************************************************************************ *************** 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 13:43:52 2020 Host name : nazare089.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 3.400 ******************************************************************* *********** 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 1.24740073 Isotope 1 5 : 0.00000000 0.00000000 -2.15259927 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 -2.1525992655 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2474007345 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 : 1.799203 0.000000 Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.799203 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 22.563386 0.000000 1.000000 0.000000 IC 22.563386 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 22398.19 MHz ( 0.747123 cm-1) @ Nuclear repulsion energy : 13.235294117647 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 0.46361028 1.17837973 3.93065167 Time used in DERHAM is 0.13 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673131 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.60 seconds Total CPU time used in HERMIT: 4.94 seconds Total wall time used in HERMIT: 1.25 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 -26.383153 -7.696031 -1.631008 -0.787356 -0.441222 -0.246330 Huckel EWMO eigenvalues for symmetry : 2 -0.741550 -0.298350 Huckel EWMO eigenvalues for symmetry : 3 -0.741550 -0.298350 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 13:43:54 2020 Host name : nazare089.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.18 seconds WALL time used in FORMSUP is 0.60 seconds @ 1 -123.947664125 1.69D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.986851 @ MULPOP B 0.73; F -0.73; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.026972335 8.61D-01 -7.93D-02 5 1 1 0 Virial theorem: -V/T = 2.014924 @ MULPOP B 0.47; F -0.47; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -124.052381820 1.18D-01 -2.54D-02 5 1 1 0 Virial theorem: -V/T = 2.002601 @ MULPOP B 0.53; F -0.53; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -124.054449654 5.08D-02 -2.07D-03 5 1 1 0 Virial theorem: -V/T = 2.003049 @ MULPOP B 0.52; F -0.52; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -124.055067201 2.29D-02 -6.18D-04 5 1 1 0 Virial theorem: -V/T = 2.003260 @ MULPOP B 0.52; F -0.52; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -124.055222069 5.34D-03 -1.55D-04 5 1 1 0 Virial theorem: -V/T = 2.003217 @ MULPOP B 0.51; F -0.51; ----------------------------------------------------------------------------- @ 7 -124.055229522 9.39D-04 -7.45D-06 5 1 1 0 Virial theorem: -V/T = 2.003214 @ MULPOP B 0.51; F -0.51; ----------------------------------------------------------------------------- @ 8 -124.055229652 2.82D-04 -1.30D-07 5 1 1 0 Virial theorem: -V/T = 2.003221 @ MULPOP B 0.51; F -0.51; ----------------------------------------------------------------------------- @ 9 -124.055229656 2.03D-05 -4.12D-09 5 1 1 0 Virial theorem: -V/T = 2.003218 @ MULPOP B 0.51; F -0.51; ----------------------------------------------------------------------------- @ 10 -124.055229656 4.10D-06 -4.79D-11 5 1 1 0 Virial theorem: -V/T = 2.003218 @ MULPOP B 0.51; F -0.51; ----------------------------------------------------------------------------- @ 11 -124.055229656 9.67D-07 -2.50D-12 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -124.055229656101 9.67D-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 -26.24112243 -7.82136284 -1.48547918 -0.65789450 -0.46810412 0.10271415 0.11747825 0.25465910 0.35614568 0.41308840 0.48325317 0.64680284 0.70166505 1.03101070 1.05231234 1.11758763 1.16677274 1.20125261 1.53497649 1.69314850 1.76393595 2.13291892 2.30338847 2.36410765 2.43599606 2 B1 -0.58045016 0.01909177 0.19325945 0.41056646 0.63578005 0.74479425 1.06294462 1.18100131 1.31581596 1.48573305 2.15482264 2.29560502 2.43185504 3.34770586 3.59299006 3.86976098 3.98404080 4.05101406 4.61087631 4.86755414 5.22441678 3 B2 -0.58045016 0.01909177 0.19325945 0.41056646 0.63578005 0.74479425 1.06294462 1.18100131 1.31581596 1.48573305 2.15482264 2.29560502 2.43185504 3.34770586 3.59299006 3.86976098 3.98404080 4.05101406 4.61087631 4.86755414 5.22441678 4 A2 0.35614568 1.05231234 1.16677274 1.76393595 2.36410765 3.33689893 3.35729068 3.90277045 4.76876008 4.98164593 5.45788268 12.03912785 12.03975250 15.05957253 15.35325955 31.46994788 E(LUMO) : 0.01909177 au (symmetry 2) - E(HOMO) : -0.46810412 au (symmetry 1) ------------------------------------------ gap : 0.48719589 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.571 0.951 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.055229656101 @ Nuclear repulsion: 13.235294117647 @ Electronic energy: -137.290523773748 @ Final gradient norm: 0.000000966540 Date and time (Linux) : Wed Jan 22 13:43:55 2020 Host name : nazare089.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s -0.0000 0.9980 -0.0031 -0.0002 -0.0054 0.0751 -0.1353 2 B :s -0.0001 -0.0117 0.0676 -0.6570 -0.7967 0.7000 -0.7720 3 B :s -0.0000 -0.0103 -0.0055 -0.0705 0.0178 2.1655 -4.1374 4 B :s 0.0000 0.0220 -0.0030 0.1140 -0.0621 -2.5781 4.7209 5 B :s 0.0001 0.0032 -0.0030 0.1594 -0.0466 -3.6206 7.4829 6 B :pz 0.0001 0.0307 0.0585 -0.1364 0.4278 0.4016 0.3967 7 B :pz -0.0001 -0.0170 0.0010 -0.0149 -0.0121 0.4286 0.1685 8 B :pz 0.0001 -0.0199 -0.0219 0.0701 -0.0099 -2.0299 -0.8619 9 B :pz -0.0000 -0.0075 -0.0087 0.0461 -0.0709 1.1442 0.3736 10 B :dxx -0.0000 0.0012 -0.0004 0.0032 -0.0024 -0.0883 0.1803 11 B :dyy -0.0000 0.0012 -0.0004 0.0032 -0.0024 -0.0883 0.1803 12 B :dzz 0.0000 0.0012 0.0026 0.0001 0.0018 -0.1042 0.1642 13 B :dxx 0.0000 -0.0037 -0.0040 -0.0115 0.0035 0.7197 -1.4175 14 B :dyy 0.0000 -0.0037 -0.0040 -0.0115 0.0035 0.7197 -1.4175 15 B :dzz -0.0001 -0.0042 0.0003 -0.0379 0.0324 0.7769 -1.3390 16 B :dxx -0.0000 -0.0005 -0.0036 -0.0141 0.0073 0.7420 -1.3960 17 B :dyy -0.0000 -0.0005 -0.0036 -0.0141 0.0073 0.7420 -1.3960 18 B :dzz 0.0000 -0.0005 0.0020 -0.0099 0.0173 0.6669 -1.5769 19 B :fxxz 0.0000 0.0009 -0.0001 0.0002 -0.0002 0.0112 0.0034 20 B :fyyz 0.0000 0.0009 -0.0001 0.0002 -0.0002 0.0112 0.0034 22 B :fxxz -0.0000 0.0009 0.0005 -0.0035 -0.0023 0.2067 0.0886 23 B :fyyz -0.0000 0.0009 0.0005 -0.0035 -0.0023 0.2067 0.0886 24 B :fzzz -0.0000 0.0009 0.0026 -0.0065 -0.0001 0.2018 0.0687 25 B :g500 -0.0000 0.0002 0.0001 0.0004 -0.0003 -0.0289 0.0596 26 B :g500 -0.0000 0.0004 0.0002 0.0009 -0.0005 -0.0578 0.1192 27 B :g500 0.0000 0.0005 0.0003 0.0019 -0.0012 -0.0635 0.1124 28 B :g500 -0.0000 0.0002 0.0001 0.0004 -0.0003 -0.0289 0.0596 29 B :g500 0.0000 0.0005 0.0003 0.0019 -0.0012 -0.0635 0.1124 30 B :g500 0.0000 0.0003 0.0006 0.0011 -0.0007 -0.0348 0.0521 31 F :s 1.0017 0.0000 -0.0077 0.0005 -0.0003 -0.0078 -0.0084 32 F :s 0.0065 0.0003 0.9415 0.1437 0.0235 -0.1600 -0.1618 33 F :s -0.0001 0.0002 0.0073 0.0029 -0.0001 0.0691 0.0684 34 F :s -0.0023 -0.0005 -0.0099 0.0001 -0.0003 0.0250 -0.0526 35 F :s -0.0028 0.0003 0.0040 0.0457 0.0074 -0.4981 -0.2138 36 F :pz -0.0036 -0.0005 -0.0247 0.6963 -0.5064 0.2406 0.0927 37 F :pz 0.0019 0.0004 0.0057 -0.0072 0.0026 -0.0030 -0.0468 38 F :pz 0.0019 -0.0012 -0.0257 -0.0055 0.0101 0.0247 0.2092 39 F :pz 0.0009 -0.0001 0.0045 0.0191 -0.0432 0.0469 -0.1904 46 F :dxx 0.0002 -0.0000 0.0043 0.0017 -0.0013 0.0573 0.0411 47 F :dyy 0.0002 -0.0000 0.0043 0.0017 -0.0013 0.0573 0.0411 48 F :dzz 0.0002 0.0003 0.0082 -0.0114 0.0056 0.0501 0.0454 52 F :fxxz -0.0001 0.0002 0.0024 0.0004 -0.0013 -0.0010 -0.0201 53 F :fyyz -0.0001 0.0002 0.0024 0.0004 -0.0013 -0.0010 -0.0201 54 F :fzzz -0.0001 0.0001 0.0016 0.0025 -0.0024 -0.0014 -0.0211 Orbital 8 9 10 11 12 13 14 1 B :s 0.0142 0.0000 0.1557 -0.2974 -0.0142 -0.0237 0.1891 2 B :s 0.3250 0.0000 0.3581 -0.8353 -0.0521 -0.2607 1.0679 3 B :s 0.4086 0.0000 5.5693 -9.8640 -0.8144 -1.2542 6.2049 4 B :s 0.0672 -0.0000 -9.5141 14.8215 1.0438 4.0354 -13.4642 5 B :s -1.5885 -0.0000 -4.7078 9.8641 0.8364 -1.8610 -1.7191 6 B :pz 0.7520 -0.0000 -0.2485 -0.3605 1.1346 -0.5463 0.1537 7 B :pz -0.9435 -0.0000 0.3716 0.1931 2.9114 -0.9271 1.4746 8 B :pz 4.6110 0.0000 -2.0977 -1.2354 -12.7001 4.9755 -8.2025 9 B :pz -1.9032 -0.0000 -0.1007 -0.1157 1.0120 -1.0103 -0.1594 10 B :dxx -0.0087 -0.1291 -0.1820 0.4448 0.0665 0.1089 -0.2633 11 B :dyy -0.0087 0.1291 -0.1820 0.4448 0.0665 0.1089 -0.2633 12 B :dzz -0.0210 -0.0000 -0.3219 0.3586 -0.0828 -0.1130 -0.2301 13 B :dxx 0.1030 0.7355 1.5849 -3.4803 -0.5084 -0.7932 2.1106 14 B :dyy 0.1030 -0.7355 1.5849 -3.4803 -0.5084 -0.7932 2.1106 15 B :dzz 0.1466 0.0000 2.3947 -2.9727 0.4398 0.5118 1.9272 16 B :dxx 0.2840 -0.6599 1.7610 -2.6384 -0.1000 0.3631 0.8595 17 B :dyy 0.2840 0.6599 1.7610 -2.6384 -0.1000 0.3631 0.8595 18 B :dzz 0.1934 0.0000 0.2309 -3.6675 -0.9595 0.0134 -0.8211 19 B :fxxz -0.0211 -0.0004 -0.0009 -0.0028 0.0579 -0.0140 0.0207 20 B :fyyz -0.0211 0.0004 -0.0009 -0.0028 0.0579 -0.0140 0.0207 21 B :fzzz -0.0240 -0.0000 0.0129 0.0087 0.0580 -0.0289 0.0355 22 B :fxxz -0.4367 -0.0007 0.1897 0.0933 1.2966 -0.4590 0.6194 23 B :fyyz -0.4367 0.0007 0.1897 0.0933 1.2966 -0.4590 0.6194 24 B :fzzz -0.4464 -0.0000 0.0735 0.0167 1.3268 -0.2994 0.4892 25 B :g500 -0.0025 -0.0618 -0.0528 0.1496 0.0295 0.0465 -0.0867 26 B :g500 -0.0050 -0.0000 -0.1057 0.2992 0.0590 0.0931 -0.1734 27 B :g500 -0.0090 -0.0614 -0.1715 0.2570 -0.0178 -0.0128 -0.1663 28 B :g500 -0.0025 0.0618 -0.0528 0.1496 0.0295 0.0465 -0.0867 29 B :g500 -0.0090 0.0614 -0.1715 0.2570 -0.0178 -0.0128 -0.1663 30 B :g500 -0.0078 -0.0000 -0.1247 0.1053 -0.0416 -0.0501 -0.0777 31 F :s 0.0130 0.0000 0.0052 0.0081 0.0123 0.0543 0.1309 32 F :s -0.0264 0.0000 0.1932 0.1685 0.0949 0.0543 0.1687 33 F :s -0.1282 0.0000 -0.0651 -0.1018 -0.1443 -0.5480 -1.6454 34 F :s -0.0024 -0.0000 -0.4547 -0.4297 -0.2258 0.2750 -1.9259 35 F :s 0.4532 -0.0000 2.5970 2.5415 2.0976 1.0025 13.4263 36 F :pz 0.3698 -0.0000 -0.0249 -0.0281 -0.0412 -0.4041 0.0978 37 F :pz 0.0688 0.0000 -0.0803 -0.1271 0.0213 0.5290 -0.3826 38 F :pz -0.3213 -0.0000 0.5023 0.5962 -0.1037 -2.5212 1.7184 39 F :pz 0.3895 0.0000 -1.2001 -1.0248 -0.2129 2.3531 -3.4481 40 F :dxx -0.0051 -0.0004 -0.0000 -0.0020 -0.0054 -0.0210 -0.0481 41 F :dyy -0.0051 0.0004 -0.0000 -0.0020 -0.0054 -0.0210 -0.0481 42 F :dzz -0.0041 -0.0000 -0.0037 -0.0030 -0.0019 -0.0175 -0.0542 43 F :dxx -0.0102 -0.0009 -0.0071 -0.0102 -0.0109 -0.0352 -0.1207 44 F :dyy -0.0102 0.0009 -0.0071 -0.0102 -0.0109 -0.0352 -0.1207 45 F :dzz -0.0063 -0.0000 -0.0010 -0.0030 -0.0098 -0.0436 -0.1172 46 F :dxx -0.0946 -0.0017 -0.1539 -0.1689 -0.1309 -0.2865 -1.5172 47 F :dyy -0.0946 0.0017 -0.1539 -0.1689 -0.1309 -0.2865 -1.5172 48 F :dzz -0.0723 0.0000 -0.0832 -0.1117 -0.1832 -0.4300 -1.4294 49 F :fxxz 0.0016 0.0000 -0.0046 -0.0033 0.0016 0.0135 -0.0065 50 F :fyyz 0.0016 -0.0000 -0.0046 -0.0033 0.0016 0.0135 -0.0065 51 F :fzzz 0.0014 0.0000 -0.0031 -0.0023 0.0019 0.0121 -0.0045 52 F :fxxz 0.0317 0.0006 -0.0461 -0.0553 0.0225 0.2551 -0.1559 53 F :fyyz 0.0317 -0.0006 -0.0461 -0.0553 0.0225 0.2551 -0.1559 54 F :fzzz 0.0328 0.0000 -0.0534 -0.0620 0.0169 0.2644 -0.1687 55 F :g500 -0.0015 -0.0001 0.0006 -0.0004 -0.0021 -0.0079 -0.0160 56 F :g500 -0.0031 0.0000 0.0012 -0.0009 -0.0041 -0.0159 -0.0321 57 F :g500 -0.0029 -0.0003 -0.0033 -0.0022 -0.0036 -0.0118 -0.0372 58 F :g500 -0.0015 0.0001 0.0006 -0.0004 -0.0021 -0.0079 -0.0160 59 F :g500 -0.0029 0.0003 -0.0033 -0.0022 -0.0036 -0.0118 -0.0372 60 F :g500 -0.0017 -0.0000 -0.0026 -0.0020 0.0001 -0.0038 -0.0202 Orbital 15 10 B :dxx -0.3510 11 B :dyy 0.3510 13 B :dxx 2.4622 14 B :dyy -2.4622 16 B :dxx -0.5852 17 B :dyy 0.5852 22 B :fxxz 0.0304 23 B :fyyz -0.0304 25 B :g500 -0.1859 27 B :g500 -0.1872 28 B :g500 0.1859 29 B :g500 0.1872 46 F :dxx 0.0151 47 F :dyy -0.0151 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.0979 -0.7545 0.5538 -0.1327 1.3733 -0.0778 -0.0493 2 B :px -0.0034 -0.1119 -0.9023 -0.1289 2.4842 -0.0241 0.0141 3 B :px 0.0325 0.6058 4.4202 0.6255 -10.9717 0.0677 -0.0010 4 B :px -0.0039 -0.5077 -1.9453 -0.1886 1.1076 -0.4148 -0.0772 5 B :dxz -0.0036 0.0092 0.0063 -0.2794 -0.0245 0.0240 -0.6732 6 B :dxz -0.0072 -0.0565 -0.0234 1.5985 0.1685 -0.2326 4.7410 7 B :dxz -0.0228 0.0453 0.0015 -1.4763 -0.2032 -0.6268 -1.2963 8 B :fxxx -0.0002 -0.0044 -0.0228 -0.0035 0.0552 -0.0025 0.0013 9 B :fxyy -0.0002 -0.0044 -0.0228 -0.0035 0.0552 -0.0025 0.0013 10 B :fxzz -0.0018 -0.0033 -0.0230 -0.0043 0.0518 0.0042 -0.0080 11 B :fxxx -0.0021 -0.0632 -0.4298 -0.0674 1.1403 -0.0079 -0.0262 12 B :fxyy -0.0021 -0.0632 -0.4298 -0.0674 1.1403 -0.0079 -0.0262 13 B :fxzz -0.0100 -0.0581 -0.4349 -0.0615 1.1519 -0.0668 0.0868 14 B :g500 0.0000 0.0047 0.0023 -0.1334 -0.0132 0.0186 -0.3548 15 B :g500 0.0000 0.0047 0.0023 -0.1334 -0.0132 0.0186 -0.3548 16 B :g500 -0.0016 0.0051 0.0025 -0.1329 -0.0131 0.0179 -0.3584 17 F :px -0.9412 0.1916 -0.0135 0.2289 0.0252 -0.4343 -0.2300 18 F :px 0.0061 0.0260 0.0334 -0.0225 0.0427 0.8628 0.1193 19 F :px 0.0112 -0.1274 -0.1592 0.1396 -0.1883 -3.9824 -0.4978 20 F :px -0.0483 0.1013 0.0671 0.2150 0.2453 2.3154 0.5292 22 F :dxz 0.0024 0.0010 -0.0015 0.0021 0.0008 0.0034 -0.0116 23 F :dxz 0.0126 0.0042 -0.0070 -0.0005 -0.0014 0.0061 -0.0752 24 F :fxxx -0.0006 0.0008 0.0009 -0.0014 0.0006 0.0186 0.0003 25 F :fxyy -0.0006 0.0008 0.0009 -0.0014 0.0006 0.0186 0.0003 26 F :fxzz -0.0007 0.0007 0.0006 -0.0004 0.0014 0.0173 0.0035 27 F :fxxx -0.0014 0.0136 0.0162 -0.0144 0.0198 0.4092 0.0491 28 F :fxyy -0.0014 0.0136 0.0162 -0.0144 0.0198 0.4092 0.0491 29 F :fxzz -0.0034 0.0136 0.0189 -0.0207 0.0165 0.4131 0.0347 Orbital 8 9 10 11 1 B :px -0.0000 -0.0886 1.1308 0.1135 2 B :px -0.0000 -0.0819 -2.1248 -0.0279 3 B :px 0.0000 0.2971 10.0558 0.0620 4 B :px -0.0000 0.1342 -1.2607 -0.1514 5 B :dxz 0.0000 0.2025 0.0103 0.0512 6 B :dxz 0.0000 -1.4081 -0.0198 -0.6601 7 B :dxz -0.0000 0.6692 0.0850 -0.4146 8 B :fxxx -0.0257 0.0179 -0.0729 -0.0144 9 B :fxyy 0.0770 0.0179 -0.0729 -0.0144 10 B :fxzz -0.0000 -0.0733 -0.0836 0.0578 11 B :fxxx 0.2173 -0.1860 -1.4912 0.0334 12 B :fxyy -0.6518 -0.1860 -1.4912 0.0334 13 B :fxzz -0.0000 0.6912 -1.4040 -0.5891 14 B :g500 0.0006 0.1051 0.0008 0.0117 15 B :g500 -0.0018 0.1051 0.0008 0.0117 16 B :g500 -0.0000 0.1064 0.0005 0.0676 17 F :px 0.0000 -0.0941 0.0341 0.1120 18 F :px -0.0000 -0.0175 -0.0013 0.4012 19 F :px 0.0000 0.0837 0.0089 -1.8005 20 F :px -0.0000 -0.5680 -0.1447 1.0234 22 F :dxz 0.0000 -0.0086 0.0072 -0.1311 23 F :dxz -0.0000 -0.1049 0.0510 -1.2555 27 F :fxxx 0.0009 -0.0014 -0.0007 0.1912 28 F :fxyy -0.0027 -0.0014 -0.0007 0.1912 29 F :fxzz -0.0000 -0.0269 0.0028 0.1860 30 F :g500 -0.0000 -0.0012 -0.0009 0.0260 31 F :g500 0.0001 -0.0012 -0.0009 0.0260 32 F :g500 -0.0000 0.0000 -0.0010 0.0250 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.0979 -0.7545 0.5538 -0.1327 1.3733 -0.0778 -0.0493 2 B :py -0.0034 -0.1119 -0.9023 -0.1289 2.4842 -0.0241 0.0141 3 B :py 0.0325 0.6058 4.4202 0.6255 -10.9717 0.0677 -0.0010 4 B :py -0.0039 -0.5077 -1.9453 -0.1886 1.1076 -0.4148 -0.0772 5 B :dyz -0.0036 0.0092 0.0063 -0.2794 -0.0245 0.0240 -0.6732 6 B :dyz -0.0072 -0.0565 -0.0234 1.5985 0.1685 -0.2326 4.7410 7 B :dyz -0.0228 0.0453 0.0015 -1.4763 -0.2032 -0.6268 -1.2963 8 B :fxxy -0.0002 -0.0044 -0.0228 -0.0035 0.0552 -0.0025 0.0013 9 B :fyyy -0.0002 -0.0044 -0.0228 -0.0035 0.0552 -0.0025 0.0013 10 B :fyzz -0.0018 -0.0033 -0.0230 -0.0043 0.0518 0.0042 -0.0080 11 B :fxxy -0.0021 -0.0632 -0.4298 -0.0674 1.1403 -0.0079 -0.0262 12 B :fyyy -0.0021 -0.0632 -0.4298 -0.0674 1.1403 -0.0079 -0.0262 13 B :fyzz -0.0100 -0.0581 -0.4349 -0.0615 1.1519 -0.0668 0.0868 14 B :g500 0.0000 0.0047 0.0023 -0.1334 -0.0132 0.0186 -0.3548 15 B :g500 0.0000 0.0047 0.0023 -0.1334 -0.0132 0.0186 -0.3548 16 B :g500 -0.0016 0.0051 0.0025 -0.1329 -0.0131 0.0179 -0.3584 17 F :py -0.9412 0.1916 -0.0135 0.2289 0.0252 -0.4343 -0.2300 18 F :py 0.0061 0.0260 0.0334 -0.0225 0.0427 0.8628 0.1193 19 F :py 0.0112 -0.1274 -0.1592 0.1396 -0.1883 -3.9824 -0.4978 20 F :py -0.0483 0.1013 0.0671 0.2150 0.2453 2.3154 0.5292 22 F :dyz 0.0024 0.0010 -0.0015 0.0021 0.0008 0.0034 -0.0116 23 F :dyz 0.0126 0.0042 -0.0070 -0.0005 -0.0014 0.0061 -0.0752 24 F :fxxy -0.0006 0.0008 0.0009 -0.0014 0.0006 0.0186 0.0003 25 F :fyyy -0.0006 0.0008 0.0009 -0.0014 0.0006 0.0186 0.0003 26 F :fyzz -0.0007 0.0007 0.0006 -0.0004 0.0014 0.0173 0.0035 27 F :fxxy -0.0014 0.0136 0.0162 -0.0144 0.0198 0.4092 0.0491 28 F :fyyy -0.0014 0.0136 0.0162 -0.0144 0.0198 0.4092 0.0491 29 F :fyzz -0.0034 0.0136 0.0189 -0.0207 0.0165 0.4131 0.0347 Orbital 8 9 10 11 