************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 11:42:55 2020 Host name : nazare053.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.500 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.55032385 Isotope 1 5 : 0.00000000 0.00000000 -0.94967615 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- B 1 5.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 14.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.9496761465 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5503238535 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 0.793766 0.000000 Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 0.793766 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 4.391663 0.000000 1.000000 0.000000 IC 4.391663 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 115076.92 MHz ( 3.838553 cm-1) @ Nuclear repulsion energy : 30.000000000000 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 0.20453395 0.51987341 1.73411103 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.31 seconds Total CPU time used in HERMIT: 4.63 seconds Total wall time used in HERMIT: 1.17 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.390174 -7.796950 -1.794735 -0.756209 -0.336197 -0.110835 Huckel EWMO eigenvalues for symmetry : 2 -0.829526 -0.210374 Huckel EWMO eigenvalues for symmetry : 3 -0.829526 -0.210374 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 11:42:57 2020 Host name : nazare053.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 -122.813956616 4.47D+00 -1.23D+02 5 1 1 0 Virial theorem: -V/T = 1.979495 @ MULPOP B -0.49; F 0.49; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -123.389608646 1.28D+00 -5.76D-01 5 1 1 0 Virial theorem: -V/T = 1.951830 @ MULPOP B -0.20; F 0.20; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -123.434390116 2.88D-01 -4.48D-02 5 1 1 0 Virial theorem: -V/T = 1.968233 @ MULPOP B -0.22; F 0.22; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -123.439158627 8.31D-02 -4.77D-03 5 1 1 0 Virial theorem: -V/T = 1.965309 @ MULPOP B -0.13; F 0.13; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -123.439712017 1.77D-02 -5.53D-04 5 1 1 0 Virial theorem: -V/T = 1.965947 @ MULPOP B -0.11; F 0.11; ----------------------------------------------------------------------------- @ 6 -123.439768156 3.59D-03 -5.61D-05 5 1 1 0 Virial theorem: -V/T = 1.965890 @ MULPOP B -0.10; F 0.10; ----------------------------------------------------------------------------- @ 7 -123.439770627 5.74D-04 -2.47D-06 5 1 1 0 Virial theorem: -V/T = 1.965909 @ MULPOP B -0.10; F 0.10; ----------------------------------------------------------------------------- @ 8 -123.439770679 7.67D-05 -5.13D-08 5 1 1 0 Virial theorem: -V/T = 1.965906 @ MULPOP B -0.10; F 0.10; ----------------------------------------------------------------------------- @ 9 -123.439770679 9.32D-06 -7.47D-10 5 1 1 0 Virial theorem: -V/T = 1.965906 @ MULPOP B -0.10; F 0.10; ----------------------------------------------------------------------------- @ 10 -123.439770679 1.09D-06 -8.38D-12 5 1 1 0 Virial theorem: -V/T = 1.965906 @ MULPOP B -0.10; F 0.10; ----------------------------------------------------------------------------- @ 11 -123.439770679 3.33D-07 -9.66D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -123.439770679340 3.33D-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 -26.46097120 -7.65108581 -1.94654937 -1.00335949 -0.35541338 0.10178412 0.16905156 0.35114580 0.37771496 0.46221448 0.57229056 0.64381479 0.94643192 1.04263795 1.20178477 1.22278195 1.31785153 1.40366032 1.61480617 2.03976836 2.10112027 2.41479708 2.44509052 2.74487240 2.84925486 2 B1 -0.99796508 0.11254072 0.31171153 0.43862821 0.64277669 0.82845313 1.22979728 1.25527690 1.46231714 1.61975653 2.12638174 2.62086542 3.32311005 3.35079033 3.86820828 3.94581362 4.04680823 4.66550884 5.12815234 5.20775377 5.88041369 3 B2 -0.99796508 0.11254072 0.31171153 0.43862821 0.64277669 0.82845313 1.22979728 1.25527690 1.46231714 1.61975653 2.12638174 2.62086542 3.32311005 3.35079033 3.86820828 3.94581362 4.04680823 4.66550884 5.12815234 5.20775377 5.88041369 4 A2 0.37771496 1.04263795 1.20178477 2.10112027 2.41479708 3.42150261 3.71707506 4.04032790 5.05041295 5.59410167 6.86421805 11.79176923 12.56883555 15.03819053 16.16632199 31.53465149 E(LUMO) : 0.10178412 au (symmetry 1) - E(HOMO) : -0.35541338 au (symmetry 1) ------------------------------------------ gap : 0.45719750 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.487 0.930 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -123.439770679340 @ Nuclear repulsion: 30.000000000000 @ Electronic energy: -153.439770679340 @ Final gradient norm: 0.000000332931 Date and time (Linux) : Wed Jan 22 11:42:58 2020 Host name : nazare053.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 0.0002 0.9936 -0.0589 0.0266 0.0005 -0.1133 0.0977 2 B :s 0.0009 0.0155 0.5886 -0.5393 -0.6567 -0.6390 0.6877 3 B :s -0.0044 -0.0485 -0.1747 -0.0356 0.1198 -3.5952 3.5683 4 B :s 0.0004 -0.0005 -0.3517 0.3699 -0.1065 3.2526 -6.3185 5 B :s -0.0003 -0.0050 -0.1713 0.1851 -0.3753 6.1510 -6.0872 6 B :pz 0.0009 0.1089 0.7321 -0.8039 0.6822 0.2156 -0.1821 7 B :pz -0.0032 -0.0913 -0.2557 0.1088 -0.0595 0.2392 0.2246 8 B :pz -0.0004 -0.0497 -0.3606 0.3862 -0.1488 -2.1440 -3.0894 9 B :pz -0.0002 -0.0278 -0.1849 0.2091 -0.1003 1.0327 1.5063 10 B :dxx 0.0001 -0.0008 -0.0059 0.0086 -0.0087 0.1501 -0.1499 11 B :dyy 0.0001 -0.0008 -0.0059 0.0086 -0.0087 0.1501 -0.1499 12 B :dzz -0.0001 0.0053 0.0238 -0.0320 0.0046 0.1336 -0.1572 13 B :dxx 0.0000 -0.0025 0.0044 -0.0133 0.0317 -1.1355 1.4021 14 B :dyy 0.0000 -0.0025 0.0044 -0.0133 0.0317 -1.1355 1.4021 15 B :dzz 0.0002 -0.0181 0.0058 -0.0215 0.0550 -1.1101 1.2606 16 B :dxx -0.0000 -0.0003 0.0004 -0.0053 0.0223 -1.1669 1.3230 17 B :dyy -0.0000 -0.0003 0.0004 -0.0053 0.0223 -1.1669 1.3230 18 B :dzz 0.0000 0.0000 0.0050 -0.0115 0.0497 -1.1945 1.3224 19 B :fxxz 0.0001 0.0030 0.0052 -0.0008 0.0015 0.0146 0.0304 20 B :fyyz 0.0001 0.0030 0.0052 -0.0008 0.0015 0.0146 0.0304 21 B :fzzz 0.0001 0.0047 0.0145 -0.0121 0.0050 0.0136 0.0305 22 B :fxxz 0.0001 -0.0005 0.0035 -0.0052 0.0051 0.1850 0.2557 23 B :fyyz 0.0001 -0.0005 0.0035 -0.0052 0.0051 0.1850 0.2557 24 B :fzzz 0.0001 -0.0016 0.0064 -0.0082 0.0083 0.1944 0.2683 25 B :g500 0.0000 0.0000 -0.0002 0.0008 -0.0017 0.0479 -0.0563 26 B :g500 0.0000 0.0001 -0.0004 0.0015 -0.0034 0.0957 -0.1126 27 B :g500 -0.0000 0.0008 -0.0005 -0.0003 -0.0037 0.0913 -0.1048 28 B :g500 0.0000 0.0000 -0.0002 0.0008 -0.0017 0.0479 -0.0563 29 B :g500 -0.0000 0.0008 -0.0005 -0.0003 -0.0037 0.0913 -0.1048 30 B :g500 -0.0000 0.0010 0.0015 -0.0027 -0.0012 0.0447 -0.0467 31 F :s 1.0019 -0.0029 -0.0098 -0.0024 0.0006 0.0068 0.0032 32 F :s 0.0109 0.0362 0.9462 0.2018 0.1554 -0.0742 -0.0755 33 F :s 0.0007 0.0049 0.0031 0.0001 0.0151 -0.1052 -0.1228 34 F :s 0.0004 0.0023 -0.0407 0.1921 -0.0063 -0.0043 -0.0035 35 F :s -0.0056 -0.0012 -0.1221 0.1678 -0.1389 1.0057 1.8512 36 F :pz -0.0066 -0.0344 -0.2573 1.0166 -0.0565 -0.1186 -0.0184 37 F :pz 0.0031 0.0149 0.0314 -0.0035 0.0070 0.0341 0.0336 38 F :pz -0.0015 -0.0453 -0.0898 -0.1431 -0.0068 -0.2037 -0.2346 39 F :pz 0.0017 0.0045 0.0421 -0.0996 0.0601 -0.2530 -0.5547 45 F :dzz -0.0001 0.0060 0.0061 -0.0104 0.0068 -0.0121 -0.0111 46 F :dxx 0.0004 0.0063 0.0109 0.0086 0.0079 -0.0866 -0.1088 47 F :dyy 0.0004 0.0063 0.0109 0.0086 0.0079 -0.0866 -0.1088 48 F :dzz 0.0009 0.0115 0.0393 0.0037 0.0185 -0.0408 -0.0211 52 F :fxxz 0.0003 0.0056 0.0120 0.0020 0.0044 0.0133 0.0092 53 F :fyyz 0.0003 0.0056 0.0120 0.0020 0.0044 0.0133 0.0092 Orbital 8 9 10 11 12 13 14 1 B :s 0.0927 -0.0000 -0.2124 0.2101 -0.1577 0.3138 -0.0000 2 B :s 0.1916 -0.0000 -0.7333 0.5240 -0.7691 1.8296 -0.0000 3 B :s 1.3221 0.0000 -7.7768 8.4895 -6.3386 8.2655 -0.0000 4 B :s -17.6787 0.0000 0.4520 -23.2940 -10.3281 -33.9319 0.0000 5 B :s -2.9540 0.0000 7.3094 -7.3757 0.4559 -4.8693 -0.0000 6 B :pz 0.0254 -0.0000 -0.1222 0.6304 -0.2098 -0.2413 0.0000 7 B :pz -4.3690 0.0000 -0.8459 -0.1939 -6.6783 -6.2009 -0.0000 8 B :pz 1.8550 0.0000 -7.9508 -8.5476 8.2290 7.2930 -0.0000 9 B :pz -0.3093 -0.0000 1.1537 1.1294 0.4127 -0.6400 0.0000 10 B :dxx -0.1250 -0.1342 0.2900 -0.3747 0.1058 -0.4491 0.3086 11 B :dyy -0.1250 0.1342 0.2900 -0.3747 0.1058 -0.4491 -0.3086 12 B :dzz -0.1878 0.0000 0.2118 -0.3417 0.3133 -0.2717 -0.0000 13 B :dxx 1.4408 0.7582 -1.9802 3.4504 -0.1968 3.6089 -2.1779 14 B :dyy 1.4408 -0.7582 -1.9802 3.4504 -0.1968 3.6089 2.1779 15 B :dzz -0.0159 -0.0000 -2.5366 2.8125 -2.9227 1.2719 0.0000 16 B :dxx 1.5548 -0.6622 -1.5657 2.5706 -0.0479 2.2742 0.5313 17 B :dyy 1.5548 0.6622 -1.5657 2.5706 -0.0479 2.2742 -0.5313 18 B :dzz 0.1815 0.0000 -2.7608 2.2467 1.7617 1.2909 0.0000 19 B :fxxz 0.0310 -0.0014 0.0598 0.0776 0.0293 -0.0370 0.0102 20 B :fyyz 0.0310 0.0014 0.0598 0.0776 0.0293 -0.0370 -0.0102 21 B :fzzz -0.0308 -0.0000 0.0238 0.0751 0.0201 -0.0930 0.0000 22 B :fxxz -0.8110 -0.0246 0.3257 0.4977 -1.5142 -1.8471 -0.2292 23 B :fyyz -0.8110 0.0246 0.3257 0.4977 -1.5142 -1.8471 0.2292 24 B :fzzz -1.0223 -0.0000 0.2241 0.5025 -1.4019 -2.1281 0.0000 25 B :g500 -0.0557 -0.0634 0.0854 -0.1392 0.0019 -0.1549 0.1661 26 B :g500 -0.1114 -0.0000 0.1707 -0.2784 0.0037 -0.3098 0.0000 27 B :g500 -0.0530 -0.0668 0.1835 -0.2390 0.1635 -0.1746 0.1499 28 B :g500 -0.0557 0.0634 0.0854 -0.1392 0.0019 -0.1549 -0.1661 29 B :g500 -0.0530 0.0668 0.1835 -0.2390 0.1635 -0.1746 -0.1499 30 B :g500 -0.0131 0.0000 0.0890 -0.0978 0.1853 -0.0425 -0.0000 31 F :s 0.0281 0.0000 0.0478 0.0249 -0.0105 0.0299 -0.0000 32 F :s 0.0725 -0.0000 0.4170 0.2654 0.0085 0.2080 0.0000 33 F :s -0.4679 0.0000 -0.6618 -0.4627 -0.1140 -0.3929 0.0000 34 F :s 0.7178 -0.0000 0.0949 -0.2821 1.0250 -0.3594 0.0000 35 F :s 16.7798 -0.0000 14.2809 10.3977 14.1127 22.7108 -0.0000 36 F :pz 0.1820 -0.0000 0.1877 -0.0554 0.1125 -0.2251 0.0000 37 F :pz 0.0191 -0.0000 0.1338 0.0941 -0.0185 -0.0861 0.0000 38 F :pz -1.4510 0.0000 -1.3998 -0.8458 -1.3566 -0.9105 -0.0000 39 F :pz -3.5498 0.0000 -1.9287 -2.0878 -8.6373 -4.0168 -0.0000 40 F :dxx -0.0127 -0.0012 -0.0181 -0.0108 -0.0006 -0.0130 -0.0068 41 F :dyy -0.0127 0.0012 -0.0181 -0.0108 -0.0006 -0.0130 0.0068 42 F :dzz -0.0061 0.0000 -0.0112 -0.0031 0.0126 -0.0038 0.0000 43 F :dxx -0.0289 -0.0039 -0.0433 -0.0351 0.0078 -0.0296 -0.0062 44 F :dyy -0.0289 0.0039 -0.0433 -0.0351 0.0078 -0.0296 0.0062 45 F :dzz -0.0421 0.0000 -0.0643 -0.0320 -0.0583 -0.0189 -0.0000 46 F :dxx -0.4547 -0.0018 -0.6379 -0.4803 -0.0907 -0.5395 0.0067 47 F :dyy -0.4547 0.0018 -0.6379 -0.4803 -0.0907 -0.5395 -0.0067 48 F :dzz -0.2334 -0.0000 -0.4376 -0.2150 0.5841 -0.4740 0.0000 52 F :fxxz 0.0548 -0.0034 0.0784 0.0453 0.0081 0.0371 -0.0022 53 F :fyyz 0.0548 0.0034 0.0784 0.0453 0.0081 0.0371 0.0022 54 F :fzzz 0.0334 -0.0000 0.0595 0.0038 -0.0469 0.0299 0.0000 56 F :g500 -0.0127 0.0000 -0.0151 -0.0090 -0.0066 -0.0124 -0.0000 57 F :g500 -0.0041 -0.0003 -0.0106 -0.0073 0.0066 -0.0023 -0.0022 59 F :g500 -0.0041 0.0003 -0.0106 -0.0073 0.0066 -0.0023 0.0022 Orbital 15 10 B :dxx -0.1773 11 B :dyy 0.1773 13 B :dxx 1.0648 14 B :dyy -1.0648 16 B :dxx -0.2378 17 B :dyy 0.2378 19 B :fxxz 0.0179 20 B :fyyz -0.0179 22 B :fxxz -0.5460 23 B :fyyz 0.5460 25 B :g500 -0.0828 27 B :g500 -0.1336 28 B :g500 0.0828 29 B :g500 0.1336 46 F :dxx 0.1689 47 F :dyy -0.1689 52 F :fxxz -0.0344 53 F :fyyz 0.0344 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.6193 -0.1555 0.4998 0.1492 -0.9998 -0.9771 0.0000 2 B :px 0.0504 -0.5823 -1.0004 0.7529 -2.4977 -0.7400 -0.0000 3 B :px 0.3063 2.4393 3.8854 -6.7445 3.9978 10.2570 -0.0000 4 B :px 0.1514 -1.4807 -1.1865 0.9915 -0.7684 -0.4402 -0.0000 5 B :dxz -0.0404 -0.0007 -0.1887 -0.3090 -0.1795 -0.1184 0.0000 6 B :dxz -0.0628 -0.0085 0.7140 1.1145 -0.9294 2.8391 -0.0000 7 B :dxz -0.0030 -0.0508 -0.7162 -1.8018 -1.7614 1.2580 -0.0000 8 B :fxxx -0.0000 -0.0136 -0.0142 0.0400 -0.0044 -0.0718 0.0263 9 B :fxyy -0.0000 -0.0136 -0.0142 0.0400 -0.0044 -0.0718 -0.0788 10 B :fxzz -0.0175 -0.0167 -0.0442 -0.0162 -0.1403 0.0647 -0.0000 11 B :fxxx -0.0072 -0.2541 -0.3650 0.5877 -0.6555 -0.8285 -0.2178 12 B :fxyy -0.0072 -0.2541 -0.3650 0.5877 -0.6555 -0.8285 0.6535 13 B :fxzz -0.0194 -0.2698 -0.4560 0.3937 -1.0689 -0.4227 -0.0000 14 B :g500 0.0018 -0.0016 -0.0717 -0.1153 0.0116 -0.1682 -0.0051 15 B :g500 0.0018 -0.0016 -0.0717 -0.1153 0.0116 -0.1682 0.0152 16 B :g500 -0.0029 -0.0036 -0.0846 -0.1419 -0.0413 -0.1216 0.0000 17 F :px -0.9138 0.2008 -0.2371 0.3304 0.0487 0.3734 0.0000 18 F :px -0.0141 -0.0233 -0.0567 0.0726 0.0158 -0.2716 -0.0000 19 F :px 0.1211 0.1444 0.4007 0.0891 0.6307 0.6630 0.0000 20 F :px 0.0953 0.1348 0.0298 1.6708 4.1511 -4.9914 0.0000 21 F :dxz 0.0055 -0.0010 -0.0057 -0.0052 -0.0037 0.0125 0.0000 22 F :dxz 0.0174 0.0012 -0.0030 0.0114 0.0551 -0.0287 -0.0000 23 F :dxz -0.0008 -0.0270 -0.1373 -0.2729 -0.5549 0.6164 -0.0000 27 F :fxxx -0.0059 -0.0109 -0.0252 0.0331 0.0182 -0.1329 0.0017 28 F :fxyy -0.0059 -0.0109 -0.0252 0.0331 0.0182 -0.1329 -0.0050 29 F :fxzz -0.0099 -0.0075 -0.0151 0.0602 0.0825 -0.2117 -0.0000 32 F :g500 0.0016 -0.0007 -0.0022 -0.0060 -0.0098 0.0109 0.0000 Orbital 8 9 10 11 1 B :px 0.2166 0.8988 0.4974 0.3086 2 B :px -1.3316 -3.8049 1.6860 1.7615 3 B :px -4.0395 7.8183 4.4128 5.8878 4 B :px 0.0907 -1.1861 -0.3912 -0.2610 5 B :dxz -1.0516 0.1625 -0.4059 0.0987 6 B :dxz 3.2926 -3.5212 6.0504 2.9742 7 B :dxz -1.9308 -0.6919 0.6574 0.8025 8 B :fxxx 0.0583 -0.0495 -0.0362 -0.1278 9 B :fxyy 0.0583 -0.0495 -0.0362 -0.1278 10 B :fxzz -0.1836 -0.2109 0.1273 0.1937 11 B :fxxx 0.4033 -1.2704 -0.5801 -0.6012 12 B :fxyy 0.4033 -1.2704 -0.5801 -0.6012 13 B :fxzz -0.5876 -2.3782 1.2631 -0.3026 14 B :g500 -0.3591 0.1657 -0.3269 -0.1948 15 B :g500 -0.3591 0.1657 -0.3269 -0.1948 16 B :g500 -0.4744 0.0670 -0.1964 -0.1286 17 F :px -0.3162 0.2260 -0.4890 -0.4792 18 F :px -0.1910 -0.9653 1.6590 -1.2623 19 F :px 2.1669 5.1795 -8.4639 3.8069 20 F :px 3.2497 2.6891 -2.9398 -3.9821 21 F :dxz -0.0197 -0.0222 0.0055 0.0443 22 F :dxz 0.0480 -0.0024 -0.0572 -0.0208 23 F :dxz -1.1131 -0.8972 0.6400 2.0416 24 F :fxxx 0.0017 -0.0078 0.0118 -0.0221 25 F :fxyy 0.0017 -0.0078 0.0118 -0.0221 26 F :fxzz -0.0021 -0.0045 0.0139 -0.0133 27 F :fxxx -0.0602 -0.3788 0.6451 -0.5344 28 F :fxyy -0.0602 -0.3788 0.6451 -0.5344 29 F :fxzz 0.0336 -0.3139 0.5721 -0.7546 30 F :g500 -0.0103 -0.0076 0.0145 0.0076 31 F :g500 -0.0103 -0.0076 0.0145 0.0076 32 F :g500 -0.0194 -0.0105 0.0153 0.0290 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.6193 -0.1555 0.4998 0.1492 -0.9998 -0.9771 0.0000 2 B :py 0.0504 -0.5823 -1.0004 0.7529 -2.4977 -0.7400 -0.0000 3 B :py 0.3063 2.4393 3.8854 -6.7445 3.9978 10.2570 -0.0000 4 B :py 0.1514 -1.4807 -1.1865 0.9915 -0.7684 -0.4402 -0.0000 5 B :dyz -0.0404 -0.0007 -0.1887 -0.3090 -0.1795 -0.1184 0.0000 6 B :dyz -0.0628 -0.0085 0.7140 1.1145 -0.9294 2.8391 -0.0000 7 B :dyz -0.0030 -0.0508 -0.7162 -1.8018 -1.7614 1.2580 -0.0000 8 B :fxxy -0.0000 -0.0136 -0.0142 0.0400 -0.0044 -0.0718 -0.0788 9 B :fyyy -0.0000 -0.0136 -0.0142 0.0400 -0.0044 -0.0718 0.0263 10 B :fyzz -0.0175 -0.0167 -0.0442 -0.0162 -0.1403 0.0647 -0.0000 11 B :fxxy -0.0072 -0.2541 -0.3650 0.5877 -0.6555 -0.8285 0.6535 12 B :fyyy -0.0072 -0.2541 -0.3650 0.5877 -0.6555 -0.8285 -0.2178 13 B :fyzz -0.0194 -0.2698 -0.4560 0.3937 -1.0689 -0.4227 -0.0000 14 B :g500 0.0018 -0.0016 -0.0717 -0.1153 0.0116 -0.1682 0.0152 15 B :g500 0.0018 -0.0016 -0.0717 -0.1153 0.0116 -0.1682 -0.0051 16 B :g500 -0.0029 -0.0036 -0.0846 -0.1419 -0.0413 -0.1216 0.0000 17 F :py -0.9138 0.2008 -0.2371 0.3304 0.0487 0.3734 0.0000 18 F :py -0.0141 -0.0233 -0.0567 0.0726 0.0158 -0.2716 -0.0000 19 F :py 0.1211 0.1444 0.4007 0.0891 0.6307 0.6630 0.0000 20 F :py 0.0953 0.1348 0.0298 1.6708 4.1511 -4.9914 0.0000 21 F :dyz 0.0055 -0.0010 -0.0057 -0.0052 -0.0037 0.0125 0.0000 22 F :dyz 0.0174 0.0012 -0.0030 0.0114 0.0551 -0.0287 -0.0000 23 F :dyz -0.0008 -0.0270 -0.1373 -0.2729 -0.5549 0.6164 0.0000 27 F :fxxy -0.0059 -0.0109 -0.0252 0.0331 0.0182 -0.1329 -0.0050 28 F :fyyy -0.0059 -0.0109 -0.0252 0.0331 0.0182 -0.1329 0.0017 29 F :fyzz -0.0099 -0.0075 -0.0151 0.0602 0.0825 -0.2117 -0.0000 32 F :g500 0.0016 -0.0007 -0.0022 -0.0060 -0.0098 0.0109 0.0000 Orbital 8 9 10 11 1 B :py 0.2166 0.8988 0.4974 0.3086 2 B :py -1.3316 -3.8049 1.6860 1.7615 3 B :py -4.0395 7.8183 4.4128 5.8878 4 B :py 0.0907 -1.1861 -0.3912 -0.2610 5 B :dyz -1.0516 0.1625 -0.4059 0.0987 6 B :dyz 3.2926 -3.5212 6.0504 2.9742 7 B :dyz -1.9308 -0.6919 0.6574 0.8025 8 B :fxxy 0.0583 -0.0495 -0.0362 -0.1278 9 B :fyyy 0.0583 -0.0495 -0.0362 -0.1278 10 B :fyzz -0.1836 -0.2109 0.1273 0.1937 11 B :fxxy 0.4033 -1.2704 -0.5801 -0.6012 12 B :fyyy 0.4033 -1.2704 -0.5801 -0.6012 13 B :fyzz -0.5876 -2.3782 1.2631 -0.3026 14 B :g500 -0.3591 0.1657 -0.3269 -0.1948 15 B :g500 -0.3591 0.1657 -0.3269 -0.1948 16 B :g500 -0.4744 0.0670 -0.1964 -0.1286 17 F :py -0.3162 0.2260 -0.4890 -0.4792 18 F :py -0.1910 -0.9653 1.6590 -1.2623 19 F :py 2.1669 5.1795 -8.4639 3.8069 20 F :py 3.2497 2.6891 -2.9398 -3.9821 21 F :dyz -0.0197 -0.0222 0.0055 0.0443 22 F :dyz 0.0480 -0.0024 -0.0572 -0.0208 23 F :dyz -1.1131 -0.8972 0.6400 2.0416 24 F :fxxy 0.0017 -0.0078 0.0118 -0.0221 25 F :fyyy 0.0017 -0.0078 0.0118 -0.0221 26 F :fyzz -0.0021 -0.0045 0.0139 -0.0133 27 F :fxxy -0.0602 -0.3788 0.6451 -0.5344 28 F :fyyy -0.0602 -0.3788 0.6451 -0.5344 29 F :fyzz 0.0336 -0.3139 0.5721 -0.7546 30 F :g500 -0.0103 -0.0076 0.0145 0.0076 31 F :g500 -0.0103 -0.0076 0.0145 0.0076 32 F :g500 -0.0194 -0.0105 0.0153 0.0290 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :dxy 0.2685 -0.6172 -0.3545 -0.3310 1.5805 0.0000 -0.2471 2 B :dxy -1.5165 4.3558 2.1296 3.0056 -6.4638 -0.0000 0.0479 3 B :dxy 1.3244 -1.0625 -0.4755 -0.2739 0.8220 0.0000 -0.0479 4 B :fxyz 0.0029 -0.0204 0.0358 0.2114 0.1623 -0.0000 0.2485 5 B :fxyz 0.0491 0.4583 -1.0919 1.0658 0.2391 0.0000 -0.7922 6 B :g500 0.1268 -0.3321 -0.1656 -0.2071 0.6980 -0.2888 0.0479 7 B :g500 0.1268 -0.3321 -0.1656 -0.2071 0.6980 0.2888 0.0479 8 B :g500 0.1336 -0.2999 -0.2672 0.0017 0.7806 0.0000 -0.9058 9 F :dxy 0.0024 0.0136 -0.0085 -0.0057 0.0070 0.0000 0.0248 10 F :dxy 0.0077 0.0124 0.0078 -0.1268 0.0073 0.0000 -0.0514 11 F :dxy 0.0036 -0.0134 0.3379 -2.1515 -0.6400 -0.0000 1.2364 12 F :fxyz -0.0019 -0.0025 0.0099 -0.0169 -0.0149 -0.0000 0.0280 13 F :fxyz 0.0067 0.0044 -0.0687 0.1889 0.0681 0.0000 -0.3804 14 F :g500 -0.0001 0.0035 -0.0037 0.0256 0.0063 0.0010 0.0232 15 F :g500 -0.0001 0.0035 -0.0037 0.0256 0.0063 -0.0010 0.0232 16 F :g500 0.0006 0.0043 -0.0065 0.0075 0.0029 0.0000 0.0285 Orbital 8 9 10 1 B :dxy 0.0191 0.1871 0.2737 2 B :dxy 1.6939 5.3583 1.1585 3 B :dxy -0.0832 -0.5089 -0.0444 4 B :fxyz 1.3159 -0.3526 0.2515 5 B :fxyz 0.3784 -0.0815 0.5076 6 B :g500 -0.1995 -0.6901 -0.0629 7 B :g500 -0.1995 -0.6901 -0.0629 8 B :g500 0.6700 -0.8172 -0.0045 9 F :dxy 0.0235 0.0054 0.2106 10 F :dxy 0.1419 -0.0318 -0.0171 11 F :dxy -1.9631 0.4631 -1.6240 12 F :fxyz -0.0174 0.0146 -0.0641 13 F :fxyz 0.2478 -0.3112 0.8956 14 F :g500 0.0109 0.0027 0.1321 15 F :g500 0.0109 0.0027 0.1321 16 F :g500 -0.0435 0.0127 0.1266 Total CPU time used in SIRIUS : 2.59 seconds Total wall time used in SIRIUS : 0.96 seconds Date and time (Linux) : Wed Jan 22 11:42:58 2020 Host name : nazare053.