6 44 5 3 | 70 154 | 72872 | -0.040031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.196273 Printed all double excitations greater than 0.038432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8433 % Double Excitation Contribution : 12.1567 % ||T1||/||T2|| : 2.6881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.617252 | | 3 2 | 1 1 | 81 | | -0.617251 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.278009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9161 Printed all single excitations greater than 0.187450 Printed all double excitations greater than 0.069733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5465 % Double Excitation Contribution : 4.4535 % ||T1||/||T2|| : 4.6319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.639885 | | 3 2 | 1 1 | 81 | | 0.639895 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.039280 | | 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.011548 | | 3 2 1 1 | 4 1 5 5 | 128 125 | 28152 | 0.009000 | | 3 2 1 1 | 5 1 5 5 | 129 125 | 28153 | 0.009801 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.039276 | | 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.011516 | | 3 2 1 1 | 1 4 5 5 | 125 128 | 28827 | -0.009006 | | 3 2 1 1 | 1 5 5 5 | 125 129 | 29053 | -0.009789 | | 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.009975 | | 4 2 2 1 | 16 1 1 3 | 171 63 | 14183 | 0.009963 | | 4 2 2 1 | 1 1 1 5 | 156 125 | 28180 | 0.009156 | | 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.015986 | | 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.014066 | | 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | -0.009975 | | 1 2 3 1 | 43 1 1 3 | 214 63 | 14226 | 0.009963 | | 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.015983 | | 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.014066 | | 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.015985 | | 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.014069 | | 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.009974 | | 3 1 1 2 | 1 4 3 1 | 63 159 | 35771 | -0.009963 | | 3 1 1 2 | 1 17 5 1 | 125 172 | 38771 | -0.009157 | | 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.015983 | | 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.014068 | | 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.009974 | | 3 1 1 2 | 1 32 3 1 | 63 187 | 42099 | 0.009963 | | 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.009851 | | 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.020838 | | 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.015948 | | 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | 0.022925 | | 4 1 1 1 | 10 27 1 4 | 10 192 | 78208 | -0.012582 | | 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.018464 | | 4 1 1 1 | 14 27 1 4 | 14 192 | 78212 | 0.015226 | | 4 1 1 1 | 2 27 2 4 | 18 192 | 78216 | -0.015316 | | 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.009831 | | 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.038813 | | 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.009852 | | 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | -0.037625 | | 4 1 1 1 | 5 27 5 4 | 69 192 | 78267 | -0.009861 | | 4 1 1 1 | 6 27 5 4 | 70 192 | 78268 | 0.017489 | | 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.026745 | | 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.017882 | | 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.032755 | | 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | -0.023104 | | 4 1 1 1 | 9 28 1 4 | 9 193 | 78349 | 0.015506 | | 4 1 1 1 | 11 28 1 4 | 11 193 | 78351 | 0.008478 | | 4 1 1 1 | 12 28 1 4 | 12 193 | 78352 | -0.012762 | | 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.010873 | | 4 1 1 1 | 5 45 3 5 | 37 265 | 88601 | 0.008560 | | 4 1 1 1 | 9 45 3 5 | 41 265 | 88605 | 0.010215 | | 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.009850 | | 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | 0.037628 | | 4 1 1 1 | 8 46 1 5 | 8 266 | 88714 | 0.009861 | | 4 1 1 1 | 9 46 1 5 | 9 266 | 88715 | -0.017488 | | 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.026745 | | 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | 0.017880 | | 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.032752 | | 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | 0.023106 | | 4 1 1 1 | 11 46 4 5 | 59 266 | 88765 | -0.015506 | | 4 1 1 1 | 13 46 4 5 | 61 266 | 88767 | -0.008477 | | 4 1 1 1 | 14 46 4 5 | 62 266 | 88768 | 0.012760 | | 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.008536 | | 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.010872 | | 3 1 2 1 | 18 26 1 4 | 98 191 | 78154 | -0.008561 | | 3 1 2 1 | 22 26 1 4 | 102 191 | 78158 | -0.010216 | | 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.020840 | | 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.015947 | | 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | -0.022923 | | 3 1 2 1 | 11 45 1 5 | 91 265 | 88655 | 0.012581 | | 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.018465 | | 3 1 2 1 | 15 45 1 5 | 95 265 | 88659 | -0.015227 | | 3 1 2 1 | 19 45 1 5 | 99 265 | 88663 | 0.015314 | | 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.026746 | | 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | 0.019523 | | 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.036157 | | 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | 0.026501 | | 3 1 2 1 | 10 46 1 5 | 90 266 | 88796 | -0.016364 | | 3 1 2 1 | 12 46 1 5 | 92 266 | 88798 | -0.009067 | | 3 1 2 1 | 13 46 1 5 | 93 266 | 88799 | 0.015218 | | 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.009851 | | 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.026745 | | 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | -0.019524 | | 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.036159 | | 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | -0.026499 | | 2 1 3 1 | 9 27 1 4 | 120 192 | 78318 | 0.016363 | | 2 1 3 1 | 11 27 1 4 | 122 192 | 78320 | 0.009068 | | 2 1 3 1 | 12 27 1 4 | 123 192 | 78321 | -0.015220 | | 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | -0.008538 | | 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | -0.009833 | | 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.038808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9227 Printed all single excitations greater than 0.195496 Printed all double excitations greater than 0.008441 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 65 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4580451436 12.4640423891 2 0.8808226142 23.9684025771 3 0.8881606083 24.1680795539 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.559192744630849 @@ 4 2 -122.136415274023832 @@ 4 3 -122.129077279924317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5481 % Double Excitation Contribution (+/-): 0.0602 % / 0.3918 % ||T1||/||T2|| : 14.8416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.991503 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.024448 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.024173 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.019116 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.016147 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.016201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199548 Printed all double excitations greater than 0.013445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5122 % Double Excitation Contribution (+/-): 0.4415 % / 1.0463 % ||T1||/||T2|| : 8.1371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.630498 | | 2 3 | 2 1 | 113 | | 0.218411 | | 3 2 | 1 1 | 81 | | 0.630488 | | 3 2 | 2 1 | 82 | | 0.218412 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.019461 | | 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.005602 | | 3 2 1 1 | 5 1 5 5 | 129 125 | (-) 28153 | -0.005093 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.019477 | | 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.005598 | | 3 2 1 1 | 1 5 5 5 | 125 129 | (-) 29053 | 0.005092 | | 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005260 | | 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.006463 | | 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.008178 | | 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | 0.007294 | | 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | -0.008178 | | 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | -0.007293 | | 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005261 | | 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.006463 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.009191 | | 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.010070 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.007039 | | 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.007737 | | 4 1 1 1 | 8 27 1 4 | 8 192 | (+) 78206 | 0.010354 | | 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | -0.011100 | | 4 1 1 1 | 10 27 1 4 | 10 192 | (+) 78208 | -0.005309 | | 4 1 1 1 | 10 27 1 4 | 10 192 | (-) 78208 | 0.006090 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | -0.008168 | | 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.008981 | | 4 1 1 1 | 14 27 1 4 | 14 192 | (+) 78212 | 0.007255 | | 4 1 1 1 | 14 27 1 4 | 14 192 | (-) 78212 | -0.007397 | | 4 1 1 1 | 2 27 2 4 | 18 192 | (+) 78216 | -0.006664 | | 4 1 1 1 | 2 27 2 4 | 18 192 | (-) 78216 | 0.007458 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.015098 | | 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.018515 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | -0.015030 | | 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | 0.018151 | | 4 1 1 1 | 6 27 5 4 | 70 192 | (+) 78268 | 0.006804 | | 4 1 1 1 | 6 27 5 4 | 70 192 | (-) 78268 | -0.008517 | | 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.011122 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (+) 78344 | -0.004985 | | 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.008217 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.012820 | | 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.015489 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (+) 78347 | -0.010595 | | 4 1 1 1 | 7 28 1 4 | 7 193 | (-) 78347 | 0.011134 | | 4 1 1 1 | 9 28 1 4 | 9 193 | (+) 78349 | 0.007541 | | 4 1 1 1 | 9 28 1 4 | 9 193 | (-) 78349 | -0.007512 | | 4 1 1 1 | 12 28 1 4 | 12 193 | (+) 78352 | -0.005914 | | 4 1 1 1 | 12 28 1 4 | 12 193 | (-) 78352 | 0.006203 | | 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.005290 | | 4 1 1 1 | 9 45 3 5 | 41 265 | (+) 88605 | -0.004892 | | 4 1 1 1 | 9 45 3 5 | 41 265 | (-) 88605 | 0.004981 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | -0.015033 | | 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | 0.018154 | | 4 1 1 1 | 9 46 1 5 | 9 266 | (+) 88715 | 0.006804 | | 4 1 1 1 | 9 46 1 5 | 9 266 | (-) 88715 | -0.008517 | | 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.011121 | | 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.008216 | | 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.015488 | | 4 1 1 1 | 9 46 4 5 | 57 266 | (-) 88763 | 0.011135 | | 4 1 1 1 | 11 46 4 5 | 59 266 | (-) 88765 | -0.007513 | | 4 1 1 1 | 14 46 4 5 | 62 266 | (-) 88768 | 0.006203 | | 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.005845 | | 4 1 1 1 | 5 48 4 5 | 53 268 | (+) 89043 | -0.007049 | | 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.012819 | | 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.005289 | | 3 1 2 1 | 22 26 1 4 | 102 191 | (+) 78158 | -0.004892 | | 3 1 2 1 | 22 26 1 4 | 102 191 | (-) 78158 | 0.004981 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.009191 | | 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.010070 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.007038 | | 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.007736 | | 3 1 2 1 | 9 45 1 5 | 89 265 | (+) 88653 | 0.010353 | | 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | -0.011099 | | 3 1 2 1 | 11 45 1 5 | 91 265 | (+) 88655 | -0.005310 | | 3 1 2 1 | 11 45 1 5 | 91 265 | (-) 88655 | 0.006090 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.008169 | | 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.008982 | | 3 1 2 1 | 15 45 1 5 | 95 265 | (+) 88659 | 0.007256 | | 3 1 2 1 | 15 45 1 5 | 95 265 | (-) 88659 | -0.007398 | | 3 1 2 1 | 19 45 1 5 | 99 265 | (+) 88663 | -0.006663 | | 3 1 2 1 | 19 45 1 5 | 99 265 | (-) 88663 | 0.007458 | | 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.012639 | | 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.009390 | | 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.017411 | | 3 1 2 1 | 8 46 1 5 | 88 266 | (-) 88794 | 0.013096 | | 3 1 2 1 | 10 46 1 5 | 90 266 | (-) 88796 | -0.008012 | | 3 1 2 1 | 13 46 1 5 | 93 266 | (-) 88799 | 0.007503 | | 3 1 2 1 | 26 48 1 5 | 106 268 | (+) 89096 | 0.004984 | | 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.012641 | | 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.009391 | | 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.017412 | | 2 1 3 1 | 7 27 1 4 | 118 192 | (-) 78316 | 0.013094 | | 2 1 3 1 | 9 27 1 4 | 120 192 | (-) 78318 | -0.008011 | | 2 1 3 1 | 12 27 1 4 | 123 192 | (-) 78321 | 0.007504 | | 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.005844 | | 2 1 3 1 | 3 29 1 4 | 114 194 | (+) 78596 | -0.007049 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.015096 | | 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.018511 | | 2 1 3 1 | 12 55 1 5 | 123 275 | (+) 90107 | 0.010596 | | 3 2 2 2 | 7 5 1 1 | 87 280 | (+) 90781 | -0.007541 | | 3 2 2 2 | 24 12 1 1 | 104 287 | (+) 91792 | 0.005914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.198507 Printed all double excitations greater than 0.004879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9350 % Double Excitation Contribution (+/-): 0.4698 % / 3.5952 % ||T1||/||T2|| : 4.8580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.641616 | | 3 2 | 1 1 | 81 | | 0.641624 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.155428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9206 Printed all single excitations greater than 0.195893 Printed all double excitations greater than 0.040324 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -123.0172378882723621 Iter. 1: Coupled cluster CCSD energy : -123.0227186119624747 Iter. 2: Coupled cluster CCSD energy : -123.0276847551223653 Iter. 3: Coupled cluster CCSD energy : -123.0273385069795609 Iter. 4: Coupled cluster CCSD energy : -123.0272012394374173 Iter. 5: Coupled cluster CCSD energy : -123.0272123426112927 Iter. 6: Coupled cluster CCSD energy : -123.0272122130637769 Iter. 7: Coupled cluster CCSD energy : -123.0272117264241416 Iter. 8: Coupled cluster CCSD energy : -123.0272117622412225 Iter. 9: Coupled cluster CCSD energy : -123.0272118061199649 Iter. 10: Coupled cluster CCSD energy : -123.0272118131487389 CCSD energy converged to within 0.10D-07 is -123.027211813149 Final 2-norm of the CC vector function: 5.84269692D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -122.6020017519 Total RSTAR energy: -123.0172378883 Total CCSD energy: -123.0272118131 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2648277127 7.2063286408 2 0.3324170392 9.0455277718 3 0.4779308971 13.0051612673 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.762384100409719 @@ 1 2 -122.694794773941737 @@ 1 3 -122.549280916029744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0613 % Double Excitation Contribution : 3.9387 % ||T1||/||T2|| : 4.9385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.965964 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.084936 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.072357 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.074056 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.063891 | | 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.042888 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.051663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196022 Printed all double excitations greater than 0.039692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8535 % Double Excitation Contribution : 4.1465 % ||T1||/||T2|| : 4.8080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.966258 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.081465 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.106557 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.057315 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.071658 | | 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.043865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.195810 Printed all double excitations greater than 0.040726 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5271 % Double Excitation Contribution : 4.4729 % ||T1||/||T2|| : 4.6213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.966773 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.050400 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.102540 | | 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | 0.046954 | | 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.048647 | | 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | -0.065634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.195476 Printed all double excitations greater than 0.042299 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2455206919 6.6809578787 2 0.3005504900 8.1783948579 3 0.4430932403 12.0571804036 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.781691121252663 @@ 1 2 -122.726661323148377 @@ 1 3 -122.584118572811732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2442 % Double Excitation Contribution (+/-): 0.0842 % / 0.6716 % ||T1||/||T2|| : 11.4591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.958575 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.035627 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.029750 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.022499 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.020692 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.027278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.199243 Printed all double excitations greater than 0.017387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3094 % Double Excitation Contribution (+/-): 0.0472 % / 0.6434 % ||T1||/||T2|| : 11.9914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.966298 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.040469 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.025879 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.022232 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.029572 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.020042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.199308 Printed all double excitations greater than 0.016621 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1471 % Double Excitation Contribution (+/-): 0.0723 % / 0.7807 % ||T1||/||T2|| : 10.7816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.961002 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.046900 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.032493 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.021095 | | 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | -0.021268 | | 1 1 1 1 | 8 3 5 5 | 228 223 | (-) 26101 | -0.020281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.199145 Printed all double excitations greater than 0.018471 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2667409820 7.2583913467 2 0.4382946483 11.9266040711 3 0.5330239103 14.5043184156 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.760470831114446 @@ 2 2 -122.588917164883142 @@ 2 3 -122.494187902872000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7530 % Double Excitation Contribution : 5.2470 % ||T1||/||T2|| : 4.2495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.963350 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.100493 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.102023 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.078744 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.060838 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.061042 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.057563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.194682 Printed all double excitations greater than 0.045813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3749 % Double Excitation Contribution : 3.6251 % ||T1||/||T2|| : 5.1561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.965878 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.039875 | | 2 1 1 1 | 25 23 3 4 | 87 188 | 42349 | 0.043313 | | 2 1 1 1 | 29 23 3 4 | 91 188 | 42353 | -0.041155 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.051851 | | 3 3 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.043313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.196341 Printed all double excitations greater than 0.038079 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0599 % Double Excitation Contribution : 6.9401 % ||T1||/||T2|| : 3.6618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.950371 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.101981 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.110160 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.057566 | | 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | 0.084108 | | 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | 0.077130 | | 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | -0.059650 | | 1 1 2 1 | 47 24 1 4 | 202 189 | 42690 | -0.056140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.192935 Printed all double excitations greater than 0.052688 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2231364276 6.0718510630 2 0.3674241598 9.9981199812 3 0.5284723048 14.3804629300 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.804075385537786 @@ 2 2 -122.659787653317053 @@ 2 3 -122.498739508357914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3686 % Double Excitation Contribution (+/-): 0.0520 % / 0.5794 % ||T1||/||T2|| : 12.5449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.886898 | | 2 1 | 2 5 | 126 | | 0.418393 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.028344 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.032013 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.021453 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.022043 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.019067 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.020328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199368 Printed all double excitations greater than 0.015892 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1340 % Double Excitation Contribution (+/-): 0.0698 % / 0.7962 % ||T1||/||T2|| : 10.6992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.425826 | | 2 1 | 2 5 | 126 | | 0.866864 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.038714 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.029376 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.025918 | | 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.020014 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.022977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.199132 Printed all double excitations greater than 0.018612 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9108 % Double Excitation Contribution (+/-): 0.0716 % / 1.0176 % ||T1||/||T2|| : 9.5296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.967968 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | -0.034223 | | 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | 0.044850 | | 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.026916 | | 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.023097 | | 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | 0.025007 | | 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | 0.024809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198908 Printed all double excitations greater than 0.020873 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2667409820 7.2583913467 2 0.4382946483 11.9266040711 3 0.5330239103 14.5043184157 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.760470831114361 @@ 3 2 -122.588917164882929 @@ 3 3 -122.494187902870920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7530 % Double Excitation Contribution : 5.2470 % ||T1||/||T2|| : 4.2495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.963350 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.100493 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.102023 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.078744 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.060838 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.061042 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.057563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.194682 Printed all double excitations greater than 0.045813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3749 % Double Excitation Contribution : 3.6251 % ||T1||/||T2|| : 5.1561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.965878 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.039875 | | 3 1 1 1 | 25 23 3 4 | 87 188 | 42349 | -0.043313 | | 3 1 1 1 | 29 23 3 4 | 91 188 | 42353 | -0.041155 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.051851 | | 3 2 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.043313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.196341 Printed all double excitations greater than 0.038079 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0599 % Double Excitation Contribution : 6.9401 % ||T1||/||T2|| : 3.6618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.950371 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.101981 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.110160 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.057566 | | 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | 0.084108 | | 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | 0.077130 | | 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | -0.059650 | | 1 1 3 1 | 31 24 1 4 | 202 189 | 42690 | -0.056140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.192935 Printed all double excitations greater than 0.052688 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2231364276 6.0718510630 2 0.3674241598 9.9981199812 3 0.5284723048 14.3804629300 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.804075385537772 @@ 3 2 -122.659787653316727 @@ 3 3 -122.498739508357033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3686 % Double Excitation Contribution (+/-): 0.0520 % / 0.5794 % ||T1||/||T2|| : 12.5449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.886898 | | 3 1 | 2 5 | 126 | | 0.418393 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.028344 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.032013 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.021453 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.022043 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.019067 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.020328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199368 Printed all double excitations greater than 0.015892 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1340 % Double Excitation Contribution (+/-): 0.0698 % / 0.7962 % ||T1||/||T2|| : 10.6992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.425826 | | 3 1 | 2 5 | 126 | | 0.866864 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.038714 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.029376 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.025918 | | 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.020014 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.022977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.199132 Printed all double excitations greater than 0.018612 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9108 % Double Excitation Contribution (+/-): 0.0716 % / 1.0176 % ||T1||/||T2|| : 9.5296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.967968 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | -0.034223 | | 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | 0.044850 | | 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.026916 | | 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.023097 | | 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | 0.025007 | | 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | 0.024809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198908 Printed all double excitations greater than 0.020873 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4626211936 12.5885630424 2 0.6660182715 18.1232790769 3 0.7545258389 20.5316924985 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.564590619561912 @@ 4 2 -122.361193541639025 @@ 4 3 -122.272685974252923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7120 % Double Excitation Contribution : 9.2880 % ||T1||/||T2|| : 3.1252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.948882 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.123301 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.111463 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.111463 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.098089 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.084413 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.074174 | | 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.075348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.190486 Printed all double excitations greater than 0.060952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.0747 % Double Excitation Contribution : 93.9253 % ||T1||/||T2|| : 0.2543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.078072 | | 3 2 | 1 1 | 81 | | 0.078072 | | 4 1 | 1 5 | 65 | | -0.202317 | | 4 1 | 3 5 | 67 | | 0.071070 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.641552 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.442326 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.442326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9279 Printed all single excitations greater than 0.049294 Printed all double excitations greater than 0.193830 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2983 % Double Excitation Contribution : 97.7017 % ||T1||/||T2|| : 0.1534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.105372 | | 3 2 | 1 1 | 81 | | -0.105372 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.642832 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.642832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9212 Printed all single excitations greater than 0.030320 Printed all double excitations greater than 0.197688 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4556541152 12.3989791958 2 0.6392588859 17.3951191535 3 0.7603088651 20.6890566475 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.571557697939923 @@ 4 2 -122.387952927261480 @@ 4 3 -122.266902948009573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0818 % Double Excitation Contribution (+/-): 0.0617 % / 0.8566 % ||T1||/||T2|| : 10.3876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.989315 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.037633 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.037884 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.030310 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.025624 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.020866 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8230 % Double Excitation Contribution (+/-): 0.2179 % / 94.9591 % ||T1||/||T2|| : 0.2251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.137787 | | 2 3 | 2 1 | 113 | | 0.063396 | | 3 2 | 1 1 | 81 | | -0.137787 | | 3 2 | 2 1 | 82 | | -0.063396 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.627732 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.456625 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.456625 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.226397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.043923 Printed all double excitations greater than 0.195117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.4540 % Double Excitation Contribution (+/-): 0.2127 % / 87.3333 % ||T1||/||T2|| : 0.3772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.224005 | | 3 2 | 1 1 | 81 | | -0.224005 | | 4 1 | 1 5 | 65 | | 0.099909 | | 4 1 | 2 5 | 66 | | 0.077357 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.604265 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.604265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9201 Printed all single excitations greater than 0.070580 Printed all double excitations greater than 0.187132 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 337 Number of t2 amplitudes : 118408 Total number of amplitudes in ccsd : 118745 Iter. 1: Coupled cluster RSTAR energy : -123.0272118131487389 Iter. 1: Coupled cluster CC3 energy : -123.0361480411133925 Iter. 2: Coupled cluster CC3 energy : -123.0362176669391800 Iter. 3: Coupled cluster CC3 energy : -123.0364242549249951 Iter. 4: Coupled cluster CC3 energy : -123.0364506218030130 Iter. 5: Coupled cluster CC3 energy : -123.0364423487797296 Iter. 6: Coupled cluster CC3 energy : -123.0364428929893137 Iter. 7: Coupled cluster CC3 energy : -123.0364430828572324 Iter. 8: Coupled cluster CC3 energy : -123.0364429891695153 Iter. 9: Coupled cluster CC3 energy : -123.0364429988152182 CC3 energy converged to within 0.10D-07 is -123.036442998815 Final 2-norm of the CC vector function: 4.61102641D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -122.6020017519 Total RSTAR energy: -123.0272118131 Total CC3 energy: -123.0364429988 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 118745 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.477931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2633296504 7.1655642912 2 0.3310472542 9.0082540268 3 0.4763059178 12.9609433297 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.773113348403868 @@ 1 2 -122.705395744572598 @@ 1 3 -122.560137081054165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3621 % Double Excitation Contribution : 4.6379 % ||T1||/||T2|| : 4.5345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.962138 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.095463 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.076663 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.079013 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.071300 | | 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.043389 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.053053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.195307 Printed all double excitations greater than 0.043072 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4012 % Double Excitation Contribution : 4.5988 % ||T1||/||T2|| : 4.5546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.964387 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.087224 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.111793 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.059782 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.074469 | | 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.044137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195347 Printed all double excitations greater than 0.042890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7166 % Double Excitation Contribution : 5.2834 % ||T1||/||T2|| : 4.2340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.962606 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.052243 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.108784 | | 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | 0.049055 | | 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.050109 | | 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | -0.067561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.194645 Printed all double excitations greater than 0.045971 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= 0.476306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263330 7.165575 2 0.331048 9.008262 3 0.476307 12.960961 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -122.560136419706168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3621 % Double Excitation Contribution : 4.6379 % ||T1||/||T2|| : 4.5345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.962138 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.095463 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.076663 