1 B :py -0.0000 -0.0886 1.1308 0.1135 2 B :py 0.0000 -0.0819 -2.1248 -0.0279 3 B :py -0.0000 0.2971 10.0558 0.0620 4 B :py 0.0000 0.1342 -1.2607 -0.1514 5 B :dyz 0.0000 0.2025 0.0103 0.0512 6 B :dyz -0.0000 -1.4081 -0.0198 -0.6601 7 B :dyz -0.0000 0.6692 0.0850 -0.4146 8 B :fxxy 0.0770 0.0179 -0.0729 -0.0144 9 B :fyyy -0.0257 0.0179 -0.0729 -0.0144 10 B :fyzz 0.0000 -0.0733 -0.0836 0.0578 11 B :fxxy -0.6518 -0.1860 -1.4912 0.0334 12 B :fyyy 0.2173 -0.1860 -1.4912 0.0334 13 B :fyzz 0.0000 0.6912 -1.4040 -0.5891 14 B :g500 -0.0018 0.1051 0.0008 0.0117 15 B :g500 0.0006 0.1051 0.0008 0.0117 16 B :g500 -0.0000 0.1064 0.0005 0.0676 17 F :py 0.0000 -0.0941 0.0341 0.1120 18 F :py -0.0000 -0.0175 -0.0013 0.4012 19 F :py 0.0000 0.0837 0.0089 -1.8005 20 F :py 0.0000 -0.5680 -0.1447 1.0234 22 F :dyz 0.0000 -0.0086 0.0072 -0.1311 23 F :dyz -0.0000 -0.1049 0.0510 -1.2555 27 F :fxxy -0.0027 -0.0014 -0.0007 0.1912 28 F :fyyy 0.0009 -0.0014 -0.0007 0.1912 29 F :fyzz -0.0000 -0.0269 0.0028 0.1860 30 F :g500 0.0001 -0.0012 -0.0009 0.0260 31 F :g500 -0.0000 -0.0012 -0.0009 0.0260 32 F :g500 -0.0000 0.0000 -0.0010 0.0250 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :dxy -0.2582 0.7021 0.0473 -0.0328 1.6142 0.0000 0.0118 2 B :dxy 1.4711 -4.9244 -0.3370 0.1379 -7.0184 0.0000 -0.0600 3 B :dxy -1.3198 1.1704 0.0489 -0.1482 0.8568 0.0000 0.0266 4 B :fxyz -0.0008 0.0038 -0.1182 0.0320 0.0116 0.0000 0.0868 5 B :fxyz -0.0014 -0.0607 0.9963 -0.4272 -0.0187 0.0000 -0.0257 6 B :g500 -0.1236 0.3718 0.0252 -0.0205 0.7288 -0.2887 -0.0993 7 B :g500 -0.1236 0.3718 0.0252 -0.0205 0.7288 0.2887 -0.0993 8 B :g500 -0.1228 0.3744 0.0315 0.0272 0.7297 -0.0000 0.6328 10 F :dxy -0.0018 -0.0024 0.0142 0.0957 0.0029 0.0000 -0.0201 11 F :dxy -0.0033 -0.0302 0.2107 1.0534 0.0415 -0.0000 -0.1614 12 F :fxyz 0.0000 0.0003 -0.0014 -0.0000 0.0002 -0.0000 0.0240 13 F :fxyz 0.0012 0.0013 -0.0002 0.0005 0.0022 -0.0000 -0.2042 14 F :g500 -0.0002 0.0006 -0.0039 -0.0230 -0.0012 -0.0001 -0.0008 15 F :g500 -0.0002 0.0006 -0.0039 -0.0230 -0.0012 0.0001 -0.0008 16 F :g500 -0.0005 0.0009 -0.0044 -0.0224 -0.0002 -0.0000 0.0055 Orbital 8 9 10 1 B :dxy 0.0108 -0.0958 0.3339 2 B :dxy -0.1110 0.2781 5.5497 3 B :dxy 0.0222 -0.0298 -0.5120 4 B :fxyz -1.1963 -0.0733 -0.0157 5 B :fxyz 0.5782 0.1586 0.0165 6 B :g500 0.0060 -0.0522 -0.7029 7 B :g500 0.0060 -0.0522 -0.7029 8 B :g500 0.0533 0.1761 -0.6929 9 F :dxy -0.0018 -0.0274 0.0011 10 F :dxy -0.0207 -0.0204 -0.0010 11 F :dxy -0.0802 0.0225 -0.0164 12 F :fxyz 0.0035 -0.0889 -0.0038 13 F :fxyz -0.0422 1.0264 0.0424 14 F :g500 -0.0003 -0.0190 0.0011 15 F :g500 -0.0003 -0.0190 0.0011 16 F :g500 -0.0023 -0.0174 -0.0011 Total CPU time used in SIRIUS : 2.67 seconds Total wall time used in SIRIUS : 0.98 seconds Date and time (Linux) : Wed Jan 22 13:43:55 2020 Host name : nazare089.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.2411 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.8214 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster MP2 energy : -124.4230401742680954 Iter. 1: Coupled cluster CC2 energy : -124.4223220717244942 Iter. 2: Coupled cluster CC2 energy : -124.4297714997617987 Iter. 3: Coupled cluster CC2 energy : -124.4339412489730989 Iter. 4: Coupled cluster CC2 energy : -124.4351760487815000 Iter. 5: Coupled cluster CC2 energy : -124.4354860186237346 Iter. 6: Coupled cluster CC2 energy : -124.4356594708721246 Iter. 7: Coupled cluster CC2 energy : -124.4357160998215051 Iter. 8: Coupled cluster CC2 energy : -124.4357083812674603 Iter. 9: Coupled cluster CC2 energy : -124.4357071437020466 Iter. 10: Coupled cluster CC2 energy : -124.4357060614110821 Iter. 11: Coupled cluster CC2 energy : -124.4357056917213953 Iter. 12: Coupled cluster CC2 energy : -124.4357049407660298 Iter. 13: Coupled cluster CC2 energy : -124.4357046180943769 Iter. 14: Coupled cluster CC2 energy : -124.4357042600639289 Iter. 15: Coupled cluster CC2 energy : -124.4357041524327059 Iter. 16: Coupled cluster CC2 energy : -124.4357041101220176 Iter. 17: Coupled cluster CC2 energy : -124.4357041155080026 CC2 energy converged to within 0.10D-07 is -124.435704115508 Final 2-norm of the CC vector function: 1.01001316D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0552296561 Total MP2 energy: -124.4230401743 Total CC2 energy: -124.4357041155 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.166 1 2.03837684D-01 1.51519636D-05 *** CCRED WARNING **** COMPLEX VALUE. 2 2.03837684D-01-1.51519636D-05 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.20383768 2 0.20383768 3 0.32426259 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 1.515196D-05 2 -1.515196D-05 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2037882908 5.5453614782 2 0.2039589072 5.5500041857 3 0.3241349548 8.8201607909 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.231915824718840 @@ 1 2 -124.231745208351143 @@ 1 3 -124.111569160707859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9847 % Double Excitation Contribution : 13.0153 % ||T1||/||T2|| : 2.5852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.622617 | | 3 3 | 1 1 | 197 | | 0.623223 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.103015 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.174429 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.103114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9098 Printed all single excitations greater than 0.186531 Printed all double excitations greater than 0.072153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5223 % Double Excitation Contribution : 10.4777 % ||T1||/||T2|| : 2.9230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.642709 | | 3 3 | 1 1 | 197 | | -0.644136 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | -0.069639 | | 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.069791 | | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.105269 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.105506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9273 Printed all single excitations greater than 0.189232 Printed all double excitations greater than 0.064739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0147 % Double Excitation Contribution : 5.9853 % ||T1||/||T2|| : 3.9633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.852696 | | 1 1 | 2 3 | 112 | | 0.274914 | | 1 1 | 3 3 | 113 | | 0.267262 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 2 | 113 56 | 6384 | 0.063477 | | 2 1 2 1 | 1 1 1 2 | 166 56 | 13751 | 0.065656 | | 3 1 3 1 | 1 1 1 2 | 197 56 | 19362 | 0.065656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.193922 Printed all double excitations greater than 0.048930 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.166 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1991310198 5.4186306875 2 0.2033209506 5.5326445053 3 0.2305234215 6.2728613921 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.236573095724410 @@ 1 2 -124.232383164887253 @@ 1 3 -124.205180693996837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9613 % Double Excitation Contribution (+/-): 2.0828 % / 1.9559 % ||T1||/||T2|| : 4.8744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.664227 | | 3 3 | 1 1 | 197 | | 0.665124 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.082695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.195920 Printed all double excitations greater than 0.040193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7079 % Double Excitation Contribution (+/-): 1.3250 % / 2.9671 % ||T1||/||T2|| : 4.7222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.665760 | | 3 3 | 1 1 | 197 | | -0.664971 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.091791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.195661 Printed all double excitations greater than 0.041435 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0564 % Double Excitation Contribution (+/-): 0.2822 % / 0.6615 % ||T1||/||T2|| : 10.2456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.682497 | | 1 1 | 2 3 | 112 | | 0.492057 | | 1 1 | 3 3 | 113 | | 0.516256 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.019471 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.019472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199054 Printed all double excitations greater than 0.019428 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1917280277 5.2171850243 2 0.3078347442 8.3766094974 3 0.3590352446 9.7698459852 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.243976087853497 @@ 2 2 -124.127869371316820 @@ 2 3 -124.076668870928600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1734 % Double Excitation Contribution : 6.8266 % ||T1||/||T2|| : 3.6944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.250681 | | 2 1 | 1 3 | 63 | | 0.888341 | | 2 1 | 2 3 | 64 | | -0.242446 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 44 2 1 | 43 44 | 7095 | -0.052315 | | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.070276 | | 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.057497 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.075147 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.079513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.193053 Printed all double excitations greater than 0.052256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6387 % Double Excitation Contribution : 9.3613 % ||T1||/||T2|| : 3.1116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | -0.705712 | | 1 2 | 2 1 | 95 | | -0.496896 | | 1 2 | 3 1 | 96 | | -0.362122 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 20 3 3 | 66 130 | 21222 | 0.062145 | | 2 1 1 1 | 6 20 3 3 | 68 130 | 21224 | 0.067169 | | 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | 0.069708 | | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | 0.099233 | | 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | 0.084090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.190409 Printed all double excitations greater than 0.061193 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5198 % Double Excitation Contribution : 7.4802 % ||T1||/||T2|| : 3.5169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.870523 | | 2 1 | 2 2 | 33 | | -0.215909 | | 2 1 | 1 3 | 63 | | 0.300370 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.055181 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.058318 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.076446 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.069478 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.083897 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.057855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.192374 Printed all double excitations greater than 0.054700 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1090175197 2.9665176140 2 0.2861424348 7.7863317316 3 0.2975456041 8.0966277535 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.326686595813996 @@ 2 2 -124.149561680726379 @@ 2 3 -124.138158511393684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2960 % Double Excitation Contribution (+/-): 0.1710 % / 0.5330 % ||T1||/||T2|| : 11.8763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.917880 | | 2 1 | 2 3 | 64 | | -0.336603 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.020174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.016781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0257 % Double Excitation Contribution (+/-): 0.7839 % / 2.1905 % ||T1||/||T2|| : 5.7115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | -0.384034 | | 1 2 | 2 1 | 95 | | -0.250643 | | 1 2 | 3 1 | 96 | | -0.220417 | | 2 1 | 1 2 | 32 | | 0.779251 | | 2 1 | 2 2 | 33 | | -0.253877 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | -0.034739 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.035380 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.035506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.197003 Printed all double excitations greater than 0.034493 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9011 % Double Excitation Contribution (+/-): 0.7831 % / 2.3158 % ||T1||/||T2|| : 5.5919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.635943 | | 1 2 | 2 1 | 95 | | 0.455002 | | 1 2 | 3 1 | 96 | | 0.340235 | | 2 1 | 1 2 | 32 | | 0.441298 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | 0.043177 | | 4 1 3 1 | 4 20 1 3 | 152 130 | (-) 21308 | 0.037131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.196877 Printed all double excitations greater than 0.035207 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1917280277 5.2171850243 2 0.3078347442 8.3766094974 3 0.3590352446 9.7698459852 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.243976087853497 @@ 3 2 -124.127869371316834 @@ 3 3 -124.076668870928614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1734 % Double Excitation Contribution : 6.8266 % ||T1||/||T2|| : 3.6944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.250681 | | 3 1 | 1 3 | 63 | | 0.888341 | | 3 1 | 2 3 | 64 | | -0.242446 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 44 2 1 | 43 44 | 7095 | -0.052315 | | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.079513 | | 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.057497 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.075147 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.070276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.193053 Printed all double excitations greater than 0.052256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6387 % Double Excitation Contribution : 9.3613 % ||T1||/||T2|| : 3.1116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | -0.705712 | | 1 3 | 2 1 | 111 | | -0.496896 | | 1 3 | 3 1 | 112 | | -0.362122 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 42 3 3 | 90 152 | 24854 | 0.062145 | | 3 1 1 1 | 30 42 3 3 | 92 152 | 24856 | 0.067169 | | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | 0.099233 | | 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | 0.069708 | | 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | 0.084090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.190409 Printed all double excitations greater than 0.061193 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5198 % Double Excitation Contribution : 7.4802 % ||T1||/||T2|| : 3.5169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.870523 | | 3 1 | 2 2 | 33 | | -0.215909 | | 3 1 | 1 3 | 63 | | 0.300370 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.057855 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.058318 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.076446 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.083897 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.055181 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.069478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.192374 Printed all double excitations greater than 0.054700 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1090175197 2.9665176140 2 0.2861424348 7.7863317316 3 0.2975456041 8.0966277535 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.326686595814010 @@ 3 2 -124.149561680726393 @@ 3 3 -124.138158511393698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2960 % Double Excitation Contribution (+/-): 0.1710 % / 0.5330 % ||T1||/||T2|| : 11.8763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.917880 | | 3 1 | 2 3 | 64 | | -0.336603 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.020174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.016781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0257 % Double Excitation Contribution (+/-): 0.7839 % / 2.1905 % ||T1||/||T2|| : 5.7115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | -0.384034 | | 1 3 | 2 1 | 111 | | -0.250643 | | 1 3 | 3 1 | 112 | | -0.220417 | | 3 1 | 1 2 | 32 | | 0.779251 | | 3 1 | 2 2 | 33 | | -0.253877 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.035506 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.035380 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | 0.034739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.197003 Printed all double excitations greater than 0.034493 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9011 % Double Excitation Contribution (+/-): 0.7831 % / 2.3158 % ||T1||/||T2|| : 5.5919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.635943 | | 1 3 | 2 1 | 111 | | 0.455002 | | 1 3 | 3 1 | 112 | | 0.340235 | | 3 1 | 1 2 | 32 | | 0.441298 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | 0.043177 | | 1 1 3 1 | 36 42 1 3 | 145 152 | (-) 24909 | 