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4610 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6511 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 : -123.7736443514356779 Iter. 1: Coupled cluster CC2 energy : -123.7736062226862259 Iter. 2: Coupled cluster CC2 energy : -123.7753062940113153 Iter. 3: Coupled cluster CC2 energy : -123.7755022763837616 Iter. 4: Coupled cluster CC2 energy : -123.7754484331330218 Iter. 5: Coupled cluster CC2 energy : -123.7754457776302672 Iter. 6: Coupled cluster CC2 energy : -123.7754483056281742 Iter. 7: Coupled cluster CC2 energy : -123.7754481580669221 Iter. 8: Coupled cluster CC2 energy : -123.7754481084897407 Iter. 9: Coupled cluster CC2 energy : -123.7754481230430486 Iter. 10: Coupled cluster CC2 energy : -123.7754481273832994 CC2 energy converged to within 0.10D-07 is -123.775448127383 Final 2-norm of the CC vector function: 1.77582844D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.4397706793 Total MP2 energy: -123.7736443514 Total CC2 energy: -123.7754481274 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59270 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2773418118 7.5468545980 2 0.3391125186 9.2277210342 3 0.4841356036 13.1739999201 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.498106315596516 @@ 1 2 -123.436335608778293 @@ 1 3 -123.291312523753518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3487 % Double Excitation Contribution : 2.6513 % ||T1||/||T2|| : 6.0595 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 | | 0.968913 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.080894 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.050339 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.046781 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.050375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197331 Printed all double excitations greater than 0.032566 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6580 % Double Excitation Contribution : 2.3420 % ||T1||/||T2|| : 6.4574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.970520 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.062032 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.082466 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.037984 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.039766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.197644 Printed all double excitations greater than 0.030607 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3336 % Double Excitation Contribution : 2.6664 % ||T1||/||T2|| : 6.0418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.976558 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.044488 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.069203 | | 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | 0.034078 | | 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.038459 | | 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | 0.045317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.197316 Printed all double excitations greater than 0.032658 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2535900163 6.9005353645 2 0.3042206246 8.2782643006 3 0.4469553548 12.1622738847 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.521858111115463 @@ 1 2 -123.471227502782384 @@ 1 3 -123.328492772563393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4831 % Double Excitation Contribution (+/-): 0.0882 % / 0.4287 % ||T1||/||T2|| : 13.8728 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 | | 0.953697 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.026868 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.023683 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.019075 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.014837 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.018349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.199482 Printed all double excitations greater than 0.014379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5808 % Double Excitation Contribution (+/-): 0.0501 % / 0.3692 % ||T1||/||T2|| : 15.4118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.965182 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.031390 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.016829 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.015518 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.022976 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.012957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.199580 Printed all double excitations greater than 0.012950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4345 % Double Excitation Contribution (+/-): 0.0835 % / 0.4820 % ||T1||/||T2|| : 13.2604 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 | | -0.207559 | | 1 1 | 3 3 | 113 | | 0.954060 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.015117 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.037817 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.021572 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.015488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.199434 Printed all double excitations greater than 0.015040 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2716339493 7.3915357597 2 0.4167698203 11.3408837068 3 0.5456966713 14.8491617840 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.503814178051030 @@ 2 2 -123.358678307099865 @@ 2 3 -123.229751456115153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6708 % Double Excitation Contribution : 3.3292 % ||T1||/||T2|| : 5.3886 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 | | 0.968782 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.084846 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.074639 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.060509 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.041908 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.041792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196643 Printed all double excitations greater than 0.036492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6182 % Double Excitation Contribution : 2.3818 % ||T1||/||T2|| : 6.4019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 64 | | 0.960091 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.057042 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.039541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.197604 Printed all double excitations greater than 0.030866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3593 % Double Excitation Contribution : 3.6407 % ||T1||/||T2|| : 5.1447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.968967 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.069453 | | 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | 0.069254 | | 2 1 1 1 | 13 35 2 2 | 44 90 | 14640 | -0.056160 | | 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.049490 | | 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.051984 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.043267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196326 Printed all double excitations greater than 0.038161 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2080038042 5.6600714338 2 0.3555221101 9.6742487331 3 0.5420390358 14.7496324600 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.567444323162263 @@ 2 2 -123.419926017282705 @@ 2 3 -123.233409091581564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6612 % Double Excitation Contribution (+/-): 0.0528 % / 0.2860 % ||T1||/||T2|| : 17.1522 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 | | 0.831288 | | 2 1 | 2 3 | 64 | | -0.531389 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.018927 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.019261 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.012020 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.014323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199661 Printed all double excitations greater than 0.011641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4509 % Double Excitation Contribution (+/-): 0.0740 % / 0.4751 % ||T1||/||T2|| : 13.4581 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 | | 0.535497 | | 2 1 | 2 3 | 64 | | 0.810508 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.017066 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.019995 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.025818 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.019670 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.016880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.199450 Printed all double excitations greater than 0.014820 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4203 % Double Excitation Contribution (+/-): 0.0789 % / 0.5008 % ||T1||/||T2|| : 13.0960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.977817 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | -0.026890 | | 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.028690 | | 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.018842 | | 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.016284 | | 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.016743 | | 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.015785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.199419 Printed all double excitations greater than 0.015228 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2716339493 7.3915357597 2 0.4167698203 11.3408837068 3 0.5456966713 14.8491617840 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.503814178051030 @@ 3 2 -123.358678307099950 @@ 3 3 -123.229751456115267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6708 % Double Excitation Contribution : 3.3292 % ||T1||/||T2|| : 5.3886 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 | | 0.968782 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.084846 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.074639 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.060509 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.041908 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.041792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196643 Printed all double excitations greater than 0.036492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6182 % Double Excitation Contribution : 2.3818 % ||T1||/||T2|| : 6.4019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 64 | | 0.960091 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.057042 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.039541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.197604 Printed all double excitations greater than 0.030866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3593 % Double Excitation Contribution : 3.6407 % ||T1||/||T2|| : 5.1447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.968967 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.069453 | | 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | 0.069254 | | 3 1 1 1 | 13 35 2 2 | 44 90 | 14640 | -0.056160 | | 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.049490 | | 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.051984 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.043267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196326 Printed all double excitations greater than 0.038161 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2080038042 5.6600714338 2 0.3555221101 9.6742487331 3 0.5420390358 14.7496324600 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.567444323162263 @@ 3 2 -123.419926017282776 @@ 3 3 -123.233409091581649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6612 % Double Excitation Contribution (+/-): 0.0528 % / 0.2860 % ||T1||/||T2|| : 17.1522 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 | | 0.831288 | | 3 1 | 2 3 | 64 | | -0.531389 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.018927 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.019261 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.012020 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.014323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199661 Printed all double excitations greater than 0.011641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4509 % Double Excitation Contribution (+/-): 0.0740 % / 0.4751 % ||T1||/||T2|| : 13.4581 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 | | 0.535497 | | 3 1 | 2 3 | 64 | | 0.810508 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.017066 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.019995 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.025818 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.019670 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.016880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.199450 Printed all double excitations greater than 0.014820 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4203 % Double Excitation Contribution (+/-): 0.0789 % / 0.5008 % ||T1||/||T2|| : 13.0960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.977817 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | -0.026890 | | 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.028690 | | 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.018842 | | 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.016284 | | 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.016743 | | 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.015785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.199419 Printed all double excitations greater than 0.015228 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4763533613 12.9622343350 2 0.7866955597 21.4070751313 3 0.7871016063 21.4181242218 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.299094766049734 @@ 4 2 -122.988752567683392 @@ 4 3 -122.988346521063974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1509 % Double Excitation Contribution : 3.8491 % ||T1||/||T2|| : 4.9980 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 | | 0.977611 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.078604 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.047802 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.047803 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.047165 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.070588 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.052444 | | 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.063183 | | 