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.079013 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.071299 | | 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.043389 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.053053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.195307 Printed all double excitations greater than 0.043072 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4012 % Double Excitation Contribution : 4.5988 % ||T1||/||T2|| : 4.5546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.964386 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.087224 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.111793 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.059782 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.074469 | | 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.044137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195347 Printed all double excitations greater than 0.042890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7166 % Double Excitation Contribution : 5.2834 % ||T1||/||T2|| : 4.2340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.962606 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.052243 | | 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.108784 | | 1 1 1 1 | 3 3 5 5 | 223 223 | 24976 | 0.049054 | | 1 1 1 1 | 5 3 5 5 | 225 223 | 25423 | -0.050109 | | 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | -0.067561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.194645 Printed all double excitations greater than 0.045971 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= 0.331048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263424 7.168123 2 0.331107 9.009869 Converged root to diff. -0.000059 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -122.705336385032425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3968 % Double Excitation Contribution : 4.6032 % ||T1||/||T2|| : 4.5524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.962337 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.094862 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.076437 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.078772 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.070952 | | 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.043383 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.053015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.195343 Printed all double excitations greater than 0.042910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4203 % Double Excitation Contribution : 4.5797 % ||T1||/||T2|| : 4.5646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.964475 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.086936 | | 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.111543 | | 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.059691 | | 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | -0.074393 | | 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | -0.044132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195367 Printed all double excitations greater than 0.042801 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263465 7.169254 Converged root to diff. -0.000042 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -122.772977747981258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4125 % Double Excitation Contribution : 4.5875 % ||T1||/||T2|| : 4.5605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.962422 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.094599 | | 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.076332 | | 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.078653 | | 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.070787 | | 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | -0.043378 | | 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | -0.052985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.195359 Printed all double excitations greater than 0.042837 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 237153 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.443093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2448263869 6.6620648774 2 0.3006581324 8.1813239575 3 0.4424243387 12.0389786642 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.791616611963121 @@ 1 2 -122.735784866381977 @@ 1 3 -122.594018660114685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1178 % Double Excitation Contribution (+/-): 0.1021 % / 0.7800 % ||T1||/||T2|| : 10.5999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.958817 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.038847 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.032206 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.023659 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.021522 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.028257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.199116 Printed all double excitations greater than 0.018785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2143 % Double Excitation Contribution (+/-): 0.0571 % / 0.7286 % ||T1||/||T2|| : 11.2370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.967740 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.043937 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.027067 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.024100 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.030354 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.020474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.199213 Printed all double excitations greater than 0.017728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9953 % Double Excitation Contribution (+/-): 0.0865 % / 0.9182 % ||T1||/||T2|| : 9.9264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.961188 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.052069 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.034324 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.023084 | | 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | -0.021827 | | 1 1 1 1 | 8 3 5 5 | 228 223 | (-) 26101 | -0.020601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020047 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= 0.442424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244826 6.662063 2 0.300658 8.181319 3 0.442424 12.038976 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 -122.594018741525929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1178 % Double Excitation Contribution (+/-): 0.1021 % / 0.7800 % ||T1||/||T2|| : 10.5999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.958817 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.038847 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.032206 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.023659 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.021522 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.028257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.199116 Printed all double excitations greater than 0.018785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2143 % Double Excitation Contribution (+/-): 0.0571 % / 0.7286 % ||T1||/||T2|| : 11.2370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.967740 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.043937 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.027067 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.024100 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.030354 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.020474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.199213 Printed all double excitations greater than 0.017728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9953 % Double Excitation Contribution (+/-): 0.0865 % / 0.9182 % ||T1||/||T2|| : 9.9264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 5 | 223 | | 0.961188 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.052069 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.034324 | | 1 1 1 1 | 5 3 5 5 | 225 223 | (-) 25423 | -0.023084 | | 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | -0.021827 | | 1 1 1 1 | 8 3 5 5 | 228 223 | (-) 26101 | -0.020601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020047 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= 0.300658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244885 6.663670 2 0.300672 8.181701 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -122.735771011328595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1226 % Double Excitation Contribution (+/-): 0.1014 % / 0.7759 % ||T1||/||T2|| : 10.6291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.958837 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.038703 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.032095 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.023611 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.021495 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.028234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.199121 Printed all double excitations greater than 0.018733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2177 % Double Excitation Contribution (+/-): 0.0567 % / 0.7256 % ||T1||/||T2|| : 11.2617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 222 | | 0.967701 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.043798 | | 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.027028 | | 1 1 1 1 | 5 2 5 5 | 225 222 | (-) 25422 | -0.024044 | | 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | -0.030325 | | 1 1 1 1 | 8 2 5 5 | 228 222 | (-) 26100 | -0.020468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.199216 Printed all double excitations greater than 0.017690 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244914 6.664438 Converged root to diff. -0.000028 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -122.791529397905677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1251 % Double Excitation Contribution (+/-): 0.1012 % / 0.7737 % ||T1||/||T2|| : 10.6445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 221 | | 0.958852 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.038624 | | 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.032039 | | 1 1 1 1 | 5 1 5 5 | 225 221 | (-) 25421 | -0.023590 | | 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | -0.021479 | | 1 1 1 1 | 8 1 5 5 | 228 221 | (-) 26099 | -0.028212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.199123 Printed all double excitations greater than 0.018707 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.533024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2654158536 7.2223327684 2 0.4370825474 11.8936211284 3 0.5308593254 14.4454170641 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.771027145189251 @@ 2 2 -122.599360451428382 @@ 2 3 -122.505583673445216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0044 % Double Excitation Contribution : 5.9956 % ||T1||/||T2|| : 3.9597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.959329 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.111627 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.107894 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.083193 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.065485 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.062456 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.058785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.193912 Printed all double excitations greater than 0.048972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8511 % Double Excitation Contribution : 4.1489 % ||T1||/||T2|| : 4.8065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.963334 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.041588 | | 2 1 1 1 | 25 23 3 4 | 87 188 | 42349 | 0.046057 | | 2 1 1 1 | 29 23 3 4 | 91 188 | 42353 | -0.041997 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.063577 | | 3 3 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.046057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.195807 Printed all double excitations greater than 0.040738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2738 % Double Excitation Contribution : 8.7262 % ||T1||/||T2|| : 3.2342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.940662 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.117686 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.130985 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.064821 | | 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | 0.095548 | | 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | 0.083415 | | 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | -0.063683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.191075 Printed all double excitations greater than 0.059080 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= 0.530859 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265417 7.222358 2 0.437084 11.893657 3 0.530861 14.445468 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -122.505581806780796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0044 % Double Excitation Contribution : 5.9956 % ||T1||/||T2|| : 3.9597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.959329 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.111627 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.107894 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.083193 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.065485 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.062456 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.058785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.193912 Printed all double excitations greater than 0.048972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8511 % Double Excitation Contribution : 4.1489 % ||T1||/||T2|| : 4.8065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.963334 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.041588 | | 2 1 1 1 | 25 23 3 4 | 87 188 | 42349 | 0.046057 | | 2 1 1 1 | 29 23 3 4 | 91 188 | 42353 | -0.041997 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.063577 | | 3 3 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.046057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.195807 Printed all double excitations greater than 0.040738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2738 % Double Excitation Contribution : 8.7262 % ||T1||/||T2|| : 3.2342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.940662 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.117686 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.130984 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.064821 | | 1 1 2 1 | 40 24 1 4 | 195 189 | 42683 | 0.095548 | | 1 1 2 1 | 42 24 1 4 | 197 189 | 42685 | 0.083416 | | 1 1 2 1 | 44 24 1 4 | 199 189 | 42687 | -0.063683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.191075 Printed all double excitations greater than 0.059080 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= 0.437084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265467 7.223725 2 0.437149 11.895425 Converged root to diff. -0.000065 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -122.599294163203140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0279 % Double Excitation Contribution : 5.9721 % ||T1||/||T2|| : 3.9679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.959458 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.111233 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.107700 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.083051 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.065347 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.062431 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.058760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.193936 Printed all double excitations greater than 0.048876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8665 % Double Excitation Contribution : 4.1335 % ||T1||/||T2|| : 4.8159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 126 | | 0.963419 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.041533 | | 2 1 1 1 | 25 23 3 4 | 87 188 | 42349 | 0.046008 | | 2 1 1 1 | 29 23 3 4 | 91 188 | 42353 | -0.041975 | | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.063152 | | 3 3 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.046008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.195823 Printed all double excitations greater than 0.040662 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265555 7.226107 Converged root to diff. -0.000088 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -122.770888446599514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0673 % Double Excitation Contribution : 5.9327 % ||T1||/||T2|| : 3.9819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.959679 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.110572 | | 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.107400 | | 1 1 2 1 | 46 21 1 4 | 201 186 | 42011 | 0.082814 | | 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.065110 | | 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | -0.062398 | | 1 1 2 1 | 51 21 1 4 | 206 186 | 42016 | -0.058713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.193977 Printed all double excitations greater than 0.048714 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.528472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2231518412 6.0722704867 2 0.3670702100 9.9884885164 3 0.5275125806 14.3543475052 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.813291157664693 @@ 2 2 -122.669372788812780 @@ 2 3 -122.508930418256867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2775 % Double Excitation Contribution (+/-): 0.0614 % / 0.6611 % ||T1||/||T2|| : 11.7221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.887735 | | 2 1 | 2 5 | 126 | | 0.415399 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.031499 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.033923 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.022805 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.023705 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.019540 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.020911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.199276 Printed all double excitations greater than 0.017000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9905 % Double Excitation Contribution (+/-): 0.0832 % / 0.9264 % ||T1||/||T2|| : 9.9023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.422633 | | 2 1 | 2 5 | 126 | | 0.867563 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.043479 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030986 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.027711 | | 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021887 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.024830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.198988 Printed all double excitations greater than 0.020095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7051 % Double Excitation Contribution (+/-): 0.0854 % / 1.2095 % ||T1||/||T2|| : 8.7307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.967062 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.025465 | | 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | -0.037059 | | 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | 0.048747 | | 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.028350 | | 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.024634 | | 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | 0.025885 | | 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | 0.025530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198701 Printed all double excitations greater than 0.022759 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= 0.527513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223152 6.072269 2 0.367070 9.988486 3 0.527513 14.354347 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -122.508930430932750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2775 % Double Excitation Contribution (+/-): 0.0614 % / 0.6611 % ||T1||/||T2|| : 11.7221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.887735 | | 2 1 | 2 5 | 126 | | 0.415398 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.031499 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.033923 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.022805 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.023705 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.019540 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.020911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.199276 Printed all double excitations greater than 0.017000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9905 % Double Excitation Contribution (+/-): 0.0832 % / 0.9264 % ||T1||/||T2|| : 9.9023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.422631 | | 2 1 | 2 5 | 126 | | 0.867564 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.043479 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030986 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.027711 | | 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021887 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.024830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.198988 Printed all double excitations greater than 0.020095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7051 % Double Excitation Contribution (+/-): 0.0854 % / 1.2095 % ||T1||/||T2|| : 8.7307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 5 | 127 | | 0.967062 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.025465 | | 1 1 2 1 | 40 24 1 4 | 195 189 | (-) 42683 | -0.037059 | | 1 1 2 1 | 41 24 1 4 | 196 189 | (-) 42684 | 0.048747 | | 1 1 2 1 | 42 24 1 4 | 197 189 | (-) 42685 | -0.028350 | | 1 1 2 1 | 44 24 1 4 | 199 189 | (-) 42687 | 0.024634 | | 1 1 2 1 | 45 24 1 4 | 200 189 | (-) 42688 | 0.025885 | | 1 1 2 1 | 47 24 1 4 | 202 189 | (-) 42690 | 0.025530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198701 Printed all double excitations greater than 0.022759 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= 0.367070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223200 6.073569 2 0.367135 9.990246 Converged root to diff. -0.000065 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -122.669308197148268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2817 % Double Excitation Contribution (+/-): 0.0610 % / 0.6573 % ||T1||/||T2|| : 11.7563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.887773 | | 2 1 | 2 5 | 126 | | 0.415415 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.031330 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.033828 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.022747 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.023635 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.019531 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.020901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.199280 Printed all double excitations greater than 0.016951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9973 % Double Excitation Contribution (+/-): 0.0825 % / 0.9202 % ||T1||/||T2|| : 9.9362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | -0.422579 | | 2 1 | 2 5 | 126 | | 0.867650 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.043282 | | 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030923 | | 2 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.027638 | | 2 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021814 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.024700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.198995 Printed all double excitations greater than 0.020027 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223240 6.074665 Converged root to diff. -0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -122.813203170059538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2846 % Double Excitation Contribution (+/-): 0.0607 % / 0.6547 % ||T1||/||T2|| : 11.7808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 125 | | 0.887826 | | 2 1 | 2 5 | 126 | | 0.415372 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.031215 | | 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.033758 | | 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.022704 | | 1 1 