0.037131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.196877 Printed all double excitations greater than 0.035207 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 50 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2039590398 5.5500077942 2 0.2058388247 5.6011593430 3 0.4457580164 12.1296926484 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.231745075739084 @@ 4 2 -124.229865290853013 @@ 4 3 -123.989946099127607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5246 % Double Excitation Contribution : 12.4754 % ||T1||/||T2|| : 2.6487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.636236 | | 3 2 | 1 1 | 49 | | 0.636171 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.108019 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.100391 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.100382 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.108028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9236 Printed all single excitations greater than 0.187109 Printed all double excitations greater than 0.070641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2120 % Double Excitation Contribution : 11.7880 % ||T1||/||T2|| : 2.7355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.638900 | | 3 2 | 1 1 | 49 | | -0.638885 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.069271 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.069272 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.096662 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.096664 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.096662 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.096664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9292 Printed all single excitations greater than 0.187842 Printed all double excitations greater than 0.068667 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2492 % Double Excitation Contribution : 11.7508 % ||T1||/||T2|| : 2.7404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 81 | | 0.633909 | | 3 2 | 2 1 | 50 | | 0.633696 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.102695 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.092540 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.092569 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.102728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9174 Printed all single excitations greater than 0.187882 Printed all double excitations greater than 0.068559 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 50 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2033244178 5.5327388521 2 0.2056059471 5.5948224225 3 0.4463488013 12.1457687230 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.232379697703422 @@ 4 2 -124.230098168402989 @@ 4 3 -123.989355314237585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7082 % Double Excitation Contribution (+/-): 1.3249 % / 2.9669 % ||T1||/||T2|| : 4.7223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.665389 | | 3 2 | 1 1 | 49 | | 0.665339 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.047894 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.043891 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.043887 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.047898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.195661 Printed all double excitations greater than 0.041434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4485 % Double Excitation Contribution (+/-): 1.3479 % / 3.2036 % ||T1||/||T2|| : 4.5794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.664840 | | 3 2 | 1 1 | 49 | | -0.664774 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.054264 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.046270 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.046266 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.054268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.195396 Printed all double excitations greater than 0.042668 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2848 % Double Excitation Contribution (+/-): 1.6128 % / 3.1024 % ||T1||/||T2|| : 4.4953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 81 | | 0.660077 | | 3 2 | 2 1 | 50 | | 0.659291 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.053003 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.047723 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.047781 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.053067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.195228 Printed all double excitations greater than 0.043429 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -124.4357041155080026 Iter. 1: Coupled cluster CCSD energy : -124.4143455027273433 Iter. 2: Coupled cluster CCSD energy : -124.4238473234631925 Iter. 3: Coupled cluster CCSD energy : -124.4316556335779893 Iter. 4: Coupled cluster CCSD energy : -124.4308787024667140 Iter. 5: Coupled cluster CCSD energy : -124.4310571774528995 Iter. 6: Coupled cluster CCSD energy : -124.4308846602940406 Iter. 7: Coupled cluster CCSD energy : -124.4308032570054365 Iter. 8: Coupled cluster CCSD energy : -124.4307982870794973 Iter. 9: Coupled cluster CCSD energy : -124.4308045035442518 Iter. 10: Coupled cluster CCSD energy : -124.4308011690718132 Iter. 11: Coupled cluster CCSD energy : -124.4308020134543682 Iter. 12: Coupled cluster CCSD energy : -124.4308018353370358 Iter. 13: Coupled cluster CCSD energy : -124.4308019531865739 Iter. 14: Coupled cluster CCSD energy : -124.4308016279119755 Iter. 15: Coupled cluster CCSD energy : -124.4308015930598685 Iter. 16: Coupled cluster CCSD energy : -124.4308016554934682 Iter. 17: Coupled cluster CCSD energy : -124.4308016505595447 CCSD energy converged to within 0.10D-07 is -124.430801650560 Final 2-norm of the CC vector function: 1.45137219D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0552296561 Total RSTAR energy: -124.4357041155 Total CCSD energy: -124.4308016506 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2460550828 6.6954993960 2 0.2609008491 7.0994732446 3 0.3403348782 9.2609831315 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.184746567719387 @@ 1 2 -124.169900801495302 @@ 1 3 -124.090466772330288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0053 % Double Excitation Contribution : 7.9947 % ||T1||/||T2|| : 3.3924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.653796 | | 3 3 | 1 1 | 197 | | -0.653796 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | -0.067620 | | 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.067620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9295 Printed all single excitations greater than 0.191839 Printed all double excitations greater than 0.056550 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1758 % Double Excitation Contribution : 7.8242 % ||T1||/||T2|| : 3.4323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.293543 | | 1 1 | 3 3 | 113 | | -0.197848 | | 2 2 | 1 1 | 166 | | 0.589362 | | 3 3 | 1 1 | 197 | | 0.589362 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.075840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9087 Printed all single excitations greater than 0.192016 Printed all double excitations greater than 0.055944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8116 % Double Excitation Contribution : 8.1884 % ||T1||/||T2|| : 3.3485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.789843 | | 1 1 | 3 3 | 113 | | 0.222172 | | 2 2 | 1 1 | 166 | | 0.280029 | | 3 3 | 1 1 | 197 | | 0.280029 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 2 | 113 56 | 6384 | 0.061564 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.062260 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.065541 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.059200 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.059200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9214 Printed all single excitations greater than 0.191637 Printed all double excitations greater than 0.057231 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2308619325 6.2820727461 2 0.2363121349 6.4303802958 3 0.2423737646 6.5953256313 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.199939718010057 @@ 1 2 -124.194489515675031 @@ 1 3 -124.188427885946282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6267 % Double Excitation Contribution (+/-): 0.4170 % / 0.9563 % ||T1||/||T2|| : 8.4746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.619399 | | 1 1 | 2 3 | 112 | | 0.435745 | | 1 1 | 3 3 | 113 | | 0.483045 | | 2 2 | 1 1 | 166 | | 0.264969 | | 3 3 | 1 1 | 197 | | 0.264969 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 57 56 | (-) 1652 | 0.005634 | | 1 1 1 1 | 8 1 2 2 | 63 56 | (-) 2009 | 0.006594 | | 1 1 1 1 | 1 1 3 2 | 111 56 | (-) 6161 | 0.009616 | | 1 1 1 1 | 2 1 3 2 | 112 56 | (-) 6272 | 0.012322 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (+) 6384 | 0.010542 | | 1 1 1 1 | 3 1 3 2 | 113 56 | (-) 6384 | 0.013086 | | 1 1 1 1 | 6 1 3 2 | 116 56 | (-) 6726 | -0.005113 | | 1 1 1 1 | 15 1 3 2 | 125 56 | (-) 7806 | 0.005620 | | 1 1 1 1 | 3 2 2 2 | 58 57 | (-) 1710 | -0.007674 | | 1 1 1 1 | 8 2 2 2 | 63 57 | (-) 2010 | 0.005303 | | 1 1 1 1 | 1 2 3 2 | 111 57 | (-) 6162 | 0.006379 | | 1 1 1 1 | 2 2 3 2 | 112 57 | (-) 6273 | 0.009007 | | 1 1 1 1 | 3 2 3 2 | 113 57 | (-) 6385 | 0.014699 | | 1 1 1 1 | 6 2 3 2 | 116 57 | (-) 6727 | -0.004693 | | 1 1 1 1 | 8 2 3 2 | 118 57 | (-) 6960 | -0.004959 | | 1 1 1 1 | 2 3 3 2 | 112 58 | (-) 6274 | 0.007542 | | 1 1 1 1 | 5 3 3 2 | 115 58 | (-) 6613 | 0.006541 | | 1 1 1 1 | 6 3 3 2 | 116 58 | (+) 6728 | -0.005417 | | 1 1 1 1 | 6 3 3 2 | 116 58 | (-) 6728 | -0.005294 | | 1 1 1 1 | 11 3 3 2 | 121 58 | (-) 7318 | 0.004751 | | 1 1 1 1 | 15 3 3 2 | 125 58 | (-) 7808 | 0.005413 | | 1 1 1 1 | 3 5 3 2 | 113 60 | (-) 6388 | 0.005897 | | 1 1 1 1 | 3 7 3 2 | 113 62 | (-) 6390 | -0.004732 | | 1 1 1 1 | 3 11 3 2 | 113 66 | (-) 6394 | 0.004957 | | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.009232 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.009435 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.005950 | | 1 1 1 1 | 11 1 3 3 | 121 111 | (-) 7371 | 0.006811 | | 1 1 1 1 | 13 1 3 3 | 123 111 | (-) 7614 | -0.006637 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.004870 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.005691 | | 1 1 1 1 | 11 2 3 3 | 121 112 | (-) 7372 | 0.004961 | | 1 1 1 1 | 13 2 3 3 | 123 112 | (-) 7615 | -0.005234 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | 0.007056 | | 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | 0.005662 | | 1 1 1 1 | 13 3 3 3 | 123 113 | (-) 7616 | -0.010004 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.015825 | | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.009194 | | 2 1 2 1 | 3 1 1 2 | 168 56 | (+) 14084 | 0.007243 | | 2 1 2 1 | 3 1 1 2 | 168 56 | (-) 14084 | 0.005322 | | 2 1 2 1 | 5 1 1 2 | 170 56 | (+) 14421 | -0.005896 | | 2 1 2 1 | 5 1 1 2 | 170 56 | (-) 14421 | -0.007397 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.006719 | | 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.010647 | | 2 1 2 1 | 5 2 1 2 | 170 57 | (-) 14422 | -0.004867 | | 2 1 2 1 | 1 3 1 2 | 166 58 | (+) 13753 | 0.014676 | | 2 1 2 1 | 3 3 1 2 | 168 58 | (+) 14086 | 0.006413 | | 2 1 2 1 | 5 3 1 2 | 170 58 | (+) 14423 | -0.004752 | | 2 1 2 1 | 5 3 1 2 | 170 58 | (-) 14423 | -0.005949 | | 2 1 2 1 | 1 8 1 2 | 166 63 | (+) 13758 | -0.006301 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | -0.011668 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.009353 | | 2 1 2 1 | 1 2 1 3 | 166 112 | (+) 13807 | -0.009490 | | 2 1 2 1 | 1 2 1 3 | 166 112 | (-) 13807 | 0.010285 | | 2 1 2 1 | 2 2 1 3 | 167 112 | (-) 13973 | -0.005650 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | -0.015215 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | 0.012207 | | 2 1 2 1 | 2 3 1 3 | 167 113 | (+) 13974 | 0.005990 | | 2 1 2 1 | 1 6 1 3 | 166 116 | (-) 13811 | -0.005845 | | 2 1 2 1 | 1 8 1 3 | 166 118 | (-) 13813 | -0.005804 | | 2 1 2 1 | 1 13 1 3 | 166 123 | (-) 13818 | 0.005946 | | 2 1 2 1 | 1 15 1 3 | 166 125 | (-) 13820 | 0.005378 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.015825 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.009194 | | 3 1 3 1 | 3 1 1 2 | 199 56 | (+) 19757 | 0.007243 | | 3 1 3 1 | 3 1 1 2 | 199 56 | (-) 19757 | 0.005322 | | 3 1 3 1 | 5 1 1 2 | 201 56 | (+) 20156 | -0.005896 | | 3 1 3 1 | 5 1 1 2 | 201 56 | (-) 20156 | -0.007397 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.006719 | | 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.010647 | | 3 1 3 1 | 5 2 1 2 | 201 57 | (-) 20157 | -0.004867 | | 3 1 3 1 | 1 3 1 2 | 197 58 | (+) 19364 | 0.014676 | | 3 1 3 1 | 3 3 1 2 | 199 58 | (+) 19759 | 0.006413 | | 3 1 3 1 | 5 3 1 2 | 201 58 | (+) 20158 | -0.004752 | | 3 1 3 1 | 5 3 1 2 | 201 58 | (-) 20158 | -0.005949 | | 3 1 3 1 | 1 8 1 2 | 197 63 | (+) 19369 | -0.006301 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | -0.011668 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.009353 | | 3 1 3 1 | 1 2 1 3 | 197 112 | (+) 19418 | -0.009490 | | 3 1 3 1 | 1 2 1 3 | 197 112 | (-) 19418 | 0.010285 | | 3 1 3 1 | 2 2 1 3 | 198 112 | (-) 19615 | -0.005650 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.015215 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | 0.012207 | | 3 1 3 1 | 2 3 1 3 | 198 113 | (+) 19616 | 0.005990 | | 3 1 3 1 | 1 6 1 3 | 197 116 | (-) 19422 | -0.005845 | | 3 1 3 1 | 1 8 1 3 | 197 118 | (-) 19424 | -0.005804 | | 3 1 3 1 | 1 13 1 3 | 197 123 | (-) 19429 | 0.005946 | | 3 1 3 1 | 1 15 1 3 | 197 125 | (-) 19431 | 0.005378 | | 2 2 2 2 | 3 1 1 1 | 168 166 | (-) 14194 | -0.005787 | | 2 2 2 2 | 5 1 1 1 | 170 166 | (-) 14531 | 0.007979 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.015434 | | 3 2 3 2 | 3 1 1 1 | 199 166 | (+) 19867 | -0.005625 | | 3 2 3 2 | 5 1 1 1 | 201 166 | (+) 20266 | 0.005374 | | 3 2 3 2 | 5 1 1 1 | 201 166 | (-) 20266 | 0.005824 | | 3 2 3 2 | 1 3 1 1 | 197 168 | (+) 19474 | -0.005625 | | 3 2 3 2 | 1 5 1 1 | 197 170 | (+) 19476 | 0.005374 | | 3 2 3 2 | 1 5 1 1 | 197 170 | (-) 19476 | -0.005824 | | 3 3 3 3 | 3 1 1 1 | 199 197 | (-) 19898 | -0.005787 | | 3 3 3 3 | 5 1 1 1 | 201 197 | (-) 20297 | 0.007979 | | 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | -0.010146 | | 2 2 1 1 | 2 1 3 2 | 64 32 | (-) 27926 | 0.005505 | | 2 2 1 1 | 3 1 3 2 | 65 32 | (-) 27990 | -0.011260 | | 2 2 1 1 | 6 1 3 2 | 68 32 | (-) 28188 | 0.008176 | | 2 2 1 1 | 1 2 3 2 | 63 33 | (-) 27864 | 0.006812 | | 2 2 1 1 | 3 2 3 2 | 65 33 | (-) 27991 | 0.006190 | | 2 2 1 1 | 6 2 3 2 | 68 33 | (-) 28189 | -0.005151 | | 2 2 1 1 | 1 3 3 2 | 63 34 | (-) 27865 | -0.006245 | | 2 2 1 1 | 1 6 3 2 | 63 37 | (-) 27868 | 0.005903 | | 2 2 1 1 | 3 1 3 3 | 65 63 | (-) 28021 | -0.010523 | | 2 2 1 1 | 6 1 3 3 | 68 63 | (-) 28219 | 0.006350 | | 2 2 1 1 | 3 2 3 3 | 65 64 | (-) 28022 | 0.004881 | | 1 2 2 1 | 1 1 1 2 | 94 32 | (-) 30281 | -0.005570 | | 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.008517 | | 1 2 2 1 | 2 1 1 3 | 95 63 | (-) 30406 | -0.005235 | | 1 2 2 1 | 3 1 1 3 | 96 63 | (-) 30501 | -0.006331 | | 1 2 2 1 | 4 1 1 3 | 97 63 | (-) 30597 | 0.006001 | | 1 2 2 1 | 1 2 1 3 | 94 64 | (-) 30313 | 0.004817 | | 4 2 3 1 | 1 1 1 3 | 149 63 | (-) 36967 | 0.006001 | | 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | -0.010146 | | 3 3 1 1 | 2 1 3 2 | 64 32 | (-) 41456 | 0.005505 | | 3 3 1 1 | 3 1 3 2 | 65 32 | (-) 41520 | -0.011260 | | 3 3 1 1 | 6 1 3 2 | 68 32 | (-) 41718 | 0.008176 | | 3 3 1 1 | 1 2 3 2 | 63 33 | (-) 41394 | 0.006812 | | 3 3 1 1 | 3 2 3 2 | 65 33 | (-) 41521 | 0.006190 | | 3 3 1 1 | 6 2 3 2 | 68 33 | (-) 41719 | -0.005151 | | 3 3 1 1 | 1 3 3 2 | 63 34 | (-) 41395 | -0.006245 | | 3 3 1 1 | 1 6 3 2 | 63 37 | (-) 41398 | 0.005903 | | 3 3 1 1 | 3 1 3 3 | 65 63 | (-) 41551 | -0.010523 | | 3 3 1 1 | 6 1 3 3 | 68 63 | (-) 41749 | 0.006350 | | 3 3 1 1 | 3 2 3 3 | 65 64 | (-) 41552 | 0.004881 | | 4 3 2 1 | 1 1 1 3 | 94 63 | (-) 43842 | 0.006001 | | 1 3 3 1 | 1 1 1 2 | 110 32 | (-) 45435 | -0.005570 | | 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.008517 | | 1 3 3 1 | 2 1 1 3 | 111 63 | (-) 45576 | -0.005235 | | 1 3 3 1 | 3 1 1 3 | 112 63 | (-) 45687 | -0.006331 | | 1 3 3 1 | 4 1 1 3 | 113 63 | (-) 45799 | -0.006001 | | 1 3 3 1 | 1 2 1 3 | 110 64 | (-) 45467 | 0.004817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198622 Printed all double excitations greater than 0.004687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7880 % Double Excitation Contribution (+/-): 0.7488 % / 1.4632 % ||T1||/||T2|| : 6.6489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.376774 | | 1 1 | 2 3 | 112 | | -0.263953 | | 1 1 | 3 3 | 113 | | -0.285705 | | 2 2 | 1 1 | 166 | | 0.560338 | | 3 3 | 1 1 | 197 | | 0.560338 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.031525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.197776 Printed all double excitations greater than 0.029746 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.5953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1671 % Double Excitation Contribution (+/-): 0.8384 % / 1.9945 % ||T1||/||T2|| : 5.8566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.671064 | | 3 3 | 1 1 | 197 | | -0.671064 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | 0.035377 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.035377 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.044786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.197147 Printed all double excitations greater than 0.033662 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2005095098 5.4561413096 2 0.3151226882 8.5749245431 3 0.3641554916 9.9091749941 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.230292140733084 @@ 2 2 -124.115678962316437 @@ 2 3 -124.066646158960793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8409 % Double Excitation Contribution : 7.1591 % ||T1||/||T2|| : 3.6012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.209154 | | 2 1 | 1 3 | 63 | | 0.894808 | | 2 1 | 2 3 | 64 | | -0.248633 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 32 1 2 | 28 87 | 14132 | 0.058130 | | 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.073065 | | 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.057699 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.092619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.192708 Printed all double excitations greater than 0.053513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1659 % Double Excitation Contribution : 8.8341 % ||T1||/||T2|| : 3.2124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | -0.688960 | | 1 2 | 2 1 | 95 | | -0.464274 | | 1 2 | 3 1 | 96 | | -0.426376 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 20 3 3 | 66 130 | 21222 | 0.072430 | | 2 1 1 1 | 6 20 3 3 | 68 130 | 21224 | 0.077309 | | 1 1 2 1 | 38 21 1 3 | 131 131 | 21451 | 0.061350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.190962 Printed all double excitations greater than 0.059444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2451 % Double Excitation Contribution : 12.7549 % ||T1||/||T2|| : 2.6154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.861678 | | 2 1 | 2 2 | 33 | | -0.209197 | | 2 1 | 1 3 | 63 | | 0.223292 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.137619 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.124878 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.158539 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.084730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.186810 Printed all double excitations greater than 0.071428 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1177885932 3.2051906656 2 0.2943832925 8.0105768759 3 0.3056922757 8.3183099648 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.313013057342033 @@ 2 2 -124.136418358107463 @@ 2 3 -124.125109374832732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2543 % Double Excitation Contribution (+/-): 0.1111 % / 0.6346 % ||T1||/||T2|| : 11.5370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.915800 | | 2 1 | 2 3 | 64 | | -0.336278 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.021392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.199253 Printed all double excitations greater than 0.017271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3958 % Double Excitation Contribution (+/-): 0.4114 % / 2.1928 % ||T1||/||T2|| : 6.1155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | -0.522815 | | 1 2 | 2 1 | 95 | | -0.343754 | | 1 2 | 3 1 | 96 | | -0.343661 | | 2 1 | 1 2 | 32 | | 0.616217 | | 2 1 | 2 2 | 33 | | -0.201266 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.036476 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.040866 | | 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.032759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.197379 Printed all double excitations greater than 0.032275 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1364 % Double Excitation Contribution (+/-): 0.4178 % / 2.4458 % ||T1||/||T2|| : 5.8242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.507762 | | 1 2 | 2 1 | 95 | | 0.351993 | | 1 2 | 3 1 | 96 | | 0.316847 | | 2 1 | 1 2 | 32 | | 0.639064 | | 2 1 | 2 2 | 33 | | -0.201279 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.036776 | | 1 1 2 1 | 3 44 1 1 | 96 44 | (-) 7148 | 0.034582 | | 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.040892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.197116 Printed all double excitations greater than 0.033844 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2005095098 5.4561413096 2 0.3151226882 8.5749245431 3 0.3641554916 9.9091749941 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.230292140733084 @@ 3 2 -124.115678962316451 @@ 3 3 -124.066646158960793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8409 % Double Excitation Contribution : 7.1591 % ||T1||/||T2|| : 3.6012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.209154 | | 3 1 | 1 3 | 63 | | 0.894808 | | 3 1 | 2 3 | 64 | | -0.248633 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 32 1 2 | 28 87 | 14132 | 0.058130 | | 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.073065 | | 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.057699 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.092619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.192708 Printed all double excitations greater than 0.053513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1659 % Double Excitation Contribution : 8.8341 % ||T1||/||T2|| : 3.2124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | -0.688960 | | 1 3 | 2 1 | 111 | | -0.464274 | | 1 3 | 3 1 | 112 | | -0.426376 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 42 3 3 | 90 152 | 24854 | 0.072430 | | 3 1 1 1 | 30 42 3 3 | 92 152 | 24856 | 0.077309 | | 1 1 3 1 | 46 43 1 3 | 155 153 | 25083 | 0.061350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.190962 Printed all double excitations greater than 0.059444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2451 % Double Excitation Contribution : 12.7549 % ||T1||/||T2|| : 2.6154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.861678 | | 3 1 | 2 2 | 33 | | -0.209197 | | 3 1 | 1 3 | 63 | | 0.223292 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.137619 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.124878 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.158539 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.084730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.186810 Printed all double excitations greater than 0.071428 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1177885932 3.2051906656 2 0.2943832925 8.0105768759 3 0.3056922757 8.3183099648 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.313013057342033 @@ 3 2 -124.136418358107463 @@ 3 3 -124.125109374832746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2543 % Double Excitation Contribution (+/-): 0.1111 % / 0.6346 % ||T1||/||T2|| : 11.5370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.915800 | | 3 1 | 2 3 | 64 | | -0.336278 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.021392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.199253 Printed all double excitations greater than 0.017271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3958 % Double Excitation Contribution (+/-): 0.4114 % / 2.1928 % ||T1||/||T2|| : 6.1155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | -0.522815 | | 1 3 | 2 1 | 111 | | -0.343754 | | 1 3 | 3 1 | 112 | | -0.343661 | | 3 1 | 1 2 | 32 | | 0.616217 | | 3 1 | 2 2 | 33 | | -0.201266 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.036476 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.040866 | | 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.032759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.197379 Printed all double excitations greater than 0.032275 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1364 % Double Excitation Contribution (+/-): 0.4178 % / 2.4458 % ||T1||/||T2|| : 5.8242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.507762 | | 1 3 | 2 1 | 111 | | 0.351993 | | 1 3 | 3 1 | 112 | | 0.316847 | | 3 1 | 1 2 | 32 | | 0.639064 | | 3 1 | 2 2 | 33 | | -0.201279 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.036776 | | 4 1 2 1 | 3 44 1 1 | 96 44 | (-) 7148 | 0.034582 | | 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.040892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.197116 Printed all double excitations greater than 0.033844 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2460557963 6.6955188097 2 0.2479591624 6.7473120371 3 0.4143743724 11.2757002533 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.184745854279640 @@ 4 2 -124.182842488135861 @@ 4 3 -124.016427278189383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3190 % Double Excitation Contribution : 8.6810 % ||T1||/||T2|| : 3.2434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.651342 | | 3 2 | 1 1 | 49 | | 0.651342 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.067352 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.067352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9260 Printed all single excitations greater than 0.191122 Printed all double excitations greater than 0.058927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1875 % Double Excitation Contribution : 7.8125 % ||T1||/||T2|| : 3.4351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.654562 | | 3 2 | 1 1 | 49 | | -0.654562 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.067987 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.067987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9307 Printed all single excitations greater than 0.192029 Printed all double excitations greater than 0.055902 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.4572 % Double Excitation Contribution : 87.5428 % ||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 | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.320045 | | 4 1 | 2 3 | 34 | | 0.108092 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 63 32 | 5147 | -0.202485 | | 3 2 1 1 | 1 1 2 3 | 32 63 | 10200 | -0.202485 | | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.772365 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.255819 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.255819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.070590 Printed all double excitations greater than 0.187129 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2423723467 6.5952870481 2 0.2460147978 6.6944031836 3 0.3931635049 10.6985231887 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.188429303854079 @@ 4 2 -124.184786852783247 @@ 4 3 -124.037638145675174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1671 % Double Excitation Contribution (+/-): 0.8383 % / 1.9946 % ||T1||/||T2|| : 5.8565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.671067 | | 3 2 | 1 1 | 49 | | 0.671067 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.035381 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.035381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.197147 Printed all double excitations greater than 0.033663 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8710 % Double Excitation Contribution (+/-): 0.8426 % / 2.2864 % ||T1||/||T2|| : 5.5641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.670906 | | 3 2 | 1 1 | 49 | | -0.670906 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.035391 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.035391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.196846 Printed all double excitations greater than 0.035378 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7718 % Double Excitation Contribution (+/-): 4.5509 % / 91.6773 % ||T1||/||T2|| : 0.1980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.134035 | | 3 2 | 1 1 | 49 | | -0.134035 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.798426 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.281915 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.281915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9123 Printed all single excitations greater than 0.038842 Printed all double excitations greater than 0.196192 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -124.4308016505595447 Iter. 1: Coupled cluster CC3 energy : -124.4502037990682481 Iter. 2: Coupled cluster CC3 energy : -124.4489759403517439 Iter. 3: Coupled cluster CC3 energy : -124.4502819206268782 Iter. 4: Coupled cluster CC3 energy : -124.4510478842631329 Iter. 5: Coupled cluster CC3 energy : -124.4510696296012640 Iter. 6: Coupled cluster CC3 energy : -124.4509909496982516 Iter. 7: Coupled cluster CC3 energy : -124.4510167140151253 Iter. 8: Coupled cluster CC3 energy : -124.4510154263153936 Iter. 9: Coupled cluster CC3 energy : -124.4510152274229426 Iter. 10: Coupled cluster CC3 energy : -124.4510162331285699 Iter. 11: Coupled cluster CC3 energy : -124.4510164307390596 Iter. 12: Coupled cluster CC3 energy : -124.4510164331452984 CC3 energy converged to within 0.10D-07 is -124.451016433145 Final 2-norm of the CC vector function: 2.20990117D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0552296561 Total RSTAR energy: -124.4308016506 Total CC3 energy: -124.4510164331 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.340335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2172310718 5.9111581580 2 0.2197348552 5.9792895679 3 0.3295046790 8.9662784200 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.233785361310439 @@ 1 2 -124.231281577993585 @@ 1 3 -124.121511754118941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5849 % Double Excitation Contribution : 17.4151 % ||T1||/||T2|| : 2.1776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.614993 | | 3 3 | 1 1 | 197 | | -0.614993 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | -0.087138 | | 2 1 2 1 | 1 2 1 3 | 166 112 | 13807 | -0.084444 | | 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | -0.106197 | | 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.087138 | | 3 1 3 1 | 1 2 1 3 | 197 112 | 19418 | 0.084444 | | 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.106197 | | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.122096 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.122096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9156 Printed all single excitations greater than 0.181752 Printed all double excitations greater than 0.083463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.8534 % Double Excitation Contribution : 22.1466 % ||T1||/||T2|| : 1.8749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.191756 | | 2 2 | 1 1 | 166 | | 0.556670 | | 3 3 | 1 1 | 197 | | 0.556670 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | -0.095549 | | 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | -0.095549 | | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.122516 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.232581 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.122516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8712 Printed all single excitations greater than 0.176469 Printed all double excitations greater than 0.094120 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8227 % Double Excitation Contribution : 12.1773 % ||T1||/||T2|| : 2.6855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.838574 | | 1 1 | 2 3 | 112 | | 0.191132 | | 1 1 | 3 3 | 113 | | 0.255197 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 2 | 113 56 | 6384 | 0.087014 | | 2 1 2 1 | 1 1 1 2 | 166 56 | 13751 | 0.070015 | | 3 1 3 1 | 1 1 1 2 | 197 56 | 19362 | 0.070015 | | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.069832 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.075014 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.069832 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.075014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9183 Printed all single excitations greater than 0.187427 Printed all double excitations greater than 0.069792 