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.044507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.196113 Printed all double excitations greater than 0.039238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9148 % Double Excitation Contribution : 5.0852 % ||T1||/||T2|| : 4.3203 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 | | 0.609920 | | 2 3 | 2 1 | 81 | | -0.276363 | | 3 2 | 1 1 | 49 | | 0.609833 | | 3 2 | 2 1 | 50 | | -0.276318 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.076177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.194849 Printed all double excitations greater than 0.045101 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8785 % Double Excitation Contribution : 4.1215 % ||T1||/||T2|| : 4.8232 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 | | 0.606964 | | 2 3 | 2 1 | 81 | | -0.286701 | | 3 2 | 1 1 | 49 | | -0.606968 | | 3 2 | 2 1 | 50 | | 0.286700 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.024252 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.024251 | | 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | 0.009071 | | 4 2 2 1 | 16 1 1 1 | 109 1 | 109 | 0.009213 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.016222 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | 0.015465 | | 4 2 2 1 | 10 2 1 3 | 103 64 | 10435 | -0.008302 | | 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | -0.009071 | | 1 2 3 1 | 43 1 1 1 | 152 1 | 152 | 0.009213 | | 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.016221 | | 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | -0.015464 | | 1 2 3 1 | 42 2 1 3 | 151 64 | 10483 | -0.008302 | | 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.016222 | | 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | 0.015465 | | 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | 0.009071 | | 3 1 1 2 | 2 3 3 1 | 64 96 | 15644 | 0.008302 | | 3 1 1 2 | 1 4 1 1 | 1 97 | 15745 | -0.009213 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.016221 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | 0.015464 | | 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | 0.009071 | | 3 1 1 2 | 2 26 3 1 | 64 119 | 19416 | -0.008302 | | 3 1 1 2 | 1 32 1 1 | 1 125 | 20337 | 0.009213 | | 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | -0.010354 | | 4 1 1 1 | 2 45 2 2 | 18 100 | 37804 | -0.009228 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.029268 | | 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.009468 | | 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | -0.029979 | | 4 1 1 1 | 2 46 2 2 | 18 101 | 37914 | -0.014983 | | 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | -0.011339 | | 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | -0.009406 | | 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | 0.008490 | | 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | 0.010354 | | 4 1 1 1 | 15 54 1 3 | 15 164 | 44841 | 0.009228 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.029269 | | 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.009468 | | 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | 0.029979 | | 4 1 1 1 | 15 55 1 3 | 15 165 | 44951 | 0.014983 | | 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.009468 | | 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | 0.017895 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.014454 | | 3 1 2 1 | 18 45 1 2 | 66 100 | 37852 | -0.018825 | | 3 1 2 1 | 20 45 1 2 | 68 100 | 37854 | -0.010130 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.017063 | | 3 1 2 1 | 24 45 1 2 | 72 100 | 37858 | -0.013203 | | 3 1 2 1 | 28 45 1 2 | 76 100 | 37862 | -0.013527 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.029591 | | 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | -0.025607 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | 0.033667 | | 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | 0.026032 | | 3 1 2 1 | 20 46 1 2 | 68 101 | 37964 | -0.014098 | | 3 1 2 1 | 23 46 1 2 | 71 101 | 37967 | -0.014289 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.009804 | | 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | 0.014384 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.011351 | | 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | -0.011713 | | 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | -0.017894 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.014454 | | 3 1 2 1 | 15 54 1 3 | 63 164 | 44889 | 0.018825 | | 3 1 2 1 | 17 54 1 3 | 65 164 | 44891 | 0.010130 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | -0.017063 | | 3 1 2 1 | 21 54 1 3 | 69 164 | 44895 | 0.013204 | | 3 1 2 1 | 25 54 1 3 | 73 164 | 44899 | 0.013526 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.029590 | | 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | 0.023964 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | -0.030534 | | 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | -0.022706 | | 3 1 2 1 | 17 55 1 3 | 65 165 | 45001 | 0.013426 | | 3 1 2 1 | 20 55 1 3 | 68 165 | 45004 | 0.011985 | | 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.009468 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.029591 | | 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | -0.023964 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | 0.030534 | | 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | 0.022705 | | 2 1 3 1 | 20 46 1 2 | 99 101 | 37995 | -0.013426 | | 2 1 3 1 | 23 46 1 2 | 102 101 | 37998 | -0.011986 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.011447 | | 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | 0.014384 | | 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.010306 | | 2 1 3 1 | 25 48 1 2 | 104 103 | 38220 | -0.010535 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.029590 | | 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | 0.025607 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | -0.033666 | | 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | -0.026032 | | 2 1 3 1 | 17 55 1 3 | 96 165 | 45032 | 0.014098 | | 2 1 3 1 | 20 55 1 3 | 99 165 | 45035 | 0.014289 | | 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | 0.011339 | | 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | 0.009406 | | 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | -0.008490 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | 0.011447 | | 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | -0.014384 | | 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.010306 | | 3 2 2 2 | 22 2 1 1 | 70 167 | 45226 | 0.010535 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.009804 | | 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | -0.014384 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.011351 | | 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | 0.011713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.195835 Printed all double excitations greater than 0.008121 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4631686221 12.6034593307 2 0.7729089090 21.0319212826 3 0.7857150929 21.3803952723 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.312279505257209 @@ 4 2 -123.002539218363836 @@ 4 3 -122.989733034488523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5364 % Double Excitation Contribution (+/-): 0.0609 % / 0.4027 % ||T1||/||T2|| : 14.6532 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 | | 0.991155 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.025914 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.023572 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.018796 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.017280 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.015949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.199536 Printed all double excitations greater than 0.013617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6693 % Double Excitation Contribution (+/-): 0.3826 % / 0.9481 % ||T1||/||T2|| : 8.6110 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 | | -0.591670 | | 2 3 | 2 1 | 81 | | 0.318573 | | 3 2 | 1 1 | 49 | | -0.591699 | | 3 2 | 2 1 | 50 | | 0.318571 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.011970 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.011935 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.005555 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | 0.006745 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.008298 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (+) 10481 | 0.004686 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | 0.008028 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.008301 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (+) 15316 | 0.004687 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | -0.008030 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.005552 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | 0.006743 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.004965 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.011340 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.013594 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.005827 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | -0.011898 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | 0.014145 | | 4 1 1 1 | 2 46 2 2 | 18 101 | (+) 37914 | -0.005761 | | 4 1 1 1 | 2 46 2 2 | 18 101 | (-) 37914 | 0.007173 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | -0.006363 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.005752 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.007500 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | 0.004845 | | 4 1 1 1 | 1 48 2 2 | 17 103 | (+) 38133 | -0.004708 | | 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | 0.004803 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.004962 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.011346 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.013602 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.005824 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | -0.011891 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | 0.014136 | | 4 1 1 1 | 15 55 1 3 | 15 165 | (+) 44951 | -0.005761 | | 4 1 1 1 | 15 55 1 3 | 15 165 | (-) 44951 | 0.007173 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.007795 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.008507 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.006153 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.006892 | | 3 1 2 1 | 18 45 1 2 | 66 100 | (+) 37852 | -0.008324 | | 3 1 2 1 | 18 45 1 2 | 66 100 | (-) 37852 | 0.008969 | | 3 1 2 1 | 20 45 1 2 | 68 100 | (-) 37854 | 0.004818 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.007476 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.008171 | | 3 1 2 1 | 24 45 1 2 | 72 100 | (+) 37858 | -0.006180 | | 3 1 2 1 | 24 45 1 2 | 72 100 | (-) 37858 | 0.006319 | | 3 1 2 1 | 28 45 1 2 | 76 100 | (+) 37862 | -0.005845 | | 3 1 2 1 | 28 45 1 2 | 76 100 | (-) 37862 | 0.006490 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.013775 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.012070 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.016004 | | 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | -0.012719 | | 3 1 2 1 | 20 46 1 2 | 68 101 | (-) 37964 | 0.006866 | | 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | 0.006944 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.005138 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.006909 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.006256 | | 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | 0.006323 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.007794 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.008506 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.006154 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.006894 | | 3 1 2 1 | 15 54 1 3 | 63 164 | (+) 44889 | -0.008326 | | 3 1 2 1 | 15 54 1 3 | 63 164 | (-) 44889 | 0.008971 | | 3 1 2 1 | 17 54 1 3 | 65 164 | (-) 44891 | 0.004818 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.007474 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.008169 | | 3 1 2 1 | 21 54 1 3 | 69 164 | (+) 44895 | -0.006177 | | 3 1 2 1 | 21 54 1 3 | 69 164 | (-) 44895 | 0.006316 | | 3 1 2 1 | 25 54 1 3 | 73 164 | (+) 44899 | -0.005844 | | 3 1 2 1 | 25 54 1 3 | 73 164 | (-) 44899 | 0.006490 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.012053 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.010621 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.014173 | | 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | -0.010728 | | 3 1 2 1 | 17 55 1 3 | 65 165 | (-) 45001 | 0.006393 | | 3 1 2 1 | 20 55 1 3 | 68 165 | (-) 45004 | 0.005733 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.012054 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (+) 37990 | -0.005303 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.010619 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.012001 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.014170 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | 0.010205 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | -0.010730 | | 2 1 3 1 | 20 46 1 2 | 99 101 | (+) 37995 | -0.006839 | | 2 1 3 1 | 20 46 1 2 | 99 101 | (-) 37995 | 0.006396 | | 2 1 3 1 | 23 46 1 2 | 102 101 | (+) 37998 | -0.005459 | | 2 1 3 1 | 23 46 1 2 | 102 101 | (-) 37998 | 0.005733 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.006872 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.005296 | | 2 1 3 1 | 25 48 1 2 | 104 103 | (-) 38220 | 0.005593 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.013774 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.012073 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.016008 | | 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | -0.012716 | | 2 1 3 1 | 17 55 1 3 | 96 165 | (-) 45032 | 0.006863 | | 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | 0.006945 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.006359 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.005750 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.007498 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | 0.004843 | | 4 2 1 2 | 14 2 1 1 | 14 167 | (+) 45170 | 0.004706 | | 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | 0.004803 | | 4 2 1 2 | 12 19 1 1 | 12 184 | (+) 47038 | 0.005459 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (+) 45222 | 0.005305 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.006872 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.005296 | | 3 2 2 2 | 22 2 1 1 | 70 167 | (-) 45226 | 0.005594 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.012005 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.005139 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.006909 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.006257 | | 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | 0.006323 | | 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | -0.010204 | | 2 2 3 2 | 22 12 1 1 | 101 177 | (+) 46357 | 0.006836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.198665 Printed all double excitations greater than 0.004614 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3106 % Double Excitation Contribution (+/-): 0.4246 % / 1.2649 % ||T1||/||T2|| : 7.6283 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 | | 0.614112 | | 2 3 | 2 1 | 81 | | -0.290933 | | 3 2 | 1 1 | 49 | | -0.614154 | | 3 2 | 2 1 | 50 | | 0.290949 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.038759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.198303 Printed all double excitations greater than 0.025996 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 : -123.7754481273832994 Iter. 1: Coupled cluster CCSD energy : -123.7781814658405750 Iter. 2: Coupled cluster CCSD energy : -123.7836347028963786 Iter. 3: Coupled cluster CCSD energy : -123.7832804569908802 Iter. 4: Coupled cluster CCSD energy : -123.7831406535627963 Iter. 5: Coupled cluster CCSD energy : -123.7831556632513070 Iter. 6: Coupled cluster CCSD energy : -123.7831531680293864 Iter. 7: Coupled cluster CCSD energy : -123.7831531702771741 CCSD energy converged to within 0.10D-07 is -123.783153170277 Final 2-norm of the CC vector function: 2.41379842D-05 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.4397706793 Total RSTAR energy: -123.7754481274 Total CCSD energy: -123.7831531703 +--------------------------------------------+ ! 