2 1 | 48 21 1 4 | 203 186 | (-) 42013 | 0.023586 | | 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | 0.019520 | | 1 1 2 1 | 51 21 1 4 | 206 186 | (-) 42016 | 0.020892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.199283 Printed all double excitations greater than 0.016916 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 108480 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.533024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2654158536 7.2223327684 2 0.4370825474 11.8936211284 3 0.5308593254 14.4454170641 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.771027145189251 @@ 3 2 -122.599360451428424 @@ 3 3 -122.505583673446012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0044 % Double Excitation Contribution : 5.9956 % ||T1||/||T2|| : 3.9597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.959329 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.111627 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.107894 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.083193 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.065485 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.062456 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.058785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.193912 Printed all double excitations greater than 0.048972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8511 % Double Excitation Contribution : 4.1489 % ||T1||/||T2|| : 4.8065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.963334 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.041588 | | 3 1 1 1 | 25 23 3 4 | 87 188 | 42349 | -0.046057 | | 3 1 1 1 | 29 23 3 4 | 91 188 | 42353 | -0.041997 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.063577 | | 3 2 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.046057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.195807 Printed all double excitations greater than 0.040738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2738 % Double Excitation Contribution : 8.7262 % ||T1||/||T2|| : 3.2342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.940662 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.117686 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.130985 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.064821 | | 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | 0.095548 | | 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | 0.083415 | | 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | -0.063683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.191075 Printed all double excitations greater than 0.059080 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= 0.530859 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265417 7.222358 2 0.437084 11.893657 3 0.530861 14.445468 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -122.505581806781578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0044 % Double Excitation Contribution : 5.9956 % ||T1||/||T2|| : 3.9597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.959329 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.111627 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.107894 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.083193 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.065485 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.062456 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.058785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.193912 Printed all double excitations greater than 0.048972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8511 % Double Excitation Contribution : 4.1489 % ||T1||/||T2|| : 4.8065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.963334 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.041588 | | 3 1 1 1 | 25 23 3 4 | 87 188 | 42349 | -0.046057 | | 3 1 1 1 | 29 23 3 4 | 91 188 | 42353 | -0.041997 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.063577 | | 3 2 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.046057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.195807 Printed all double excitations greater than 0.040738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2738 % Double Excitation Contribution : 8.7262 % ||T1||/||T2|| : 3.2342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.940662 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | 0.117686 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.130984 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.064821 | | 1 1 3 1 | 24 24 1 4 | 195 189 | 42683 | 0.095548 | | 1 1 3 1 | 26 24 1 4 | 197 189 | 42685 | 0.083416 | | 1 1 3 1 | 28 24 1 4 | 199 189 | 42687 | -0.063683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.191075 Printed all double excitations greater than 0.059080 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= 0.437084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265467 7.223725 2 0.437149 11.895425 Converged root to diff. -0.000065 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -122.599294163203183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0279 % Double Excitation Contribution : 5.9721 % ||T1||/||T2|| : 3.9679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.959458 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.111233 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.107700 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.083051 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.065347 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.062431 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.058760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.193936 Printed all double excitations greater than 0.048876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8665 % Double Excitation Contribution : 4.1335 % ||T1||/||T2|| : 4.8159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 126 | | 0.963419 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.041533 | | 3 1 1 1 | 25 23 3 4 | 87 188 | 42349 | -0.046008 | | 3 1 1 1 | 29 23 3 4 | 91 188 | 42353 | -0.041975 | | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.063152 | | 3 2 2 1 | 26 10 1 4 | 106 103 | 90752 | 0.046008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.195823 Printed all double excitations greater than 0.040662 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265555 7.226107 Converged root to diff. -0.000088 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -122.770888446599528 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0673 % Double Excitation Contribution : 5.9327 % ||T1||/||T2|| : 3.9819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.959679 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.110572 | | 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.107400 | | 1 1 3 1 | 30 21 1 4 | 201 186 | 42011 | 0.082814 | | 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.065110 | | 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | -0.062398 | | 1 1 3 1 | 35 21 1 4 | 206 186 | 42016 | -0.058713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.193977 Printed all double excitations greater than 0.048714 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 216734 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.528472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2231518412 6.0722704867 2 0.3670702100 9.9884885164 3 0.5275125806 14.3543475051 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.813291157664679 @@ 3 2 -122.669372788812851 @@ 3 3 -122.508930418257577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2775 % Double Excitation Contribution (+/-): 0.0614 % / 0.6611 % ||T1||/||T2|| : 11.7221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.887735 | | 3 1 | 2 5 | 126 | | 0.415399 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.031499 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.033923 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.022805 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.023705 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.019540 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.020911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.199276 Printed all double excitations greater than 0.017000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9905 % Double Excitation Contribution (+/-): 0.0832 % / 0.9264 % ||T1||/||T2|| : 9.9023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.422633 | | 3 1 | 2 5 | 126 | | 0.867563 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.043479 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030986 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.027711 | | 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021887 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.024830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.198988 Printed all double excitations greater than 0.020095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7051 % Double Excitation Contribution (+/-): 0.0854 % / 1.2095 % ||T1||/||T2|| : 8.7307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.967062 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.025465 | | 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | -0.037059 | | 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | 0.048747 | | 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.028350 | | 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.024634 | | 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | 0.025885 | | 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | 0.025530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198701 Printed all double excitations greater than 0.022759 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= 0.527513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223152 6.072269 2 0.367070 9.988486 3 0.527513 14.354347 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -122.508930430933461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2775 % Double Excitation Contribution (+/-): 0.0614 % / 0.6611 % ||T1||/||T2|| : 11.7221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.887735 | | 3 1 | 2 5 | 126 | | 0.415398 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.031499 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.033923 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.022805 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.023705 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.019540 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.020911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.199276 Printed all double excitations greater than 0.017000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9905 % Double Excitation Contribution (+/-): 0.0832 % / 0.9264 % ||T1||/||T2|| : 9.9023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.422631 | | 3 1 | 2 5 | 126 | | 0.867564 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.043479 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030986 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.027711 | | 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021887 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.024830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.198988 Printed all double excitations greater than 0.020095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7051 % Double Excitation Contribution (+/-): 0.0854 % / 1.2095 % ||T1||/||T2|| : 8.7307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 5 | 127 | | 0.967062 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.025465 | | 1 1 3 1 | 24 24 1 4 | 195 189 | (-) 42683 | -0.037059 | | 1 1 3 1 | 25 24 1 4 | 196 189 | (-) 42684 | 0.048747 | | 1 1 3 1 | 26 24 1 4 | 197 189 | (-) 42685 | -0.028350 | | 1 1 3 1 | 28 24 1 4 | 199 189 | (-) 42687 | 0.024634 | | 1 1 3 1 | 29 24 1 4 | 200 189 | (-) 42688 | 0.025885 | | 1 1 3 1 | 31 24 1 4 | 202 189 | (-) 42690 | 0.025530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198701 Printed all double excitations greater than 0.022759 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= 0.367070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223200 6.073569 2 0.367135 9.990246 Converged root to diff. -0.000065 