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= 0.329505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217503 5.918559 2 0.220242 5.993098 3 0.329600 8.968884 Converged root to diff. -0.000096 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.121416017498149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.6870 % Double Excitation Contribution : 17.3130 % ||T1||/||T2|| : 2.1854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.615406 | | 3 3 | 1 1 | 197 | | -0.615406 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | -0.086828 | | 2 1 2 1 | 1 2 1 3 | 166 112 | 13807 | -0.084183 | | 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | -0.105909 | | 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.086828 | | 3 1 3 1 | 1 2 1 3 | 197 112 | 19418 | 0.084183 | | 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.105909 | | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.121375 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.121375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9157 Printed all single excitations greater than 0.181865 Printed all double excitations greater than 0.083218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.0708 % Double Excitation Contribution : 21.9292 % ||T1||/||T2|| : 1.8868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.192393 | | 2 2 | 1 1 | 166 | | 0.557481 | | 3 3 | 1 1 | 197 | | 0.557481 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | -0.095189 | | 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | -0.095189 | | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.121682 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.230563 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.121682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8715 Printed all single excitations greater than 0.176715 Printed all double excitations greater than 0.093657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8614 % Double Excitation Contribution : 12.1386 % ||T1||/||T2|| : 2.6904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.838431 | | 1 1 | 2 3 | 112 | | 0.191025 | | 1 1 | 3 3 | 113 | | 0.254966 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 2 | 113 56 | 6384 | 0.086851 | | 2 1 2 1 | 1 1 1 2 | 166 56 | 13751 | 0.069743 | | 3 1 3 1 | 1 1 1 2 | 197 56 | 19362 | 0.069743 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.074883 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.074883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9127 Printed all single excitations greater than 0.187469 Printed all double excitations greater than 0.069681 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= 0.220242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220062 5.988201 2 0.224749 6.115730 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= 0.224749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219967 5.985618 2 0.224587 6.111319 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= 0.224587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219969 5.985662 2 0.224592 6.111448 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.226424837573006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5970 % Double Excitation Contribution : 16.4030 % ||T1||/||T2|| : 2.2575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.619120 | | 3 3 | 1 1 | 197 | | -0.619120 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | -0.083778 | | 2 1 2 1 | 1 2 1 3 | 166 112 | 13807 | -0.081541 | | 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | -0.103160 | | 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.083778 | | 3 1 3 1 | 1 2 1 3 | 197 112 | 19418 | 0.081541 | | 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.103160 | | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.115237 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.115237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9175 Printed all single excitations greater than 0.182863 Printed all double excitations greater than 0.081001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.9043 % Double Excitation Contribution : 20.0957 % ||T1||/||T2|| : 1.9940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.198013 | | 2 2 | 1 1 | 166 | | 0.564111 | | 3 3 | 1 1 | 197 | | 0.564111 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | -0.091868 | | 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | -0.091868 | | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.114393 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.213310 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.114393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8742 Printed all single excitations greater than 0.178778 Printed all double excitations greater than 0.089657 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220065 5.988263 Converged root to diff. -0.000096 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.230951822509311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6322 % Double Excitation Contribution : 16.3678 % ||T1||/||T2|| : 2.2604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.619254 | | 3 3 | 1 1 | 197 | | -0.619254 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | -0.083682 | | 2 1 2 1 | 1 2 1 3 | 166 112 | 13807 | -0.081465 | | 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | -0.103057 | | 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.083682 | | 3 1 3 1 | 1 2 1 3 | 197 112 | 19418 | 0.081465 | | 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.103057 | | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.114977 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.114977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9176 Printed all single excitations greater than 0.182901 Printed all double excitations greater than 0.080914 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.242374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2143703463 5.8333138571 2 0.2190058968 5.9594536018 3 0.2309426704 6.2842697358 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.236646086817487 @@ 1 2 -124.232010536355176 @@ 1 3 -124.220073762706747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2820 % Double Excitation Contribution (+/-): 3.4962 % / 3.2217 % ||T1||/||T2|| : 3.7263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.649850 | | 3 3 | 1 1 | 197 | | 0.649850 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | -0.053475 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | 0.052936 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.053475 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | 0.052936 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.104662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9311 Printed all single excitations greater than 0.193165 Printed all double excitations greater than 0.051838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9573 % Double Excitation Contribution (+/-): 2.0792 % / 4.9634 % ||T1||/||T2|| : 3.6331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.652489 | | 3 3 | 1 1 | 197 | | -0.652489 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | 0.055020 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.055020 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.112296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9328 Printed all single excitations greater than 0.192829 Printed all double excitations greater than 0.053076 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2958 % Double Excitation Contribution (+/-): 0.3580 % / 1.3462 % ||T1||/||T2|| : 7.5947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.681856 | | 1 1 | 2 3 | 112 | | 0.477106 | | 1 1 | 3 3 | 113 | | 0.517845 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.027288 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.027288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198289 Printed all double excitations greater than 0.026109 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= 0.230943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214542 5.837997 2 0.219210 5.965006 3 0.230991 6.285582 Converged root to diff. -0.000048 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.220025544616092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3304 % Double Excitation Contribution (+/-): 3.4627 % / 3.2069 % ||T1||/||T2|| : 3.7408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.649981 | | 3 3 | 1 1 | 197 | | 0.649981 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | -0.053326 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | 0.052788 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.053326 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | 0.052788 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.103812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9311 Printed all single excitations greater than 0.193215 Printed all double excitations greater than 0.051651 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0063 % Double Excitation Contribution (+/-): 2.0653 % / 4.9284 % ||T1||/||T2|| : 3.6467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.652695 | | 3 3 | 1 1 | 197 | | -0.652695 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | 0.054890 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.054890 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.111499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9330 Printed all single excitations greater than 0.192880 Printed all double excitations greater than 0.052891 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2985 % Double Excitation Contribution (+/-): 0.3570 % / 1.3444 % ||T1||/||T2|| : 7.6008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | 0.681827 | | 1 1 | 2 3 | 112 | | 0.477085 | | 1 1 | 3 3 | 113 | | 0.517811 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.027248 | | 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.027248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198291 Printed all double excitations greater than 0.026088 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= 0.219210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214727 5.843021 2 0.219425 5.970870 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= 0.219425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214730 5.843091 2 0.219428 5.970937 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.231588515587262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3791 % Double Excitation Contribution (+/-): 3.4291 % / 3.1918 % ||T1||/||T2|| : 3.7555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.650172 | | 3 3 | 1 1 | 197 | | 0.650172 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | -0.053165 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | 0.052632 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.053165 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | 0.052632 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.102983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9313 Printed all single excitations greater than 0.193266 Printed all double excitations greater than 0.051462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0561 % Double Excitation Contribution (+/-): 2.0516 % / 4.8923 % ||T1||/||T2|| : 3.6608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.652902 | | 3 3 | 1 1 | 197 | | -0.652902 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | 0.054738 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | -0.054738 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.110716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.192931 Printed all double excitations greater than 0.052702 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.214730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214797 5.844936 Converged root to diff. -0.000068 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.236218968898100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3973 % Double Excitation Contribution (+/-): 3.4171 % / 3.1857 % ||T1||/||T2|| : 3.7610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.650238 | | 3 3 | 1 1 | 197 | | 0.650238 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 3 1 3 | 166 113 | (+) 13808 | -0.053105 | | 2 1 2 1 | 1 3 1 3 | 166 113 | (-) 13808 | 0.052570 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (+) 19419 | -0.053105 | | 3 1 3 1 | 1 3 1 3 | 197 113 | (-) 19419 | 0.052570 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.102688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9313 Printed all single excitations greater than 0.193285 Printed all double excitations greater than 0.051392 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.364155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1951909769 5.3114166670 2 0.3037392983 8.2651667469 3 0.3407438426 9.2721116193 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.255825456236678 @@ 2 2 -124.147277134800063 @@ 2 3 -124.110272590505460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8885 % Double Excitation Contribution : 11.1115 % ||T1||/||T2|| : 2.8284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.222890 | | 2 1 | 1 3 | 63 | | 0.871388 | | 2 1 | 2 3 | 64 | | -0.241519 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.074866 | | 2 1 1 1 | 28 32 1 2 | 28 87 | 14132 | 0.066768 | | 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.091974 | | 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.071494 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.113534 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.080544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.188561 Printed all double excitations greater than 0.066668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6522 % Double Excitation Contribution : 18.3478 % ||T1||/||T2|| : 2.1096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | -0.648895 | | 1 2 | 2 1 | 95 | | -0.416201 | | 1 2 | 3 1 | 96 | | -0.410942 | | 2 1 | 1 2 | 32 | | -0.186665 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 20 3 3 | 66 130 | 21222 | 0.109275 | | 2 1 1 1 | 6 20 3 3 | 68 130 | 21224 | 0.110492 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.106958 | | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | 0.106582 | | 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | 0.094696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9241 Printed all single excitations greater than 0.180723 Printed all double excitations greater than 0.085669 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.0449 % Double Excitation Contribution : 27.9551 % ||T1||/||T2|| : 1.6054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.747902 | | 2 1 | 2 2 | 33 | | -0.181760 | | 2 1 | 1 3 | 63 | | 0.260679 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.178206 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.167186 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.192158 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.169647 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.211575 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.112568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9183 Printed all single excitations greater than 0.169759 Printed all double excitations greater than 0.105745 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= 0.340744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195344 5.315587 2 0.304002 8.272317 3 0.341300 9.287245 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= 0.341300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195340 5.315476 2 0.303995 8.272129 3 0.341287 9.286892 Converged root to diff. 0.000013 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.109729406079154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9818 % Double Excitation Contribution : 11.0182 % ||T1||/||T2|| : 2.8418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.222573 | | 2 1 | 1 3 | 63 | | 0.871958 | | 2 1 | 2 3 | 64 | | -0.241681 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.074004 | | 2 1 1 1 | 28 32 1 2 | 28 87 | 14132 | 0.066602 | | 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.091624 | | 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.071235 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.113178 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.079808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.188660 Printed all double excitations greater than 0.066387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.8744 % Double Excitation Contribution : 18.1256 % ||T1||/||T2|| : 2.1253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | -0.650014 | | 1 2 | 2 1 | 95 | | -0.417255 | | 1 2 | 3 1 | 96 | | -0.411526 | | 2 1 | 1 2 | 32 | | -0.184863 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 20 3 3 | 66 130 | 21222 | 0.108726 | | 2 1 1 1 | 6 20 3 3 | 68 130 | 21224 | 0.110036 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.104892 | | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | 0.105648 | | 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | 0.093617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9247 Printed all single excitations greater than 0.180969 Printed all double excitations greater than 0.085148 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.3953 % Double Excitation Contribution : 27.6047 % ||T1||/||T2|| : 1.6194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.750593 | | 2 1 | 2 2 | 33 | | -0.182415 | | 2 1 | 1 3 | 63 | | 0.260657 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.178434 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.167178 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.192493 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.166580 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.208600 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.110978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9193 Printed all single excitations greater than 0.170171 Printed all double excitations greater than 0.105080 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= 0.303995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195577 5.321934 2 0.304392 8.282933 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= 0.304392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195575 5.321859 2 0.304388 8.282810 Converged root to diff. 0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.146628765971755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1207 % Double Excitation Contribution : 10.8793 % ||T1||/||T2|| : 2.8621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.222009 | | 2 1 | 1 3 | 63 | | 0.872842 | | 2 1 | 2 3 | 64 | | -0.241895 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.072747 | | 2 1 1 1 | 28 32 1 2 | 28 87 | 14132 | 0.066363 | | 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.091106 | | 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.070840 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.112657 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.078713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.188807 Printed all double excitations greater than 0.065968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2045 % Double Excitation Contribution : 17.7955 % ||T1||/||T2|| : 2.1493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | -0.651608 | | 1 2 | 2 1 | 95 | | -0.419039 | | 1 2 | 3 1 | 96 | | -0.412312 | | 2 1 | 1 2 | 32 | | -0.182097 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 20 3 3 | 66 130 | 21222 | 0.107859 | | 2 1 1 1 | 6 20 3 3 | 68 130 | 21224 | 0.109321 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.101785 | | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | 0.104225 | | 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | 0.092005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9255 Printed all single excitations greater than 0.181333 Printed all double excitations greater than 0.084369 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.195575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196207 5.339067 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.196207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196204 5.338969 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.254812911523871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4729 % Double Excitation Contribution : 10.5271 % ||T1||/||T2|| : 2.9154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.220736 | | 2 1 | 1 3 | 63 | | 0.875037 | | 2 1 | 2 3 | 64 | | -0.242441 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.069450 | | 2 1 1 1 | 28 32 1 2 | 28 87 | 14132 | 0.065724 | | 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.089739 | | 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.069812 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.111270 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.075825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.189180 Printed all double excitations greater than 0.064891 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.305692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1194445289 3.2502509683 2 0.2807624774 7.6399356437 3 0.2955412614 8.0420868150 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.331571904222869 @@ 2 2 -124.170253955767947 @@ 2 3 -124.155475171703600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7839 % Double Excitation Contribution (+/-): 0.2184 % / 0.9977 % ||T1||/||T2|| : 9.0127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.916903 | | 2 1 | 2 3 | 64 | | -0.330736 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.023165 | | 2 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.025116 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.027034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.022056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3510 % Double Excitation Contribution (+/-): 1.3865 % / 6.2625 % ||T1||/||T2|| : 3.4747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | -0.256258 | | 2 1 | 1 2 | 32 | | 0.828905 | | 2 1 | 2 2 | 33 | | -0.271955 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.073360 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.056359 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.077125 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.074553 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.090954 | | 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.064643 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.056045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9286 Printed all single excitations greater than 0.192199 Printed all double excitations greater than 0.055314 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4302 % Double Excitation Contribution (+/-): 0.9817 % / 4.5881 % ||T1||/||T2|| : 4.1175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.666460 | | 1 2 | 2 1 | 95 | | 0.432369 | | 1 2 | 3 1 | 96 | | 0.432717 | | 2 1 | 1 2 | 32 | | 0.300085 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 20 3 3 | 68 130 | (-) 21224 | 0.049317 | | 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | 0.051911 | | 4 1 3 1 | 4 20 1 3 | 152 130 | (-) 21308 | 0.047467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.194350 Printed all double excitations greater than 0.047201 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= 0.295541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119459 3.250647 2 0.280945 7.644889 3 0.295638 8.044707 Converged root to diff. -0.000096 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.155378893053481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7875 % Double Excitation Contribution (+/-): 0.2174 % / 0.9950 % ||T1||/||T2|| : 9.0265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.916902 | | 2 1 | 2 3 | 64 | | -0.330750 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.023074 | | 2 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.025085 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.026949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198784 Printed all double excitations greater than 0.022022 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4261 % Double Excitation Contribution (+/-): 1.3675 % / 6.2064 % ||T1||/||T2|| : 3.4933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | -0.258595 | | 2 1 | 1 2 | 32 | | 0.828078 | | 2 1 | 2 2 | 33 | | -0.271727 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.073071 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.056181 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.076896 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.073577 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.089947 | | 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.064407 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.055491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9282 Printed all single excitations greater than 0.192277 Printed all double excitations greater than 0.055042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4569 % Double Excitation Contribution (+/-): 0.9746 % / 4.5686 % ||T1||/||T2|| : 4.1280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.665709 | | 1 2 | 2 1 | 95 | | 0.431997 | | 1 2 | 3 1 | 96 | | 0.432104 | | 2 1 | 1 2 | 32 | | 0.303173 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 20 3 3 | 68 130 | (-) 21224 | 0.049148 | | 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | 0.051646 | | 4 1 3 1 | 4 20 1 3 | 152 130 | (-) 21308 | 0.047173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.194378 Printed all double excitations greater than 0.047088 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= 0.280945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119481 3.251246 2 0.281174 7.651123 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= 0.281174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119481 3.251252 2 0.281174 7.651144 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.169842043789387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7939 % Double Excitation Contribution (+/-): 0.2158 % / 0.9903 % ||T1||/||T2|| : 9.0505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.916894 | | 2 1 | 2 3 | 64 | | -0.330804 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.022935 | | 2 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.025049 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.026777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5323 % Double Excitation Contribution (+/-): 1.3369 % / 6.1308 % ||T1||/||T2|| : 3.5201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | -0.261580 | | 2 1 | 1 2 | 32 | | 0.827111 | | 2 1 | 2 2 | 33 | | -0.271420 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.072948 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.056113 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.076788 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.071992 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.088331 | | 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.064130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9261 Printed all single excitations greater than 0.192387 Printed all double excitations greater than 0.054654 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119698 3.257157 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119698 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119699 3.257162 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.331317920598494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8508 % Double Excitation Contribution (+/-): 0.2018 % / 0.9474 % ||T1||/||T2|| : 9.2745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.916805 | | 2 1 | 2 3 | 64 | | -0.331315 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.021719 | | 2 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.024670 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.025050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198847 Printed all double excitations greater than 0.021440 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.364155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1951909769 5.3114166670 2 0.3037392983 8.2651667469 3 0.3407438426 9.2721116193 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.255825456236693 @@ 3 2 -124.147277134800049 @@ 3 3 -124.110272590505488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8885 % Double Excitation Contribution : 11.1115 % ||T1||/||T2|| : 2.8284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.222890 | | 3 1 | 1 3 | 63 | | 0.871388 | | 3 1 | 2 3 | 64 | | -0.241519 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.080544 | | 3 1 1 1 | 28 32 1 2 | 28 87 | 14132 | 0.066768 | | 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.091974 | | 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.071494 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.113534 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.074866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.188561 Printed all double excitations greater than 0.066668 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6522 % Double Excitation Contribution : 18.3478 % ||T1||/||T2|| : 2.1096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | -0.648895 | | 1 3 | 2 1 | 111 | | -0.416201 | | 1 3 | 3 1 | 112 | | -0.410942 | | 3 1 | 1 2 | 32 | | -0.186665 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.106958 | | 3 1 1 1 | 28 42 3 3 | 90 152 | 24854 | 0.109275 | | 3 1 1 1 | 30 42 3 3 | 92 152 | 24856 | 0.110492 | | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | 0.106582 | | 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | 0.094696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9241 Printed all single excitations greater than 0.180723 Printed all double excitations greater than 0.085669 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.0449 % Double Excitation Contribution : 27.9551 % ||T1||/||T2|| : 1.6054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.747902 | | 3 1 | 2 2 | 33 | | -0.181760 | | 3 1 | 1 3 | 63 | | 0.260679 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.178206 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.167186 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.192158 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.211575 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.169647 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.112568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9183 Printed all single excitations greater than 0.169759 Printed all double excitations greater than 0.105745 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= 0.340744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195344 5.315587 2 0.304002 8.272317 3 0.341300 9.287245 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= 0.341300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195340 5.315476 2 0.303995 8.272129 3 0.341287 9.286892 Converged root to diff. 0.000013 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.109729406079168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9818 % Double Excitation Contribution : 11.0182 % ||T1||/||T2|| : 2.8418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.222573 | | 3 1 | 1 3 | 63 | | 0.871958 | | 3 1 | 2 3 | 64 | | -0.241681 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.079808 | | 3 1 1 1 | 28 32 1 2 | 28 87 | 14132 | 0.066602 | | 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.091624 | | 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.071235 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.113178 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.074004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.188660 Printed all double excitations greater than 0.066387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.8744 % Double Excitation Contribution : 18.1256 % ||T1||/||T2|| : 2.1253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | -0.650014 | | 1 3 | 2 1 | 111 | | -0.417255 | | 1 3 | 3 1 | 112 | | -0.411526 | | 3 1 | 1 2 | 32 | | -0.184863 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.104892 | | 3 1 1 1 | 28 42 3 3 | 90 152 | 24854 | 0.108726 | | 3 1 1 1 | 30 42 3 3 | 92 152 | 24856 | 0.110036 | | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | 0.105648 | | 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | 0.093617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9247 Printed all single excitations greater than 0.180969 Printed all double excitations greater than 0.085148 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.3953 % Double Excitation Contribution : 27.6047 % ||T1||/||T2|| : 1.6194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.750593 | | 3 1 | 2 2 | 33 | | -0.182415 | | 3 1 | 1 3 | 63 | | 0.260657 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.178434 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.167178 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.192493 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.208600 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.166580 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.110978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9193 