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 0.2765774475 7.5260551876 2 0.3363169243 9.1516490438 3 0.4818936783 13.1129940295 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.506575722781591 @@ 1 2 -123.446836245965429 @@ 1 3 -123.301259491943696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7935 % Double Excitation Contribution : 4.2065 % ||T1||/||T2|| : 4.7721 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 | | 0.961838 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.089496 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.068143 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.072981 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.067637 | | 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | 0.043787 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.050940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.195748 Printed all double excitations greater than 0.041019 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6319 % Double Excitation Contribution : 4.3681 % ||T1||/||T2|| : 4.6790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.961889 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.085458 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.104375 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.057721 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.072057 | | 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.044534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195583 Printed all double excitations greater than 0.041800 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1934 % Double Excitation Contribution : 4.8066 % ||T1||/||T2|| : 4.4503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.965226 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.053248 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.098383 | | 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | 0.048104 | | 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.050539 | | 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | 0.063870 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.046376 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.046376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195134 Printed all double excitations greater than 0.043848 -------------------------- 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 0.2546781839 6.9301459133 2 0.3051267628 8.3029215765 3 0.4469365011 12.1617608501 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.528474986327609 @@ 1 2 -123.478026407432083 @@ 1 3 -123.336216669131431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2003 % Double Excitation Contribution (+/-): 0.0926 % / 0.7071 % ||T1||/||T2|| : 11.1376 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 | | 0.955397 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.034525 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.028945 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.023858 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.020517 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.199199 Printed all double excitations greater than 0.017885 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2691 % Double Excitation Contribution (+/-): 0.0480 % / 0.6829 % ||T1||/||T2|| : 11.6544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.966989 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.041442 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026243 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.022831 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.029598 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.020496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.199268 Printed all double excitations greater than 0.017098 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0631 % Double Excitation Contribution (+/-): 0.0846 % / 0.8523 % ||T1||/||T2|| : 10.2826 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 | | -0.201431 | | 1 1 | 3 3 | 113 | | 0.953712 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.049283 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.031178 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.021667 | | 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | 0.020722 | | 1 1 1 1 | 8 3 3 3 | 118 113 | (-) 7016 | -0.020123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.199061 Printed all double excitations greater than 0.019359 ******************************************************************************* -------------------------- 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 0.2693720777 7.3299871014 2 0.4161871312 11.3250279292 3 0.5393036728 14.6751994472 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.513781092587564 @@ 2 2 -123.366966039117017 @@ 2 3 -123.243849497449716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5636 % Double Excitation Contribution : 5.4364 % ||T1||/||T2|| : 4.1707 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 | | 0.957106 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.101403 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.096156 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.079015 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060673 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.058286 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.057331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.194488 Printed all double excitations greater than 0.046632 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0443 % Double Excitation Contribution : 3.9557 % ||T1||/||T2|| : 4.9275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 64 | | 0.951289 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.061237 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.055608 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.042024 | | 1 1 2 1 | 54 33 1 2 | 147 88 | 14415 | -0.043315 | | 4 1 3 1 | 3 33 1 2 | 151 88 | 14419 | -0.040676 | | 4 3 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.043315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.196004 Printed all double excitations greater than 0.039778 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2756 % Double Excitation Contribution : 8.7244 % ||T1||/||T2|| : 3.2345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.939351 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.125047 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.067666 | | 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | 0.086568 | | 2 1 1 1 | 13 35 2 2 | 44 90 | 14640 | -0.059675 | | 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.069567 | | 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.060401 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.132780 | | 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | 0.065852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.191077 Printed all double excitations greater than 0.059074 ******************************************************************************* -------------------------- 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 0.2093692172 5.6972262103 2 0.3549386420 9.6583717573 3 0.5396348703 14.6842117893 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.573783953101383 @@ 2 2 -123.428214528318222 @@ 2 3 -123.243518299961593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4077 % Double Excitation Contribution (+/-): 0.0539 % / 0.5383 % ||T1||/||T2|| : 12.9556 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 | | 0.833522 | | 2 1 | 2 3 | 64 | | -0.525725 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.027157 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.027358 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.019166 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.020750 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.016325 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.017834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199407 Printed all double excitations greater than 0.015392 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0289 % Double Excitation Contribution (+/-): 0.0761 % / 0.8950 % ||T1||/||T2|| : 10.0981 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 | | 0.526178 | | 2 1 | 2 3 | 64 | | 0.813937 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.025688 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.020050 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.020843 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.040074 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.028921 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.026615 | | 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.019850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.199026 Printed all double excitations greater than 0.019709 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8192 % Double Excitation Contribution (+/-): 0.0793 % / 1.1015 % ||T1||/||T2|| : 9.1481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.975679 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | -0.036986 | | 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.042802 | | 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.028145 | | 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.025799 | | 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.025483 | | 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.025539 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.023650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.198816 Printed all double excitations greater than 0.021733 ******************************************************************************* -------------------------- 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 0.2693720777 7.3299871014 2 0.4161871312 11.3250279292 3 0.5393036728 14.6751994471 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.513781092587564 @@ 3 2 -123.366966039117031 @@ 3 3 -123.243849497449816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5636 % Double Excitation Contribution : 5.4364 % ||T1||/||T2|| : 4.1707 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 | | 0.957106 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.101403 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.096156 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.079015 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060673 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.058286 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.057331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.194488 Printed all double excitations greater than 0.046632 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0443 % Double Excitation Contribution : 3.9557 % ||T1||/||T2|| : 4.9275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 64 | | 0.951289 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.061237 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.055608 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.042024 | | 1 1 3 1 | 38 33 1 2 | 147 88 | 14415 | 0.043315 | | 1 1 3 1 | 42 33 1 2 | 151 88 | 14419 | -0.040676 | | 4 2 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.043315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.196004 Printed all double excitations greater than 0.039778 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2756 % Double Excitation Contribution : 8.7244 % ||T1||/||T2|| : 3.2345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.939351 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.125047 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.067666 | | 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | 0.086568 | | 3 1 1 1 | 13 35 2 2 | 44 90 | 14640 | -0.059675 | | 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.069567 | | 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | -0.060401 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.132780 | | 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | 0.065852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.191077 Printed all double excitations greater than 0.059074 ******************************************************************************* -------------------------- 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 0.2093692172 5.6972262103 2 0.3549386420 9.6583717573 3 0.5396348703 14.6842117892 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.573783953101369 @@ 3 2 -123.428214528318236 @@ 3 3 -123.243518299961693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4077 % Double Excitation Contribution (+/-): 0.0539 % / 0.5383 % ||T1||/||T2|| : 12.9556 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 | | 0.833522 | | 3 1 | 2 3 | 64 | | -0.525725 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.027157 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.027358 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.019166 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.020750 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.016325 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.017834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199407 Printed all double excitations greater than 0.015392 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0289 % Double Excitation Contribution (+/-): 0.0761 % / 0.8950 % ||T1||/||T2|| : 10.0981 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 | | 0.526178 | | 3 1 | 2 3 | 64 | | 0.813937 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.025688 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.020050 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.020843 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.040074 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.028921 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.026615 | | 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.019850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.199026 Printed all double excitations greater than 0.019709 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8192 % Double Excitation Contribution (+/-): 0.0793 % / 1.1015 % ||T1||/||T2|| : 9.1481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.975679 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | -0.036986 | | 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.042802 | | 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.028145 | | 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.025799 | | 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.025483 | | 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.025539 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.023650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.198816 Printed all double excitations greater than 0.021733 ******************************************************************************* -------------------------- 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 0.4641019297 12.6288559224 2 0.6290198542 17.1165009287 3 0.7149580086 19.4549970652 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.319051240550166 @@ 4 2 -123.154133316062271 @@ 4 3 -123.068195161707649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0681 % Double Excitation Contribution : 12.9319 % ||T1||/||T2|| : 2.5948 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 | | 0.928924 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.159274 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.152036 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.152036 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.134011 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.086102 | | 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.073009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.186621 Printed all double excitations greater than 0.071922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.6276 % Double Excitation Contribution : 88.3724 % ||T1||/||T2|| : 0.3627 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 | | -0.108500 | | 3 2 | 1 1 | 49 | | -0.108500 | | 4 1 | 1 3 | 33 | | 0.282183 | | 4 1 | 3 3 | 35 | | -0.075514 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.564007 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.465205 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.465205 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.229866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.068198 Printed all double excitations greater than 0.188013 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.0520 % Double Excitation Contribution : 94.9480 % ||T1||/||T2|| : 0.2307 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 | | -0.156545 | | 3 2 | 1 1 | 49 | | 0.156545 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.638530 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.638530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9298 Printed all single excitations greater than 0.044953 Printed all double excitations greater than 0.194883 ******************************************************************************* -------------------------- 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 0.4611041029 12.5472809040 2 0.5966093951 16.2345674739 3 0.7198823022 19.5889939116 