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -122.669308197148339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2817 % Double Excitation Contribution (+/-): 0.0610 % / 0.6573 % ||T1||/||T2|| : 11.7563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.887773 | | 3 1 | 2 5 | 126 | | 0.415415 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.031330 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.033828 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.022747 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.023635 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.019531 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.020901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.199280 Printed all double excitations greater than 0.016951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9973 % Double Excitation Contribution (+/-): 0.0825 % / 0.9202 % ||T1||/||T2|| : 9.9362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | -0.422579 | | 3 1 | 2 5 | 126 | | 0.867650 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.043282 | | 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030923 | | 3 1 1 1 | 24 23 3 4 | 86 188 | (-) 42348 | -0.027638 | | 3 1 1 1 | 26 23 3 4 | 88 188 | (-) 42350 | 0.021814 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.024700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.198995 Printed all double excitations greater than 0.020027 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223240 6.074665 Converged root to diff. -0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -122.813203170059523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2846 % Double Excitation Contribution (+/-): 0.0607 % / 0.6547 % ||T1||/||T2|| : 11.7808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 125 | | 0.887826 | | 3 1 | 2 5 | 126 | | 0.415372 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.031215 | | 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.033758 | | 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.022704 | | 1 1 3 1 | 32 21 1 4 | 203 186 | (-) 42013 | 0.023586 | | 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | 0.019520 | | 1 1 3 1 | 35 21 1 4 | 206 186 | (-) 42016 | 0.020892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.199283 Printed all double excitations greater than 0.016916 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 99072 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.754526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4589940915 12.4898645728 2 0.6233898527 16.9633007947 3 0.7108195291 19.3423833098 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.577448907354878 @@ 4 2 -122.413053146105483 @@ 4 3 -122.325623469731511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3606 % Double Excitation Contribution : 12.6394 % ||T1||/||T2|| : 2.6290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.930904 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.160371 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.137468 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.137468 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.112097 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.089398 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.074888 | | 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.075627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.186934 Printed all double excitations greater than 0.071104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.5727 % Double Excitation Contribution : 92.4273 % ||T1||/||T2|| : 0.2862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.063239 | | 3 2 | 1 1 | 81 | | 0.063239 | | 4 1 | 1 5 | 65 | | -0.250021 | | 4 1 | 3 5 | 67 | | 0.058948 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.650546 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.422167 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.422167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9239 Printed all single excitations greater than 0.055037 Printed all double excitations greater than 0.192278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3056 % Double Excitation Contribution : 98.6944 % ||T1||/||T2|| : 0.1150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.078930 | | 3 2 | 1 1 | 81 | | -0.078930 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.642575 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.642575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9156 Printed all single excitations greater than 0.022853 Printed all double excitations greater than 0.198690 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= 0.710820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459051 12.491406 2 0.623922 16.977788 3 0.711344 19.356651 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= 0.711344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459050 12.491389 2 0.623916 16.977617 3 0.711338 19.356483 Converged root to diff. 0.000006 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -122.325105310906196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4107 % Double Excitation Contribution : 12.5893 % ||T1||/||T2|| : 2.6350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.931175 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.159745 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.137122 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.137122 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.111958 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.089358 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.074908 | | 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.075628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.186987 Printed all double excitations greater than 0.070963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.5508 % Double Excitation Contribution : 92.4492 % ||T1||/||T2|| : 0.2858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.063413 | | 3 2 | 1 1 | 81 | | 0.063413 | | 4 1 | 1 5 | 65 | | -0.249429 | | 4 1 | 3 5 | 67 | | 0.059143 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.649931 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.422703 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.422703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9239 Printed all single excitations greater than 0.054957 Printed all double excitations greater than 0.192301 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3106 % Double Excitation Contribution : 98.6894 % ||T1||/||T2|| : 0.1152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.079083 | | 3 2 | 1 1 | 81 | | -0.079083 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.642523 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.642523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9155 Printed all single excitations greater than 0.022897 Printed all double excitations greater than 0.198685 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= 0.623916 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459154 12.494220 2 0.624932 17.005258 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= 0.624932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459153 12.494191 2 0.624920 17.004948 Converged root to diff. 0.000011 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -122.411522654960493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5098 % Double Excitation Contribution : 12.4902 % ||T1||/||T2|| : 2.6469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.931710 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.158565 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.136451 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.136451 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.111710 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.089173 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.074893 | | 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.075622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.187093 Printed all double excitations greater than 0.070683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.5094 % Double Excitation Contribution : 92.4906 % ||T1||/||T2|| : 0.2849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.063706 | | 3 2 | 1 1 | 81 | | 0.063706 | | 4 1 | 1 5 | 65 | | -0.248317 | | 4 1 | 3 5 | 67 | | 0.059532 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.648817 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.423656 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.423656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9237 Printed all single excitations greater than 0.054806 Printed all double excitations greater than 0.192344 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.459153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459339 12.499258 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.459339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459339 12.499253 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 -122.577103884289102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6791 % Double Excitation Contribution : 12.3209 % ||T1||/||T2|| : 2.6676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.932623 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.156543 | | 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.135285 | | 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.135285 | | 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.111270 | | 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.088901 | | 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.074878 | | 4 1 1 1 | 1 44 5 3 | 65 154 | 72867 | 0.075624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.187274 Printed all double excitations greater than 0.070202 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 198002 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.760309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4551701634 12.3858101968 2 0.5940148874 16.1639673262 3 0.7171914250 19.5157714167 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -122.581272835429502 @@ 4 2 -122.442428111463784 @@ 4 3 -122.319251573854487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9244 % Double Excitation Contribution (+/-): 0.0741 % / 1.0016 % ||T1||/||T2|| : 9.5900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.988540 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.041998 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.040270 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.032201 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.027620 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.021367 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198921 Printed all double excitations greater than 0.020743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2702 % Double Excitation Contribution (+/-): 0.2462 % / 96.4837 % ||T1||/||T2|| : 0.1839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.113296 | | 2 3 | 2 1 | 113 | | 0.051485 | | 3 2 | 1 1 | 81 | | -0.113296 | | 3 2 | 2 1 | 82 | | -0.051485 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.644668 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.446705 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.446705 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.214481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.036167 Printed all double excitations greater than 0.196703 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.9738 % Double Excitation Contribution (+/-): 0.2366 % / 91.7896 % ||T1||/||T2|| : 0.2944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.167609 | | 3 2 | 1 1 | 81 | | -0.167609 | | 4 1 | 1 5 | 65 | | 0.115796 | | 4 1 | 2 5 | 66 | | 0.066300 | | 4 1 | 3 5 | 67 | | 0.056730 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.616952 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.616952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9157 Printed all single excitations greater than 0.056476 Printed all double excitations greater than 0.191861 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= 0.717191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455182 12.386132 2 0.594568 16.179010 3 0.717703 