Printed all single excitations greater than 0.170171 Printed all double excitations greater than 0.105080 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= 0.303995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195577 5.321934 2 0.304392 8.282933 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= 0.304392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195575 5.321859 2 0.304388 8.282810 Converged root to diff. 0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.146628765971755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1207 % Double Excitation Contribution : 10.8793 % ||T1||/||T2|| : 2.8621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.222009 | | 3 1 | 1 3 | 63 | | 0.872842 | | 3 1 | 2 3 | 64 | | -0.241895 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.078713 | | 3 1 1 1 | 28 32 1 2 | 28 87 | 14132 | 0.066363 | | 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.091106 | | 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.070840 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.112657 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.072747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.188807 Printed all double excitations greater than 0.065968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2045 % Double Excitation Contribution : 17.7955 % ||T1||/||T2|| : 2.1493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | -0.651608 | | 1 3 | 2 1 | 111 | | -0.419039 | | 1 3 | 3 1 | 112 | | -0.412312 | | 3 1 | 1 2 | 32 | | -0.182097 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.101785 | | 3 1 1 1 | 28 42 3 3 | 90 152 | 24854 | 0.107859 | | 3 1 1 1 | 30 42 3 3 | 92 152 | 24856 | 0.109321 | | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | 0.104225 | | 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | 0.092005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9255 Printed all single excitations greater than 0.181333 Printed all double excitations greater than 0.084369 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.195575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196207 5.339067 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.196207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196204 5.338969 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.254812911523885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4729 % Double Excitation Contribution : 10.5271 % ||T1||/||T2|| : 2.9154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.220736 | | 3 1 | 1 3 | 63 | | 0.875037 | | 3 1 | 2 3 | 64 | | -0.242441 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.075825 | | 3 1 1 1 | 28 32 1 2 | 28 87 | 14132 | 0.065724 | | 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.089739 | | 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.069812 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.111270 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.069450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.189180 Printed all double excitations greater than 0.064891 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.305692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1194445289 3.2502509683 2 0.2807624774 7.6399356437 3 0.2955412614 8.0420868150 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.331571904222884 @@ 3 2 -124.170253955767961 @@ 3 3 -124.155475171703600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7839 % Double Excitation Contribution (+/-): 0.2184 % / 0.9977 % ||T1||/||T2|| : 9.0127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.916903 | | 3 1 | 2 3 | 64 | | -0.330736 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.025116 | | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.027034 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.023165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.022056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3510 % Double Excitation Contribution (+/-): 1.3865 % / 6.2625 % ||T1||/||T2|| : 3.4747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | -0.256258 | | 3 1 | 1 2 | 32 | | 0.828905 | | 3 1 | 2 2 | 33 | | -0.271955 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.073360 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.056359 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.077125 | | 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.064643 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.090954 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.074553 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.056045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9286 Printed all single excitations greater than 0.192199 Printed all double excitations greater than 0.055314 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4302 % Double Excitation Contribution (+/-): 0.9817 % / 4.5881 % ||T1||/||T2|| : 4.1175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.666460 | | 1 3 | 2 1 | 111 | | 0.432369 | | 1 3 | 3 1 | 112 | | 0.432717 | | 3 1 | 1 2 | 32 | | 0.300085 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 42 3 3 | 92 152 | (-) 24856 | 0.049317 | | 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | 0.051911 | | 1 1 3 1 | 36 42 1 3 | 145 152 | (-) 24909 | 0.047467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.194350 Printed all double excitations greater than 0.047201 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= 0.295541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119459 3.250647 2 0.280945 7.644889 3 0.295638 8.044707 Converged root to diff. -0.000096 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.155378893053467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7875 % Double Excitation Contribution (+/-): 0.2174 % / 0.9950 % ||T1||/||T2|| : 9.0265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.916902 | | 3 1 | 2 3 | 64 | | -0.330750 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.025085 | | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.026949 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.023074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198784 Printed all double excitations greater than 0.022022 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4261 % Double Excitation Contribution (+/-): 1.3675 % / 6.2064 % ||T1||/||T2|| : 3.4933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | -0.258595 | | 3 1 | 1 2 | 32 | | 0.828078 | | 3 1 | 2 2 | 33 | | -0.271727 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.073071 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.056181 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.076896 | | 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.064407 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.089947 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.073577 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.055491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9282 Printed all single excitations greater than 0.192277 Printed all double excitations greater than 0.055042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4569 % Double Excitation Contribution (+/-): 0.9746 % / 4.5686 % ||T1||/||T2|| : 4.1280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.665709 | | 1 3 | 2 1 | 111 | | 0.431997 | | 1 3 | 3 1 | 112 | | 0.432104 | | 3 1 | 1 2 | 32 | | 0.303173 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 30 42 3 3 | 92 152 | (-) 24856 | 0.049148 | | 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | 0.051646 | | 1 1 3 1 | 36 42 1 3 | 145 152 | (-) 24909 | 0.047173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.194378 Printed all double excitations greater than 0.047088 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= 0.280945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119481 3.251246 2 0.281174 7.651123 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= 0.281174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119481 3.251252 2 0.281174 7.651144 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.169842043789401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7939 % Double Excitation Contribution (+/-): 0.2158 % / 0.9903 % ||T1||/||T2|| : 9.0505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.916894 | | 3 1 | 2 3 | 64 | | -0.330804 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.025049 | | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.026777 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.022935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.021965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5323 % Double Excitation Contribution (+/-): 1.3369 % / 6.1308 % ||T1||/||T2|| : 3.5201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | -0.261580 | | 3 1 | 1 2 | 32 | | 0.827111 | | 3 1 | 2 2 | 33 | | -0.271420 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.072948 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.056113 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.076788 | | 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | 0.064130 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.088331 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.071992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9261 Printed all single excitations greater than 0.192387 Printed all double excitations greater than 0.054654 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119698 3.257157 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119698 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119699 3.257162 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.331317920598508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8508 % Double Excitation Contribution (+/-): 0.2018 % / 0.9474 % ||T1||/||T2|| : 9.2745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.916805 | | 3 1 | 2 3 | 64 | | -0.331315 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.024670 | | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.025050 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.021719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198847 Printed all double excitations greater than 0.021440 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.414374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2151768990 5.8552612723 2 0.2178816984 5.9288626068 3 0.3615512275 9.8383093636 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.235839534127422 @@ 4 2 -124.233134734770502 @@ 4 3 -124.089465205627221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.0914 % Double Excitation Contribution : 20.9086 % ||T1||/||T2|| : 1.9449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.601593 | | 3 2 | 1 1 | 49 | | 0.601593 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.106623 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.106623 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.126815 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.123622 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.123622 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.126815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8996 Printed all single excitations greater than 0.177867 Printed all double excitations greater than 0.091452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.8412 % Double Excitation Contribution : 20.1588 % ||T1||/||T2|| : 1.9901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.604631 | | 3 2 | 1 1 | 49 | | -0.604631 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.106976 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.106976 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.122977 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.122977 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.122977 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.122977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9025 Printed all single excitations greater than 0.178708 Printed all double excitations greater than 0.089797 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7182 % Double Excitation Contribution : 93.2818 % ||T1||/||T2|| : 0.2684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.229863 | | 4 1 | 2 3 | 34 | | 0.091484 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.852455 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.264059 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.264059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.051839 Printed all double excitations greater than 0.193165 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= 0.361551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216671 5.895923 2 0.219303 5.967542 3 0.363409 9.888874 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= 0.363409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216620 5.894543 2 0.219256 5.966253 3 0.363346 9.887143 Converged root to diff. 0.000064 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.087670591732973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.7719 % Double Excitation Contribution : 20.2281 % ||T1||/||T2|| : 1.9859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.604360 | | 3 2 | 1 1 | 49 | | 0.604360 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.105186 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.105186 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.123412 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.119984 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.119984 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.123412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9010 Printed all single excitations greater than 0.178630 Printed all double excitations greater than 0.089951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.5366 % Double Excitation Contribution : 19.4634 % ||T1||/||T2|| : 2.0342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.607446 | | 3 2 | 1 1 | 49 | | -0.607446 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.105586 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.105586 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.119172 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.119172 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.119172 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.119172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9039 Printed all single excitations greater than 0.179484 Printed all double excitations greater than 0.088235 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.8607 % Double Excitation Contribution : 93.1393 % ||T1||/||T2|| : 0.2714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.232478 | | 4 1 | 2 3 | 34 | | 0.092059 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.851244 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.264208 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.264208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.052386 Printed all double excitations greater than 0.193017 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= 0.219256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220083 5.988759 2 0.222555 6.056037 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= 0.222555 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220014 5.986874 2 0.222488 6.054201 Converged root to diff. 0.000067 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.228528645817008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3239 % Double Excitation Contribution : 18.6761 % ||T1||/||T2|| : 2.0867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.610649 | | 3 2 | 1 1 | 49 | | 0.610649 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.101687 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.101687 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.115500 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.111561 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.111561 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.115500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9045 Printed all single excitations greater than 0.180360 Printed all double excitations greater than 0.086432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1147 % Double Excitation Contribution : 17.8853 % ||T1||/||T2|| : 2.1427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.613800 | | 3 2 | 1 1 | 49 | | -0.613800 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.102166 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.102166 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.110388 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.110388 