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.322049067408045 @@ 4 2 -123.186543775155485 @@ 4 3 -123.063270868059533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0079 % Double Excitation Contribution (+/-): 0.0659 % / 0.9262 % ||T1||/||T2|| : 9.9899 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 | | 0.988735 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.039791 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.037139 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.030996 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.027206 | | 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.020836 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.026443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199005 Printed all double excitations greater than 0.019921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.7672 % Double Excitation Contribution (+/-): 0.2934 % / 90.9395 % ||T1||/||T2|| : 0.3100 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 | | -0.176771 | | 2 3 | 2 1 | 81 | | 0.104469 | | 3 2 | 1 1 | 49 | | 0.176771 | | 3 2 | 2 1 | 50 | | -0.104469 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.554971 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.477700 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.477700 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.297022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.059219 Printed all double excitations greater than 0.191032 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.4123 % Double Excitation Contribution (+/-): 0.2829 % / 71.3048 % ||T1||/||T2|| : 0.6300 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 | | -0.351095 | | 3 2 | 1 1 | 49 | | -0.351095 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.550882 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.550882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9238 Printed all single excitations greater than 0.106606 Printed all double excitations greater than 0.169219 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 : -123.7831531702771741 Iter. 1: Coupled cluster CC3 energy : -123.7922284764575807 Iter. 2: Coupled cluster CC3 energy : -123.7922769873423192 Iter. 3: Coupled cluster CC3 energy : -123.7925232375441453 Iter. 4: Coupled cluster CC3 energy : -123.7925583844004223 Iter. 5: Coupled cluster CC3 energy : -123.7925495343894084 Iter. 6: Coupled cluster CC3 energy : -123.7925502880697479 Iter. 7: Coupled cluster CC3 energy : -123.7925503947756170 Iter. 8: Coupled cluster CC3 energy : -123.7925503133299259 Iter. 9: Coupled cluster CC3 energy : -123.7925503192987691 CC3 energy converged to within 0.10D-07 is -123.792550319299 Final 2-norm of the CC vector function: 4.18084725D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -123.4397706793 Total RSTAR energy: -123.7831531703 Total CC3 energy: -123.7925503193 +--------------------------------------------+ ! 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= 0.481894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2747122412 7.4753003434 2 0.3351334381 9.1194447470 3 0.4799567998 13.0602888824 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.517838078064273 @@ 1 2 -123.457416881151673 @@ 1 3 -123.312593519539931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0925 % Double Excitation Contribution : 4.9075 % ||T1||/||T2|| : 4.4019 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 | | 0.957803 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.099883 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.070648 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.076669 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.075057 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.051573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.195031 Printed all double excitations greater than 0.044306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2123 % Double Excitation Contribution : 4.7877 % ||T1||/||T2|| : 4.4595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.960223 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.090575 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.108109 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.059701 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.073799 | | 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.044402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.195154 Printed all double excitations greater than 0.043762 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1686 % Double Excitation Contribution : 5.8314 % ||T1||/||T2|| : 4.0185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.960144 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.055112 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.102844 | | 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | 0.049611 | | 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.051762 | | 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | 0.064894 | | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.048585 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.061236 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.048585 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.061236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.194081 Printed all double excitations greater than 0.048297 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= 0.479957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274714 7.475335 2 0.335134 9.119465 3 0.479958 13.060330 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.312591991039753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0925 % Double Excitation Contribution : 4.9075 % ||T1||/||T2|| : 4.4019 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 | | 0.957803 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.099883 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.070648 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.076669 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.075057 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.051573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.195031 Printed all double excitations greater than 0.044306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2123 % Double Excitation Contribution : 4.7877 % ||T1||/||T2|| : 4.4595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.960223 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.090575 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.108109 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.059701 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.073799 | | 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.044402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.195154 Printed all double excitations greater than 0.043762 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1686 % Double Excitation Contribution : 5.8314 % ||T1||/||T2|| : 4.0185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.960144 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.055112 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.102844 | | 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | 0.049611 | | 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | -0.051762 | | 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | 0.064894 | | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | 0.048585 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.061236 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | 0.048585 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.061236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.194081 Printed all double excitations greater than 0.048297 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= 0.335134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274871 7.479631 2 0.335222 9.121854 Converged root to diff. -0.000088 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.457328357139545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1313 % Double Excitation Contribution : 4.8687 % ||T1||/||T2|| : 4.4203 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 | | 0.958039 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.099230 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.070478 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.076461 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.074660 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.051550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.195071 Printed all double excitations greater than 0.044130 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2327 % Double Excitation Contribution : 4.7673 % ||T1||/||T2|| : 4.4695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.960312 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.090263 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.107885 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.059605 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.073737 | | 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.044406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.195174 Printed all double excitations greater than 0.043668 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.274871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274934 7.481326 Converged root to diff. -0.000062 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -123.517616637469260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1457 % Double Excitation Contribution : 4.8543 % ||T1||/||T2|| : 4.4272 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 | | 0.958119 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.098985 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.070408 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.076390 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.074512 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.051545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.195085 Printed all double excitations greater than 0.044065 -------------------------- 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= 0.446937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2534741616 6.8973827997 2 0.3051063699 8.3023666568 3 0.4459274518 12.1343032197 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -123.539076157657050 @@ 1 2 -123.487443949377464 @@ 1 3 -123.346622867535828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0707 % Double Excitation Contribution (+/-): 0.1131 % / 0.8161 % ||T1||/||T2|| : 10.3253 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 | | 0.955845 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.037160 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.031085 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.024962 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.021044 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.199069 Printed all double excitations greater than 0.019280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1760 % Double Excitation Contribution (+/-): 0.0583 % / 0.7657 % ||T1||/||T2|| : 10.9711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.968575 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.044473 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.027073 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.024570 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.030118 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.020727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.199174 Printed all double excitations greater than 0.018154 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9030 % Double Excitation Contribution (+/-): 0.1017 % / 0.9953 % ||T1||/||T2|| : 9.4951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.954281 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.054214 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.032513 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.023630 | | 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | 0.020995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.198900 Printed all double excitations greater than 0.020948 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= 0.445927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253474 6.897391 2 0.305106 8.302366 3 0.445928 12.134307 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -123.346622713161679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0707 % Double Excitation Contribution (+/-): 0.1131 % / 0.8161 % ||T1||/||T2|| : 10.3253 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 | | 0.955845 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.037160 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.031085 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.024962 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.021044 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.199069 Printed all double excitations greater than 0.019280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1760 % Double Excitation Contribution (+/-): 0.0583 % / 0.7657 % ||T1||/||T2|| : 10.9711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.968575 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.044473 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.027073 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.024570 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.030118 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.020727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.199174 Printed all double excitations greater than 0.018154 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9030 % Double Excitation Contribution (+/-): 0.1017 % / 0.9953 % ||T1||/||T2|| : 9.4951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 113 | | 0.954281 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.054214 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.032513 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | -0.023630 | | 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | 0.020995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.198900 Printed all double excitations greater than 0.020948 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= 0.305106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253594 6.900635 2 0.305152 8.303607 Converged root to diff. -0.000046 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -123.487398362290449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0761 % Double Excitation Contribution (+/-): 0.1123 % / 0.8116 % ||T1||/||T2|| : 10.3553 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 | | 0.955850 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.037015 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.030977 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.024908 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.021018 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.199074 Printed all double excitations greater than 0.019224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1797 % Double Excitation Contribution (+/-): 0.0578 % / 0.7625 % ||T1||/||T2|| : 10.9957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.968512 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.044334 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.027042 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.024508 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.030087 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.020726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.199178 Printed all double excitations greater than 0.018114 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.253594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253642 6.901962 Converged root to diff. -0.000049 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -123.538907886075236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0788 % Double Excitation Contribution (+/-): 0.1120 % / 0.8092 % ||T1||/||T2|| : 10.3705 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 | | 0.955855 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.036944 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.030929 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.024887 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.021004 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.027862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.199077 Printed all double excitations greater than 0.019196 ******************************************************************************* -------------------------- 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= 0.539304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2679507477 7.2913107445 2 0.4149457148 11.2912472716 3 0.5362869489 14.5931102143 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.524599571616378 @@ 2 2 -123.377604604502878 @@ 2 3 -123.256263370361026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8586 % Double Excitation Contribution : 6.1414 % ||T1||/||T2|| : 3.9093 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 | | 0.953473 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.112000 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.100347 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.082957 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.064921 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.058830 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.058080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.193761 Printed all double excitations greater than 0.049564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4645 % Double Excitation Contribution : 4.5355 % ||T1||/||T2|| : 4.5878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 64 | | 0.948674 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.071817 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.061268 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.044343 | | 1 1 2 1 | 54 33 1 2 | 147 88 | 14415 | -0.045878 | | 4 3 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.045878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.195412 Printed all double excitations greater than 0.042594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4860 % Double Excitation Contribution : 11.5140 % ||T1||/||T2|| : 2.7722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.924335 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.149755 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.075551 | | 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | 0.097740 | | 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.074869 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.155637 | | 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | 0.071019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.188134 Printed all double excitations greater than 0.067865 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= 0.536287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267953 7.291376 2 0.414949 11.291326 3 0.536291 14.593228 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.256259060014798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8586 % Double Excitation Contribution : 6.1414 % ||T1||/||T2|| : 3.9093 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 | | 0.953473 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.112000 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.100347 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.082957 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.064921 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.058830 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.058080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.193761 Printed all double excitations greater than 0.049564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4645 % Double Excitation Contribution : 4.5355 % ||T1||/||T2|| : 4.5878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 64 | | 0.948675 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.071817 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.061268 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.044343 | | 1 1 2 1 | 54 33 1 2 | 147 88 | 14415 | -0.045878 | | 4 3 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.045878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.195412 Printed all double excitations greater than 0.042594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4860 % Double Excitation Contribution : 11.5140 % ||T1||/||T2|| : 2.7722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.924335 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.149755 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.075551 | | 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | 0.097740 | | 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.074870 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.155637 | | 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | 0.071019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.188134 Printed all double excitations greater than 0.067865 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= 0.414949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268063 7.294363 2 0.415073 11.294723 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= 0.415073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268063 7.294360 2 0.415073 11.294720 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.377476970106869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8899 % Double Excitation Contribution : 6.1101 % ||T1||/||T2|| : 3.9200 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 | | 0.953644 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.111474 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.100132 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.082792 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.064736 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.058809 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.058058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.193794 Printed all double excitations greater than 0.049437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4893 % Double Excitation Contribution : 4.5107 % ||T1||/||T2|| : 4.6010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 64 | | 0.948812 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.071228 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.061003 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | 0.044243 | | 1 1 2 1 | 54 33 1 2 | 147 88 | 14415 | -0.045794 | | 4 3 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.045794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.195437 Printed all double excitations greater than 0.042477 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268186 7.297723 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268186 7.297720 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -123.524364024068078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9237 % Double Excitation Contribution : 6.0763 % ||T1||/||T2|| : 3.9316 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 | | 0.953837 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.110903 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.099936 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.082609 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.064538 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.058805 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.058038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.193828 Printed all double excitations greater than 0.049300 ******************************************************************************* -------------------------- 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= 0.539635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2093411773 5.6964632071 2 0.3542956215 9.6408742819 3 0.5384810779 14.6528155003 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -123.583209141974535 @@ 2 2 -123.438254697749500 @@ 2 3 -123.254069241406995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3267 % Double Excitation Contribution (+/-): 0.0629 % / 0.6104 % ||T1||/||T2|| : 12.1461 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 | | 0.835062 | | 2 1 | 2 3 | 64 | | -0.522435 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.030051 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.028530 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.020245 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022279 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.016468 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.018242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.016411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8816 % Double Excitation Contribution (+/-): 0.0919 % / 1.0265 % ||T1||/||T2|| : 9.4027 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 | | 0.523206 | | 2 1 | 2 3 | 64 | | 0.814906 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.027102 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.044511 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.030102 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.028236 | | 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.021580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198878 Printed all double excitations greater than 0.021151 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5667 % Double Excitation Contribution (+/-): 0.0955 % / 1.3378 % ||T1||/||T2|| : 8.2927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.974616 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | -0.039719 | | 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.046294 | | 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.029212 | | 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.027462 | | 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.026122 | | 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.026065 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.030332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198562 Printed all double excitations greater than 0.023944 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= 0.538481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209342 5.696473 2 0.354296 9.640879 3 0.538481 14.652823 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -123.254068966689744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3267 % Double Excitation Contribution (+/-): 0.0629 % / 0.6104 % ||T1||/||T2|| : 12.1461 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 | | 0.835063 | | 2 1 | 2 3 | 64 | | -0.522435 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.030051 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.028530 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.020246 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022279 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.016468 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.018243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.016411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8816 % Double Excitation Contribution (+/-): 0.0919 % / 1.0265 % ||T1||/||T2|| : 9.4027 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 | | 0.523204 | | 2 1 | 2 3 | 64 | | 0.814907 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.027102 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.044511 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.030102 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.028236 | | 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.021580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198878 Printed all double excitations greater than 0.021151 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5667 % Double Excitation Contribution (+/-): 0.0955 % / 1.3378 % ||T1||/||T2|| : 8.2927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 3 | 65 | | 0.974616 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | -0.039719 | | 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.046294 | | 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.029212 | | 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.027462 | | 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.026122 | | 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.026065 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.030332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198562 Printed all double excitations greater than 0.023944 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= 0.354296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209452 5.699475 2 0.354423 9.644332 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= 0.354423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209452 5.699474 2 0.354423 9.644331 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -123.438127657459162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3311 % Double Excitation Contribution (+/-): 0.0624 % / 0.6064 % ||T1||/||T2|| : 12.1863 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 | | 0.835059 | | 2 1 | 2 3 | 64 | | -0.522518 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.029860 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.028446 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.020194 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022197 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.016462 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.018236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199330 Printed all double excitations greater than 0.016357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8905 % Double Excitation Contribution (+/-): 0.0911 % / 1.0184 % ||T1||/||T2|| : 9.4408 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 | | 0.523203 | | 2 1 | 2 3 | 64 | | 0.814980 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.026964 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021089 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.044288 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.030040 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.028162 | | 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.021498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.198887 Printed all double excitations greater than 0.021067 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209531 5.701640 Converged root to diff. -0.000080 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -123.583018896106211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3338 % Double Excitation Contribution (+/-): 0.0621 % / 0.6040 % ||T1||/||T2|| : 12.2110 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 | | 0.835104 | | 2 1 | 2 3 | 64 | | -0.522493 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.029749 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.028393 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.020161 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022149 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.016455 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.018232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199333 Printed all double excitations greater than 0.016324 ******************************************************************************* -------------------------- 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= 0.539304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2679507477 7.2913107445 2 0.4149457148 11.2912472716 3 0.5362869489 14.5931102143 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.524599571616335 @@ 3 2 -123.377604604502736 @@ 3 3 -123.256263370360742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8586 % Double Excitation Contribution : 6.1414 % ||T1||/||T2|| : 3.9093 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 | | 0.953473 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.112000 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.100347 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.082957 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.064921 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.058830 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.058080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.193761 Printed all double excitations greater than 0.049564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4645 % Double Excitation Contribution : 4.5355 % ||T1||/||T2|| : 4.5878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 64 | | 0.948674 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.071817 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.061268 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.044343 | | 1 1 3 1 | 38 33 1 2 | 147 88 | 14415 | 0.045878 | | 4 2 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.045878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.195412 Printed all double excitations greater than 0.042594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4860 % Double Excitation Contribution : 11.5140 % ||T1||/||T2|| : 2.7722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.924335 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.149755 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.075551 | | 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | 0.097740 | | 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.074869 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.155637 | | 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | 0.071019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.188134 Printed all double excitations greater than 0.067865 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= 0.536287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267953 