19.529679 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= 0.717703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455182 12.386134 2 0.594562 16.178842 3 0.717697 19.529529 Converged root to diff. 0.000006 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -122.318745990951371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9262 % Double Excitation Contribution (+/-): 0.0739 % / 0.9999 % ||T1||/||T2|| : 9.5984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.988550 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.041947 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.040242 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.032182 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.027602 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.021365 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198923 Printed all double excitations greater than 0.020725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2855 % Double Excitation Contribution (+/-): 0.2459 % / 96.4686 % ||T1||/||T2|| : 0.1843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.113551 | | 2 3 | 2 1 | 113 | | 0.051644 | | 3 2 | 1 1 | 81 | | -0.113551 | | 3 2 | 2 1 | 82 | | -0.051644 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.643963 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.447048 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.447048 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.214931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.036252 Printed all double excitations greater than 0.196687 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0068 % Double Excitation Contribution (+/-): 0.2360 % / 91.7572 % ||T1||/||T2|| : 0.2950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | -0.168099 | | 3 2 | 1 1 | 81 | | -0.168099 | | 4 1 | 1 5 | 65 | | 0.115656 | | 4 1 | 2 5 | 66 | | 0.066420 | | 4 1 | 3 5 | 67 | | 0.056786 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.616789 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.616789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9156 Printed all single excitations greater than 0.056593 Printed all double excitations greater than 0.191826 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= 0.594562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455218 12.387114 2 0.596047 16.219272 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= 0.596047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455218 12.387121 2 0.596031 16.218823 Converged root to diff. 0.000016 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -122.440412210978408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9322 % Double Excitation Contribution (+/-): 0.0735 % / 0.9943 % ||T1||/||T2|| : 9.6254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.988582 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.041744 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.040140 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.032102 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.027525 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.021356 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198929 Printed all double excitations greater than 0.020667 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3251 % Double Excitation Contribution (+/-): 0.2451 % / 96.4298 % ||T1||/||T2|| : 0.1855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 112 | | 0.114185 | | 2 3 | 2 1 | 113 | | 0.052095 | | 3 2 | 1 1 | 81 | | -0.114185 | | 3 2 | 2 1 | 82 | | -0.052095 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.642122 | | 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.447889 | | 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.447889 | | 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.216301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.036470 Printed all double excitations greater than 0.196647 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.455218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455260 12.388252 Converged root to diff. -0.000042 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -122.581183115335264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9383 % Double Excitation Contribution (+/-): 0.0730 % / 0.9886 % ||T1||/||T2|| : 9.6536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 65 | | 0.988614 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.041545 | | 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.040041 | | 4 1 1 1 | 1 44 5 3 | 65 154 | (-) 72867 | -0.032022 | | 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.027448 | | 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | 0.021344 | | 4 1 1 1 | 6 44 5 3 | 70 154 | (-) 72872 | 0.026708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020607 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -122.6020017519 Total MP2 energy: -123.0155203954 Total CC2 energy: -123.0172378883 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2657838 | 7.23234 | 58332.794 | 97.45 | | ^1A1 | 2 | 0.3353804 | 9.12617 | 73607.494 | 97.69 | | ^1A1 | 3 | 0.4805730 | 13.07706 | 105473.570 | 97.42 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2449944 | 6.66664 | 53770.045 | 99.49 | | ^3A1 | 2 | 0.3003024 | 8.17164 | 65908.755 | 99.59 | | ^3A1 | 3 | 0.4435886 | 12.07066 | 97356.451 | 99.48 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2691853 | 7.32490 | 59079.336 | 96.68 | | ^1B1 | 2 | 0.4393624 | 11.95566 | 96428.900 | 97.71 | | ^1B1 | 3 | 0.5377894 | 14.63399 | 118031.126 | 96.51 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2228665 | 6.06451 | 48913.552 | 99.63 | | ^3B1 | 2 | 0.3682220 | 10.01983 | 80815.382 | 99.50 | | ^3B1 | 3 | 0.5311051 | 14.45210 | 116564.090 | 99.42 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2691853 | 7.32490 | 59079.336 | 96.68 | | ^1B2 | 2 | 0.4393624 | 11.95566 | 96428.900 | 97.71 | | ^1B2 | 3 | 0.5377894 | 14.63399 | 118031.126 | 96.51 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2228665 | 6.06451 | 48913.552 | 99.63 | | ^3B2 | 2 | 0.3682220 | 10.01983 | 80815.382 | 99.50 | | ^3B2 | 3 | 0.5311051 | 14.45210 | 116564.090 | 99.42 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4714701 | 12.82935 | 103475.719 | 96.31 | | ^1A2 | 2 | 0.8875396 | 24.15118 | 194792.415 | 87.84 | | ^1A2 | 3 | 0.8919600 | 24.27146 | 195762.580 | 95.55 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4580451 | 12.46404 | 100529.288 | 99.55 | | ^3A2 | 2 | 0.8808226 | 23.96840 | 193318.217 | 98.51 | | ^3A2 | 3 | 0.8881606 | 24.16808 | 194928.720 | 95.94 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -122.7514541201 2 ^1A1 -122.6818574667 3 ^1A1 -122.5366649380 1 ^3A1 -122.7722435335 2 ^3A1 -122.7169354999 3 ^3A1 -122.5736492536 1 ^1B1 -122.7480526240 2 ^1B1 -122.5778754884 3 ^1B1 -122.4794485033 1 ^3B1 -122.7943713430 2 ^3B1 -122.6490159089 3 ^3B1 -122.4861328096 1 ^1B2 -122.7480526240 2 ^1B2 -122.5778754884 3 ^1B2 -122.4794485033 1 ^3B2 -122.7943713430 2 ^3B2 -122.6490159089 3 ^3B2 -122.4861328096 1 ^1A2 -122.5457678170 2 ^1A2 -122.1296983342 3 ^1A2 -122.1252779352 1 ^3A2 -122.5591927446 2 ^3A2 -122.1364152740 3 ^3A2 -122.1290772799 Total SCF energy: -122.6020017519 Total RSTAR energy: -123.0172378883 Total CCSD energy: -123.0272118131 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2648277 | 7.20633 | 58122.964 | 96.06 | | ^1A1 | 2 | 0.3324170 | 9.04553 | 72957.106 | 95.85 | | ^1A1 | 3 | 0.4779309 | 13.00516 | 104893.706 | 95.53 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2455207 | 6.68096 | 53885.563 | 99.24 | | ^3A1 | 2 | 0.3005505 | 8.17839 | 65963.207 | 99.31 | | ^3A1 | 3 | 0.4430932 | 12.05718 | 97247.725 | 99.15 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2667410 | 7.25839 | 58542.878 | 94.75 | | ^1B1 | 2 | 0.4382946 | 11.92660 | 96194.555 | 96.37 | | ^1B1 | 3 | 0.5330239 | 14.50432 | 116985.225 | 93.06 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2231364 | 6.07185 | 48972.785 | 99.37 | | ^3B1 | 2 | 0.3674242 | 9.99812 | 80640.281 | 99.13 | | ^3B1 | 3 | 0.5284723 | 14.38046 | 115986.263 | 98.91 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2667410 | 7.25839 | 58542.878 | 94.75 | | ^1B2 | 2 | 0.4382946 | 11.92660 | 96194.555 | 96.37 | | ^1B2 | 3 | 0.5330239 | 14.50432 | 116985.225 | 93.06 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2231364 | 6.07185 | 48972.785 | 99.37 | | ^3B2 | 2 | 0.3674242 | 9.99812 | 80640.281 | 99.13 | | ^3B2 | 3 | 0.5284723 | 14.38046 | 115986.263 | 98.91 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4626212 | 12.58856 | 101533.615 | 90.71 | | ^1A2 | 2 | 0.6660183 | 18.12328 | 146174.113 | 6.07 | | ^1A2 | 3 | 0.7545258 | 20.53169 | 165599.279 | 2.30 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4556541 | 12.39898 | 100004.518 | 99.08 | | ^3A2 | 2 | 0.6392589 | 17.39512 | 140301.107 | 4.82 | | ^3A2 | 3 | 0.7603089 | 20.68906 | 166868.506 | 12.45 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -122.7623841004 2 ^1A1 -122.6947947739 3 ^1A1 -122.5492809160 1 ^3A1 -122.7816911213 2 ^3A1 -122.7266613231 3 ^3A1 -122.5841185728 1 ^1B1 -122.7604708311 2 ^1B1 -122.5889171649 3 ^1B1 -122.4941879029 1 ^3B1 -122.8040753855 2 ^3B1 -122.6597876533 3 ^3B1 -122.4987395084 1 ^1B2 -122.7604708311 2 ^1B2 -122.5889171649 3 ^1B2 -122.4941879029 1 ^3B2 -122.8040753855 2 ^3B2 -122.6597876533 3 ^3B2 -122.4987395084 1 ^1A2 -122.5645906196 2 ^1A2 -122.3611935416 3 ^1A2 -122.2726859743 1 ^3A2 -122.5715576979 2 ^3A2 -122.3879529273 3 ^3A2 -122.2669029480 Total SCF energy: -122.6020017519 Total RSTAR energy: -123.0272118131 Total CC3 energy: -123.0364429988 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2634653 | 7.16925 | 57823.938 | 95.41 | | ^1A1 | 2 | 0.3311066 | 9.00987 | 72669.501 | 95.42 | | ^1A1 | 3 | 0.4763066 | 12.96096 | 104537.210 | 94.72 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2449136 | 6.66444 | 53752.322 | 99.13 | | ^3A1 | 2 | 0.3006720 | 8.18170 | 65989.873 | 99.22 | | ^3A1 | 3 | 0.4424243 | 12.03898 | 97100.900 | 99.00 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2655546 | 7.22611 | 58282.487 | 94.07 | | ^1B1 | 2 | 0.4371488 | 11.89542 | 95943.079 | 95.87 | | ^1B1 | 3 | 0.5308612 | 14.44547 | 116510.563 | 91.27 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2232398 | 6.07466 | 48995.479 | 99.28 | | ^3B1 | 2 | 0.3671348 | 9.99025 | 80576.775 | 99.00 | | ^3B1 | 3 | 0.5275126 | 14.35435 | 115775.625 | 98.71 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2655546 | 7.22611 | 58282.487 | 94.07 | | ^1B2 | 2 | 0.4371488 | 11.89542 | 95943.079 | 95.87 | | ^1B2 | 3 | 0.5308612 | 14.44547 | 116510.563 | 91.27 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2232398 | 6.07466 | 48995.479 | 99.28 | | ^3B2 | 2 | 0.3671348 | 9.99025 | 80576.775 | 99.00 | | ^3B2 | 3 | 0.5275126 | 14.35435 | 115775.625 | 98.71 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4593391 | 12.49925 | 100813.282 | 87.68 | | ^1A2 | 2 | 0.6249203 | 17.00495 | 137154.161 | 7.51 | | ^1A2 | 3 | 0.7113377 | 19.35648 | 156120.575 | 1.31 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4552599 | 12.38825 | 99917.994 | 98.94 | | ^3A2 | 2 | 0.5960308 | 16.21882 | 130813.636 | 3.33 | | ^3A2 | 3 | 0.7176970 | 19.52953 | 157516.285 | 8.01 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -122.7729777480 2 ^1A1 -122.7053363850 3 ^1A1 -122.5601364197 1 ^3A1 -122.7915293979 2 ^3A1 -122.7357710113 3 ^3A1 -122.5940187415 1 ^1B1 -122.7708884466 2 ^1B1 -122.5992941632 3 ^1B1 -122.5055818068 1 ^3B1 -122.8132031701 2 ^3B1 -122.6693081971 3 ^3B1 -122.5089304309 1 ^1B2 -122.7708884466 2 ^1B2 -122.5992941632 3 ^1B2 -122.5055818068 1 ^3B2 -122.8132031701 2 ^3B2 -122.6693081971 3 ^3B2 -122.5089304309 1 ^1A2 -122.5771038843 2 ^1A2 -122.4115226550 3 ^1A2 -122.3251053109 1 ^3A2 -122.5811831153 2 ^3A2 -122.4404122110 3 ^3A2 -122.3187459910 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 55762.499 14042.281 Date and time (Linux) : Wed Jan 22 13:33:58 2020 Host name : nazare040.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 15 hours 29 minutes 29 seconds Total wall time used in DALTON: 3 hours 54 minutes 4 seconds Date and time (Linux) : Wed Jan 22 13:33:58 2020 Host name : nazare040.cluster