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.110388 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.110388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9073 Printed all single excitations greater than 0.181234 Printed all double excitations greater than 0.084582 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.220014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220065 5.988274 Converged root to diff. -0.000051 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.230951411300353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3471 % Double Excitation Contribution : 18.6529 % ||T1||/||T2|| : 2.0883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.610738 | | 3 2 | 1 1 | 49 | | 0.610738 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.101637 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.101637 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.115370 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.111426 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.111426 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.115370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9045 Printed all single excitations greater than 0.180385 Printed all double excitations greater than 0.086378 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.393164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2157782637 5.8716252370 2 0.2172502430 5.9116798321 3 0.3181030221 8.6560235529 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.235238169471103 @@ 4 2 -124.233766190141452 @@ 4 3 -124.132913411038288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1708 % Double Excitation Contribution (+/-): 2.2864 % / 5.5428 % ||T1||/||T2|| : 3.4311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.649253 | | 3 2 | 1 1 | 49 | | 0.649253 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.057347 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.057347 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.064008 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.060407 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.060407 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.064008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9301 Printed all single excitations greater than 0.192011 Printed all double excitations greater than 0.055961 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6901 % Double Excitation Contribution (+/-): 2.3501 % / 5.9597 % ||T1||/||T2|| : 3.3217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.648010 | | 3 2 | 1 1 | 49 | | -0.648010 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.057673 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.057673 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.066795 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.061494 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.061494 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.066795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9290 Printed all single excitations greater than 0.191510 Printed all double excitations greater than 0.057654 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8130 % Double Excitation Contribution (+/-): 11.5248 % / 85.6622 % ||T1||/||T2|| : 0.1701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.114069 | | 3 2 | 1 1 | 49 | | -0.114069 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | -0.294419 | | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.796958 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.271521 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.271521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.033544 Printed all double excitations greater than 0.197167 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= 0.318103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217486 5.918103 2 0.219128 5.962771 3 0.321557 8.749999 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= 0.321557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217415 5.916150 2 0.219047 5.960573 3 0.321405 8.745868 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= 0.321405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217413 5.916101 2 0.219045 5.960526 3 0.321411 8.746051 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.129604965792694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5773 % Double Excitation Contribution (+/-): 2.1789 % / 5.2438 % ||T1||/||T2|| : 3.5316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.650937 | | 3 2 | 1 1 | 49 | | 0.650937 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.056206 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.056206 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.061020 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.057164 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.057164 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.061020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9315 Printed all single excitations greater than 0.192434 Printed all double excitations greater than 0.054489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1103 % Double Excitation Contribution (+/-): 2.2372 % / 5.6524 % ||T1||/||T2|| : 3.4168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.649759 | | 3 2 | 1 1 | 49 | | -0.649759 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.056495 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.056495 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.064064 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.058336 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.058336 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.064064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9305 Printed all single excitations greater than 0.191948 Printed all double excitations greater than 0.056177 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8777 % Double Excitation Contribution (+/-): 11.2623 % / 85.8600 % ||T1||/||T2|| : 0.1721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.115468 | | 3 2 | 1 1 | 49 | | -0.115468 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | -0.290840 | | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.798399 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.272323 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.272323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.033927 Printed all double excitations greater than 0.197101 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= 0.219045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219438 5.971203 2 0.221275 6.021204 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= 0.221275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219389 5.969866 2 0.221222 6.019746 Converged root to diff. 0.000054 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.229794828254910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0487 % Double Excitation Contribution (+/-): 2.0531 % / 4.8982 % ||T1||/||T2|| : 3.6587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.652881 | | 3 2 | 1 1 | 49 | | 0.652881 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.054763 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.054763 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.057494 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.053356 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.053356 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.057494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.192923 Printed all double excitations greater than 0.052731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5989 % Double Excitation Contribution (+/-): 2.1048 % / 5.2963 % ||T1||/||T2|| : 3.5372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.651799 | | 3 2 | 1 1 | 49 | | -0.651799 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.055015 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.055015 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.060814 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.054629 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.054629 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.060814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9323 Printed all single excitations greater than 0.192457 Printed all double excitations greater than 0.054410 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219432 5.971051 Converged root to diff. -0.000044 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.231584339316925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0547 % Double Excitation Contribution (+/-): 2.0515 % / 4.8937 % ||T1||/||T2|| : 3.6604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.652902 | | 3 2 | 1 1 | 49 | | 0.652902 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.054743 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.054743 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.057451 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.053319 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.053319 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.057451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.192930 Printed all double excitations greater than 0.052708 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0552296561 Total MP2 energy: -124.4230401743 Total CC2 energy: -124.4357041155 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2037883 | 5.54536 | 44726.360 | 86.98 | | ^1A1 | 2 | 0.2039589 | 5.55000 | 44763.806 | 89.52 | | ^1A1 | 3 | 0.3241350 | 8.82016 | 71139.399 | 94.01 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1991310 | 5.41863 | 43704.207 | 95.96 | | ^3A1 | 2 | 0.2033210 | 5.53264 | 44623.790 | 95.71 | | ^3A1 | 3 | 0.2305234 | 6.27286 | 50594.042 | 99.06 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1917280 | 5.21719 | 42079.438 | 93.17 | | ^1B1 | 2 | 0.3078347 | 8.37661 | 67561.916 | 90.64 | | ^1B1 | 3 | 0.3590352 | 9.76985 | 78799.127 | 92.52 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1090175 | 2.96652 | 23926.580 | 99.30 | | ^3B1 | 2 | 0.2861424 | 7.78633 | 62801.005 | 97.03 | | ^3B1 | 3 | 0.2975456 | 8.09663 | 65303.711 | 96.90 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1917280 | 5.21719 | 42079.438 | 93.17 | | ^1B2 | 2 | 0.3078347 | 8.37661 | 67561.916 | 90.64 | | ^1B2 | 3 | 0.3590352 | 9.76985 | 78799.127 | 92.52 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1090175 | 2.96652 | 23926.580 | 99.30 | | ^3B2 | 2 | 0.2861424 | 7.78633 | 62801.005 | 97.03 | | ^3B2 | 3 | 0.2975456 | 8.09663 | 65303.711 | 96.90 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2039590 | 5.55001 | 44763.835 | 87.52 | | ^1A2 | 2 | 0.2058388 | 5.60116 | 45176.400 | 88.21 | | ^1A2 | 3 | 0.4457580 | 12.12969 | 97832.575 | 88.25 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2033244 | 5.53274 | 44624.551 | 95.71 | | ^3A2 | 2 | 0.2056059 | 5.59482 | 45125.289 | 95.45 | | ^3A2 | 3 | 0.4463488 | 12.14577 | 97962.238 | 95.28 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2319158247 2 ^1A1 -124.2317452084 3 ^1A1 -124.1115691607 1 ^3A1 -124.2365730957 2 ^3A1 -124.2323831649 3 ^3A1 -124.2051806940 1 ^1B1 -124.2439760879 2 ^1B1 -124.1278693713 3 ^1B1 -124.0766688709 1 ^3B1 -124.3266865958 2 ^3B1 -124.1495616807 3 ^3B1 -124.1381585114 1 ^1B2 -124.2439760879 2 ^1B2 -124.1278693713 3 ^1B2 -124.0766688709 1 ^3B2 -124.3266865958 2 ^3B2 -124.1495616807 3 ^3B2 -124.1381585114 1 ^1A2 -124.2317450757 2 ^1A2 -124.2298652909 3 ^1A2 -123.9899460991 1 ^3A2 -124.2323796977 2 ^3A2 -124.2300981684 3 ^3A2 -123.9893553142 Total SCF energy: -124.0552296561 Total RSTAR energy: -124.4357041155 Total CCSD energy: -124.4308016506 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2460551 | 6.69550 | 54002.848 | 92.01 | | ^1A1 | 2 | 0.2609008 | 7.09947 | 57261.117 | 92.18 | | ^1A1 | 3 | 0.3403349 | 9.26098 | 74694.871 | 91.81 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2308619 | 6.28207 | 50668.337 | 98.63 | | ^3A1 | 2 | 0.2363121 | 6.43038 | 51864.518 | 97.79 | | ^3A1 | 3 | 0.2423738 | 6.59533 | 53194.892 | 97.17 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2005095 | 5.45614 | 44006.750 | 92.84 | | ^1B1 | 2 | 0.3151227 | 8.57492 | 69161.435 | 91.17 | | ^1B1 | 3 | 0.3641555 | 9.90917 | 79922.892 | 87.25 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1177886 | 3.20519 | 25851.608 | 99.25 | | ^3B1 | 2 | 0.2943833 | 8.01058 | 64609.664 | 97.40 | | ^3B1 | 3 | 0.3056923 | 8.31831 | 67091.699 | 97.14 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2005095 | 5.45614 | 44006.750 | 92.84 | | ^1B2 | 2 | 0.3151227 | 8.57492 | 69161.435 | 91.17 | | ^1B2 | 3 | 0.3641555 | 9.90917 | 79922.892 | 87.25 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1177886 | 3.20519 | 25851.608 | 99.25 | | ^3B2 | 2 | 0.2943833 | 8.01058 | 64609.664 | 97.40 | | ^3B2 | 3 | 0.3056923 | 8.31831 | 67091.699 | 97.14 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2460558 | 6.69552 | 54003.005 | 91.32 | | ^1A2 | 2 | 0.2479592 | 6.74731 | 54420.745 | 92.19 | | ^1A2 | 3 | 0.4143744 | 11.27570 | 90944.662 | 12.46 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2423723 | 6.59529 | 53194.581 | 97.17 | | ^3A2 | 2 | 0.2460148 | 6.69440 | 53994.007 | 96.87 | | ^3A2 | 3 | 0.3931635 | 10.69852 | 86289.415 | 3.77 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1847465677 2 ^1A1 -124.1699008015 3 ^1A1 -124.0904667723 1 ^3A1 -124.1999397180 2 ^3A1 -124.1944895157 3 ^3A1 -124.1884278859 1 ^1B1 -124.2302921407 2 ^1B1 -124.1156789623 3 ^1B1 -124.0666461590 1 ^3B1 -124.3130130573 2 ^3B1 -124.1364183581 3 ^3B1 -124.1251093748 1 ^1B2 -124.2302921407 2 ^1B2 -124.1156789623 3 ^1B2 -124.0666461590 1 ^3B2 -124.3130130573 2 ^3B2 -124.1364183581 3 ^3B2 -124.1251093748 1 ^1A2 -124.1847458543 2 ^1A2 -124.1828424881 3 ^1A2 -124.0164272782 1 ^3A2 -124.1884293039 2 ^3A2 -124.1847868528 3 ^3A2 -124.0376381457 Total SCF energy: -124.0552296561 Total RSTAR energy: -124.4308016506 Total CC3 energy: -124.4510164331 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2200646 | 5.98826 | 48298.599 | 83.63 | | ^1A1 | 2 | 0.2245916 | 6.11145 | 49292.157 | 79.90 | | ^1A1 | 3 | 0.3296004 | 8.96888 | 72338.929 | 87.86 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2147975 | 5.84494 | 47142.594 | 93.40 | | ^3A1 | 2 | 0.2194279 | 5.97094 | 48158.861 | 93.06 | | ^3A1 | 3 | 0.2309909 | 6.28558 | 50696.640 | 98.30 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1962035 | 5.33897 | 43061.695 | 89.47 | | ^1B1 | 2 | 0.3043877 | 8.28281 | 66805.370 | 82.20 | | ^1B1 | 3 | 0.3412870 | 9.28689 | 74903.844 | 72.40 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1196985 | 3.25716 | 26270.787 | 98.85 | | ^3B1 | 2 | 0.2811744 | 7.65114 | 61710.645 | 92.53 | | ^3B1 | 3 | 0.2956375 | 8.04471 | 64884.940 | 94.46 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1962035 | 5.33897 | 43061.695 | 89.47 | | ^1B2 | 2 | 0.3043877 | 8.28281 | 66805.370 | 82.20 | | ^1B2 | 3 | 0.3412870 | 9.28689 | 74903.844 | 72.40 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1196985 | 3.25716 | 26270.787 | 98.85 | | ^3B2 | 2 | 0.2811744 | 7.65114 | 61710.645 | 92.53 | | ^3B2 | 3 | 0.2956375 | 8.04471 | 64884.940 | 94.46 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2200650 | 5.98827 | 48298.689 | 81.35 | | ^1A2 | 2 | 0.2224878 | 6.05420 | 48830.425 | 82.11 | | ^1A2 | 3 | 0.3633458 | 9.88714 | 79745.194 | 6.86 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2194321 | 5.97105 | 48159.777 | 93.05 | | ^3A2 | 2 | 0.2212216 | 6.01975 | 48552.530 | 92.60 | | ^3A2 | 3 | 0.3214115 | 8.74605 | 70541.663 | 2.88 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2309518225 2 ^1A1 -124.2264248376 3 ^1A1 -124.1214160175 1 ^3A1 -124.2362189689 2 ^3A1 -124.2315885156 3 ^3A1 -124.2200255446 1 ^1B1 -124.2548129115 2 ^1B1 -124.1466287660 3 ^1B1 -124.1097294061 1 ^3B1 -124.3313179206 2 ^3B1 -124.1698420438 3 ^3B1 -124.1553788931 1 ^1B2 -124.2548129115 2 ^1B2 -124.1466287660 3 ^1B2 -124.1097294061 1 ^3B2 -124.3313179206 2 ^3B2 -124.1698420438 3 ^3B2 -124.1553788931 1 ^1A2 -124.2309514113 2 ^1A2 -124.2285286458 3 ^1A2 -124.0876705917 1 ^3A2 -124.2315843393 2 ^3A2 -124.2297948283 3 ^3A2 -124.1296049658 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 58329.604 14639.775 Date and time (Linux) : Wed Jan 22 17:47:55 2020 Host name : nazare089.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 16 hours 12 minutes 17 seconds Total wall time used in DALTON: 4 hours 4 minutes 3 seconds Date and time (Linux) : Wed Jan 22 17:47:55 2020 Host name : nazare089.cluster