7.291376 2 0.414949 11.291326 3 0.536291 14.593228 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.256259060014500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8586 % Double Excitation Contribution : 6.1414 % ||T1||/||T2|| : 3.9093 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 | | 0.953473 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.112000 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.100347 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.082957 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.064921 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.058830 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.058080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.193761 Printed all double excitations greater than 0.049564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4645 % Double Excitation Contribution : 4.5355 % ||T1||/||T2|| : 4.5878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 64 | | 0.948675 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.071817 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.061268 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.044343 | | 1 1 3 1 | 38 33 1 2 | 147 88 | 14415 | 0.045878 | | 4 2 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.045878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.195412 Printed all double excitations greater than 0.042594 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4860 % Double Excitation Contribution : 11.5140 % ||T1||/||T2|| : 2.7722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.924335 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.149755 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.075551 | | 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | 0.097740 | | 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.074870 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.155637 | | 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | 0.071019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.188134 Printed all double excitations greater than 0.067865 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= 0.414949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268063 7.294363 2 0.415073 11.294723 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= 0.415073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268063 7.294360 2 0.415073 11.294720 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.377476970106727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8899 % Double Excitation Contribution : 6.1101 % ||T1||/||T2|| : 3.9200 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 | | 0.953644 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.111474 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.100132 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.082792 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.064736 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.058809 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.058058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.193794 Printed all double excitations greater than 0.049437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4893 % Double Excitation Contribution : 4.5107 % ||T1||/||T2|| : 4.6010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 64 | | 0.948812 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.071228 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.061003 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | 0.044243 | | 1 1 3 1 | 38 33 1 2 | 147 88 | 14415 | 0.045794 | | 4 2 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.045794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.195437 Printed all double excitations greater than 0.042477 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268186 7.297723 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268186 7.297720 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -123.524364024068035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9237 % Double Excitation Contribution : 6.0763 % ||T1||/||T2|| : 3.9316 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 | | 0.953837 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.110903 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.099936 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.082609 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.064538 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.058805 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.058038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.193828 Printed all double excitations greater than 0.049300 ******************************************************************************* -------------------------- 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= 0.539635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2093411773 5.6964632071 2 0.3542956215 9.6408742819 3 0.5384810779 14.6528155003 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -123.583209141974550 @@ 3 2 -123.438254697749315 @@ 3 3 -123.254069241406683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3267 % Double Excitation Contribution (+/-): 0.0629 % / 0.6104 % ||T1||/||T2|| : 12.1461 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 | | 0.835062 | | 3 1 | 2 3 | 64 | | -0.522435 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.030051 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.028530 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.020245 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022279 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.016468 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.018242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.016411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8816 % Double Excitation Contribution (+/-): 0.0919 % / 1.0265 % ||T1||/||T2|| : 9.4027 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 | | 0.523206 | | 3 1 | 2 3 | 64 | | 0.814906 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.027102 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.044511 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.030102 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.028236 | | 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.021580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198878 Printed all double excitations greater than 0.021151 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5667 % Double Excitation Contribution (+/-): 0.0955 % / 1.3378 % ||T1||/||T2|| : 8.2927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.974616 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | -0.039719 | | 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.046294 | | 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.029212 | | 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.027462 | | 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.026122 | | 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.026065 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.030332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198562 Printed all double excitations greater than 0.023944 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= 0.538481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209342 5.696473 2 0.354296 9.640879 3 0.538481 14.652823 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -123.254068966689431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3267 % Double Excitation Contribution (+/-): 0.0629 % / 0.6104 % ||T1||/||T2|| : 12.1461 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 | | 0.835063 | | 3 1 | 2 3 | 64 | | -0.522435 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.030051 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.028530 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.020246 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022279 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.016468 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.018243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.016411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8816 % Double Excitation Contribution (+/-): 0.0919 % / 1.0265 % ||T1||/||T2|| : 9.4027 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 | | 0.523204 | | 3 1 | 2 3 | 64 | | 0.814907 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.027102 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.044511 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.030102 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.028236 | | 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.021580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198878 Printed all double excitations greater than 0.021151 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5667 % Double Excitation Contribution (+/-): 0.0955 % / 1.3378 % ||T1||/||T2|| : 8.2927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 3 | 65 | | 0.974616 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | -0.039719 | | 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | 0.046294 | | 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.029212 | | 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | 0.027462 | | 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | -0.026122 | | 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | 0.026065 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.030332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.198562 Printed all double excitations greater than 0.023944 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= 0.354296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209452 5.699475 2 0.354423 9.644332 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= 0.354423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209452 5.699474 2 0.354423 9.644331 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -123.438127657458992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3311 % Double Excitation Contribution (+/-): 0.0624 % / 0.6064 % ||T1||/||T2|| : 12.1863 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 | | 0.835059 | | 3 1 | 2 3 | 64 | | -0.522518 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.029860 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.028446 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.020194 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022197 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.016462 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.018236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199330 Printed all double excitations greater than 0.016357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8905 % Double Excitation Contribution (+/-): 0.0911 % / 1.0184 % ||T1||/||T2|| : 9.4408 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 | | 0.523203 | | 3 1 | 2 3 | 64 | | 0.814980 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.026964 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021089 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.044288 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.030040 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.028162 | | 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.021498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.198887 Printed all double excitations greater than 0.021067 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209531 5.701640 Converged root to diff. -0.000080 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -123.583018896106211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3338 % Double Excitation Contribution (+/-): 0.0621 % / 0.6040 % ||T1||/||T2|| : 12.2110 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 | | 0.835104 | | 3 1 | 2 3 | 64 | | -0.522493 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.029749 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.028393 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.020161 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.022149 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.016455 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.018232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199333 Printed all double excitations greater than 0.016324 ******************************************************************************* -------------------------- 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= 0.714958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4586975247 12.4817945818 2 0.5927413937 16.1293138019 3 0.6777964552 18.4437797573 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.333852794561167 @@ 4 2 -123.199808925571844 @@ 4 3 -123.114753864147346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3152 % Double Excitation Contribution : 18.6848 % ||T1||/||T2|| : 2.0861 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 | | 0.897026 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.208985 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.191786 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.191786 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.158637 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.088144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.180350 Printed all double excitations greater than 0.086452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.8372 % Double Excitation Contribution : 85.1628 % ||T1||/||T2|| : 0.4174 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 | | -0.086049 | | 3 2 | 1 1 | 49 | | -0.086049 | | 4 1 | 1 3 | 33 | | 0.353510 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.564105 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.446201 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.446201 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.209563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.077038 Printed all double excitations greater than 0.184567 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4111 % Double Excitation Contribution : 97.5889 % ||T1||/||T2|| : 0.1572 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 | | -0.108234 | | 3 2 | 1 1 | 49 | | 0.108234 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.646209 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.646209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9266 Printed all single excitations greater than 0.031055 Printed all double excitations greater than 0.197574 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= 0.677796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458780 12.484033 2 0.593141 16.140179 3 0.678222 18.455354 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= 0.678222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458779 12.484009 2 0.593136 16.140057 3 0.678217 18.455225 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.114333253899986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.3957 % Double Excitation Contribution : 18.6043 % ||T1||/||T2|| : 2.0917 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 | | 0.897479 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.208261 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.191300 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.191300 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.158424 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.088105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.180439 Printed all double excitations greater than 0.086265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.7886 % Double Excitation Contribution : 85.2114 % ||T1||/||T2|| : 0.4166 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 | | -0.086210 | | 3 2 | 1 1 | 49 | | -0.086210 | | 4 1 | 1 3 | 33 | | 0.352689 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.563830 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.446590 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.446590 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.209998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.076912 Printed all double excitations greater than 0.184620 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4218 % Double Excitation Contribution : 97.5782 % ||T1||/||T2|| : 0.1575 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 | | -0.108476 | | 3 2 | 1 1 | 49 | | 0.108476 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.646134 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.646134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9266 Printed all single excitations greater than 0.031124 Printed all double excitations greater than 0.197563 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= 0.593136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458959 12.488906 2 0.594009 16.163803 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= 0.594009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458957 12.488860 2 0.594000 16.163568 Converged root to diff. 0.000009 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.198550095976515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.5698 % Double Excitation Contribution : 18.4302 % ||T1||/||T2|| : 2.1038 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 | | 0.898459 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.206678 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.190249 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.190249 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.157927 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.088044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.180632 Printed all double excitations greater than 0.085861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.6884 % Double Excitation Contribution : 85.3116 % ||T1||/||T2|| : 0.4149 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 | | -0.086591 | | 3 2 | 1 1 | 49 | | -0.086591 | | 4 1 | 1 3 | 33 | | 0.350932 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.563133 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.447365 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.447365 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.211322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.076651 Printed all double excitations greater than 0.184729 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.458957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459221 12.496051 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.459221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459221 12.496038 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.333329355175763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.8246 % Double Excitation Contribution : 18.1754 % ||T1||/||T2|| : 2.1218 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 | | 0.899890 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.204390 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.188689 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.188689 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.157191 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.087943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.180914 Printed all double excitations greater than 0.085265 ******************************************************************************* -------------------------- 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= 0.719882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4603844213 12.5276973729 2 0.5556345857 15.1195861922 3 0.6838271121 18.6078822797 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -123.332165897975727 @@ 4 2 -123.236915733586557 @@ 4 3 -123.108723207229119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8508 % Double Excitation Contribution (+/-): 0.0795 % / 1.0697 % ||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 | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.987981 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.043792 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.038765 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032512 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.029054 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.026905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198847 Printed all double excitations greater than 0.021440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8505 % Double Excitation Contribution (+/-): 0.3470 % / 93.8025 % ||T1||/||T2|| : 0.2493 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 | | -0.143931 | | 2 3 | 2 1 | 81 | | 0.085274 | | 3 2 | 1 1 | 49 | | 0.143931 | | 3 2 | 2 1 | 50 | | -0.085274 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.571381 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.477318 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.477318 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.296018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.048376 Printed all double excitations greater than 0.194061 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.1783 % Double Excitation Contribution (+/-): 0.3068 % / 85.5149 % ||T1||/||T2|| : 0.4065 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 | | -0.241521 | | 3 2 | 1 1 | 49 | | -0.241521 | | 4 1 | 1 3 | 33 | | 0.112702 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.603107 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.603107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9257 Printed all single excitations greater than 0.075308 Printed all double excitations greater than 0.185280 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= 0.683827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460405 12.528251 2 0.556071 15.131468 3 0.684231 18.618867 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= 0.684231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460405 12.528250 2 0.556067 15.131344 3 0.684227 18.618763 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -123.108323364969024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8523 % Double Excitation Contribution (+/-): 0.0794 % / 1.0684 % ||T1||/||T2|| : 9.2805 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 | | 0.987987 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.043759 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.038749 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032506 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.029041 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.026906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.021426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8680 % Double Excitation Contribution (+/-): 0.3462 % / 93.7858 % ||T1||/||T2|| : 0.2497 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 | | -0.144148 | | 2 3 | 2 1 | 81 | | 0.085415 | | 3 2 | 1 1 | 49 | | 0.144148 | | 3 2 | 2 1 | 50 | | -0.085415 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.570958 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.477450 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.477450 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.296221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.048448 Printed all double excitations greater than 0.194043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.2589 % Double Excitation Contribution (+/-): 0.3061 % / 85.4350 % ||T1||/||T2|| : 0.4078 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 | | -0.242322 | | 3 2 | 1 1 | 49 | | -0.242322 | | 4 1 | 1 3 | 33 | | 0.112519 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.602781 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.602781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9256 Printed all single excitations greater than 0.075522 Printed all double excitations greater than 0.185193 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= 0.556067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460482 12.530364 2 0.557531 15.171177 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= 0.557531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460482 12.530360 2 0.557515 15.170767 Converged root to diff. 0.000015 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -123.235034866848608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8587 % Double Excitation Contribution (+/-): 0.0788 % / 1.0625 % ||T1||/||T2|| : 9.3070 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 | | 0.988020 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.043558 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.038665 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032441 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.028962 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.026894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198855 Printed all double excitations greater than 0.021366 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.9349 % Double Excitation Contribution (+/-): 0.3439 % / 93.7212 % ||T1||/||T2|| : 0.2512 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 | | -0.144903 | | 2 3 | 2 1 | 81 | | 0.086044 | | 3 2 | 1 1 | 49 | | 0.144903 | | 3 2 | 2 1 | 50 | | -0.086044 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.569369 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.477825 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.477825 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.297277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.048723 Printed all double excitations greater than 0.193974 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.460482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460536 12.531819 Converged root to diff. -0.000054 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -123.332014426492137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8624 % Double Excitation Contribution (+/-): 0.0785 % / 1.0591 % ||T1||/||T2|| : 9.3222 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 | | 0.988039 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.043455 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.038619 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.032405 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.028920 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.026887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198859 Printed all double excitations greater than 0.021332 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -123.4397706793 Total MP2 energy: -123.7736443514 Total CC2 energy: -123.7754481274 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2773418 | 7.54685 | 60869.491 | 97.35 | | ^1A1 | 2 | 0.3391125 | 9.22772 | 74426.594 | 97.66 | | ^1A1 | 3 | 0.4841356 | 13.17400 | 106255.482 | 97.33 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2535900 | 6.90054 | 55656.575 | 99.48 | | ^3A1 | 2 | 0.3042206 | 8.27826 | 66768.709 | 99.58 | | ^3A1 | 3 | 0.4469554 | 12.16227 | 98095.361 | 99.43 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2716339 | 7.39154 | 59616.760 | 96.67 | | ^1B1 | 2 | 0.4167698 | 11.34088 | 91470.402 | 97.62 | | ^1B1 | 3 | 0.5456967 | 14.84916 | 119766.575 | 96.36 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2080038 | 5.66007 | 45651.558 | 99.66 | | ^3B1 | 2 | 0.3555221 | 9.67425 | 78028.083 | 99.45 | | ^3B1 | 3 | 0.5420390 | 14.74963 | 118963.816 | 99.42 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2716339 | 7.39154 | 59616.760 | 96.67 | | ^1B2 | 2 | 0.4167698 | 11.34088 | 91470.402 | 97.62 | | ^1B2 | 3 | 0.5456967 | 14.84916 | 119766.575 | 96.36 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2080038 | 5.66007 | 45651.558 | 99.66 | | ^3B2 | 2 | 0.3555221 | 9.67425 | 78028.083 | 99.45 | | ^3B2 | 3 | 0.5420390 | 14.74963 | 118963.816 | 99.42 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4763534 | 12.96223 | 104547.477 | 96.15 | | ^1A2 | 2 | 0.7866956 | 21.40708 | 172659.716 | 94.91 | | ^1A2 | 3 | 0.7871016 | 21.41812 | 172748.833 | 95.88 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4631686 | 12.60346 | 101653.762 | 99.54 | | ^3A2 | 2 | 0.7729089 | 21.03192 | 169633.896 | 98.67 | | ^3A2 | 3 | 0.7857151 | 21.38040 | 172444.529 | 98.31 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.4981063156 2 ^1A1 -123.4363356088 3 ^1A1 -123.2913125238 1 ^3A1 -123.5218581111 2 ^3A1 -123.4712275028 3 ^3A1 -123.3284927726 1 ^1B1 -123.5038141781 2 ^1B1 -123.3586783071 3 ^1B1 -123.2297514561 1 ^3B1 -123.5674443232 2 ^3B1 -123.4199260173 3 ^3B1 -123.2334090916 1 ^1B2 -123.5038141781 2 ^1B2 -123.3586783071 3 ^1B2 -123.2297514561 1 ^3B2 -123.5674443232 2 ^3B2 -123.4199260173 3 ^3B2 -123.2334090916 1 ^1A2 -123.2990947660 2 ^1A2 -122.9887525677 3 ^1A2 -122.9883465211 1 ^3A2 -123.3122795053 2 ^3A2 -123.0025392184 3 ^3A2 -122.9897330345 Total SCF energy: -123.4397706793 Total RSTAR energy: -123.7754481274 Total CCSD energy: -123.7831531703 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2765774 | 7.52606 | 60701.733 | 95.79 | | ^1A1 | 2 | 0.3363169 | 9.15165 | 73813.032 | 95.63 | | ^1A1 | 3 | 0.4818937 | 13.11299 | 105763.436 | 95.19 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2546782 | 6.93015 | 55895.400 | 99.20 | | ^3A1 | 2 | 0.3051268 | 8.30292 | 66967.583 | 99.27 | | ^3A1 | 3 | 0.4469365 | 12.16176 | 98091.223 | 99.06 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2693721 | 7.32999 | 59120.337 | 94.56 | | ^1B1 | 2 | 0.4161871 | 11.32503 | 91342.516 | 96.04 | | ^1B1 | 3 | 0.5393037 | 14.67520 | 118363.474 | 91.28 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2093692 | 5.69723 | 45951.231 | 99.41 | | ^3B1 | 2 | 0.3549386 | 9.65837 | 77900.027 | 99.03 | | ^3B1 | 3 | 0.5396349 | 14.68421 | 118436.163 | 98.82 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2693721 | 7.32999 | 59120.337 | 94.56 | | ^1B2 | 2 | 0.4161871 | 11.32503 | 91342.516 | 96.04 | | ^1B2 | 3 | 0.5393037 | 14.67520 | 118363.474 | 91.28 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2093692 | 5.69723 | 45951.231 | 99.41 | | ^3B2 | 2 | 0.3549386 | 9.65837 | 77900.027 | 99.03 | | ^3B2 | 3 | 0.5396349 | 14.68421 | 118436.163 | 98.82 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4641019 | 12.62886 | 101858.599 | 87.07 | | ^1A2 | 2 | 0.6290199 | 17.11650 | 138053.899 | 11.63 | | ^1A2 | 3 | 0.7149580 | 19.45500 | 156915.144 | 5.05 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4611041 | 12.54728 | 101200.652 | 99.01 | | ^3A2 | 2 | 0.5966094 | 16.23457 | 130940.626 | 8.77 | | ^3A2 | 3 | 0.7198823 | 19.58899 | 157995.901 | 28.41 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.5065757228 2 ^1A1 -123.4468362460 3 ^1A1 -123.3012594919 1 ^3A1 -123.5284749863 2 ^3A1 -123.4780264074 3 ^3A1 -123.3362166691 1 ^1B1 -123.5137810926 2 ^1B1 -123.3669660391 3 ^1B1 -123.2438494974 1 ^3B1 -123.5737839531 2 ^3B1 -123.4282145283 3 ^3B1 -123.2435183000 1 ^1B2 -123.5137810926 2 ^1B2 -123.3669660391 3 ^1B2 -123.2438494974 1 ^3B2 -123.5737839531 2 ^3B2 -123.4282145283 3 ^3B2 -123.2435183000 1 ^1A2 -123.3190512406 2 ^1A2 -123.1541333161 3 ^1A2 -123.0681951617 1 ^3A2 -123.3220490674 2 ^3A2 -123.1865437752 3 ^3A2 -123.0632708681 Total SCF energy: -123.4397706793 Total RSTAR energy: -123.7831531703 Total CC3 energy: -123.7925503193 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2749337 | 7.48133 | 60340.968 | 95.15 | | ^1A1 | 2 | 0.3352220 | 9.12185 | 73572.716 | 95.23 | | ^1A1 | 3 | 0.4799583 | 13.06033 | 105338.676 | 94.17 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2536424 | 6.90196 | 55668.079 | 99.08 | | ^3A1 | 2 | 0.3051520 | 8.30361 | 66973.113 | 99.18 | | ^3A1 | 3 | 0.4459276 | 12.13431 | 97869.796 | 98.90 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2681863 | 7.29772 | 58860.088 | 93.92 | | ^1B1 | 2 | 0.4150733 | 11.29472 | 91098.069 | 95.49 | | ^1B1 | 3 | 0.5362913 | 14.59323 | 117702.325 | 88.49 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2095314 | 5.70164 | 45986.831 | 99.33 | | ^3B1 | 2 | 0.3544227 | 9.64433 | 77786.782 | 98.89 | | ^3B1 | 3 | 0.5384814 | 14.65282 | 118182.995 | 98.57 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2681863 | 7.29772 | 58860.088 | 93.92 | | ^1B2 | 2 | 0.4150733 | 11.29472 | 91098.069 | 95.49 | | ^1B2 | 3 | 0.5362913 | 14.59323 | 117702.325 | 88.49 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2095314 | 5.70164 | 45986.831 | 99.33 | | ^3B2 | 2 | 0.3544227 | 9.64433 | 77786.782 | 98.89 | | ^3B2 | 3 | 0.5384814 | 14.65282 | 118182.995 | 98.57 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4592210 | 12.49604 | 100787.351 | 81.82 | | ^1A2 | 2 | 0.5940002 | 16.16357 | 130367.979 | 14.69 | | ^1A2 | 3 | 0.6782171 | 18.45523 | 148851.439 | 2.42 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4605359 | 12.53182 | 101075.944 | 98.86 | | ^3A2 | 2 | 0.5575155 | 15.17077 | 122360.497 | 5.93 | | ^3A2 | 3 | 0.6842270 | 18.61876 | 150170.457 | 14.26 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -123.5176166375 2 ^1A1 -123.4573283571 3 ^1A1 -123.3125919910 1 ^3A1 -123.5389078861 2 ^3A1 -123.4873983623 3 ^3A1 -123.3466227132 1 ^1B1 -123.5243640241 2 ^1B1 -123.3774769701 3 ^1B1 -123.2562590600 1 ^3B1 -123.5830188961 2 ^3B1 -123.4381276575 3 ^3B1 -123.2540689667 1 ^1B2 -123.5243640241 2 ^1B2 -123.3774769701 3 ^1B2 -123.2562590600 1 ^3B2 -123.5830188961 2 ^3B2 -123.4381276575 3 ^3B2 -123.2540689667 1 ^1A2 -123.3333293552 2 ^1A2 -123.1985500960 3 ^1A2 -123.1143332539 1 ^3A2 -123.3320144265 2 ^3A2 -123.2350348668 3 ^3A2 -123.1083233650 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 30926.727 7785.272 Date and time (Linux) : Wed Jan 22 13:52:43 2020 Host name : nazare053.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 8 hours 35 minutes 34 seconds Total wall time used in DALTON: 2 hours 9 minutes 47 seconds Date and time (Linux) : Wed Jan 22 13:52:43 2020 Host name : nazare053.cluster