************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 11:23:51 2020 Host name : nazare089.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.200 ******************************************************************* *********** 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 0.44025908 Isotope 1 5 : 0.00000000 0.00000000 -0.75974092 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 -0.7597409172 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4402590828 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 : 0.635013 0.000000 Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 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 0.635013 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.810664 0.000000 1.000000 0.000000 IC 2.810664 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 179807.69 MHz ( 5.997739 cm-1) @ Nuclear repulsion energy : 37.500000000000 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 0.16362716 0.41589873 1.38728882 Time used in DERHAM is 0.43 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 3.82 seconds Total CPU time used in HERMIT: 4.47 seconds Total wall time used in HERMIT: 1.77 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 -26.396559 -7.903953 -1.761153 -0.722407 -0.299380 -0.101648 Huckel EWMO eigenvalues for symmetry : 2 -0.858140 -0.181760 Huckel EWMO eigenvalues for symmetry : 3 -0.858140 -0.181760 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 11:23:53 2020 Host name : nazare089.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.01 seconds WALL time used in FORMSUP is 0.62 seconds @ 1 -120.799243669 6.79D+00 -1.21D+02 5 1 1 0 Virial theorem: -V/T = 1.943981 @ MULPOP B -0.98; F 0.98; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -121.813217620 2.00D+00 -1.01D+00 5 1 1 0 Virial theorem: -V/T = 1.903912 @ MULPOP B -0.63; F 0.63; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -121.907992988 4.09D-01 -9.48D-02 5 1 1 0 Virial theorem: -V/T = 1.929808 @ MULPOP B -0.63; F 0.63; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -121.915999171 9.12D-02 -8.01D-03 5 1 1 0 Virial theorem: -V/T = 1.926270 @ MULPOP B -0.53; F 0.53; ----------------------------------------------------------------------------- @ 5 -121.916763691 2.02D-02 -7.65D-04 5 1 1 0 Virial theorem: -V/T = 1.926669 @ MULPOP B -0.50; F 0.50; ----------------------------------------------------------------------------- @ 6 -121.916836253 5.27D-03 -7.26D-05 5 1 1 0 Virial theorem: -V/T = 1.926643 @ MULPOP B -0.49; F 0.49; ----------------------------------------------------------------------------- @ 7 -121.916840889 9.62D-04 -4.64D-06 5 1 1 0 Virial theorem: -V/T = 1.926667 @ MULPOP B -0.49; F 0.49; ----------------------------------------------------------------------------- @ 8 -121.916841086 1.28D-04 -1.96D-07 5 1 1 0 Virial theorem: -V/T = 1.926662 @ MULPOP B -0.49; F 0.49; ----------------------------------------------------------------------------- @ 9 -121.916841088 1.48D-05 -2.38D-09 5 1 1 0 Virial theorem: -V/T = 1.926662 @ MULPOP B -0.49; F 0.49; ----------------------------------------------------------------------------- @ 10 -121.916841088 1.54D-06 -2.24D-11 5 1 1 0 Virial theorem: -V/T = 1.926662 @ MULPOP B -0.49; F 0.49; ----------------------------------------------------------------------------- @ 11 -121.916841088 3.14D-07 1.71D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -121.916841088031 3.14D-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 -26.51468922 -7.83186673 -1.88819193 -0.93982035 -0.34538494 0.09406418 0.17173675 0.35644522 0.37922883 0.44807221 0.57727300 0.66045189 0.95191060 1.03557130 1.18571163 1.19961426 1.34696519 1.39301061 1.73540045 2.05998330 2.15161427 2.39914805 2.40904520 2.88592864 2.98791477 2 B1 -1.15498849 0.11396454 0.34430394 0.42593756 0.66309174 0.90282498 1.23261530 1.23301289 1.43543046 1.77131125 2.19906469 2.68636595 3.33491795 3.54956849 3.83367876 3.93905080 4.17377971 4.71371706 5.28315034 5.54383227 6.40588316 3 B2 -1.15498849 0.11396454 0.34430394 0.42593756 0.66309174 0.90282498 1.23261530 1.23301289 1.43543046 1.77131125 2.19906469 2.68636595 3.33491795 3.54956849 3.83367876 3.93905080 4.17377971 4.71371706 5.28315034 5.54383227 6.40588316 4 A2 0.37922883 1.03557130 1.18571163 2.15161427 2.40904520 3.42551689 3.66153970 4.20863438 5.00467421 5.64314449 7.53079597 11.82293079 12.65698066 15.29195635 16.26632192 31.54383856 E(LUMO) : 0.09406418 au (symmetry 1) - E(HOMO) : -0.34538494 au (symmetry 1) ------------------------------------------ gap : 0.43944912 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.104 0.987 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -121.916841088031 @ Nuclear repulsion: 37.500000000000 @ Electronic energy: -159.416841088031 @ Final gradient norm: 0.000000314067 Date and time (Linux) : Wed Jan 22 11:23:54 2020 Host name : nazare089.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s -0.0017 -0.9810 0.0646 -0.0350 -0.0062 0.0919 -0.0847 2 B :s -0.0044 -0.0154 -0.8384 0.7792 -0.6768 0.5248 -0.6228 3 B :s 0.0134 -0.1897 0.1347 0.4139 0.2538 2.1753 -3.2282 4 B :s 0.0015 0.0410 0.5156 -0.5889 -0.0127 -4.3537 6.9053 5 B :s 0.0013 0.0039 0.2437 -0.2580 -0.3609 -6.0600 6.1452 6 B :pz -0.0043 -0.2868 -0.9464 1.3000 0.7352 -0.2029 0.2857 7 B :pz 0.0099 0.0796 0.2724 -0.0434 -0.0433 -1.4381 -0.4866 8 B :pz 0.0026 0.1404 0.4704 -0.6075 -0.2059 2.1524 2.9947 9 B :pz 0.0011 0.0736 0.2410 -0.3379 -0.1024 -0.9990 -1.5421 10 B :dxx -0.0002 0.0013 0.0041 -0.0073 -0.0071 -0.1307 0.1242 11 B :dyy -0.0002 0.0013 0.0041 -0.0073 -0.0071 -0.1307 0.1242 12 B :dzz 0.0001 -0.0182 -0.0276 0.0509 0.0080 -0.1687 0.0884 13 B :dxx -0.0004 0.0086 -0.0022 -0.0030 0.0360 1.1696 -1.3209 14 B :dyy -0.0004 0.0086 -0.0022 -0.0030 0.0360 1.1696 -1.3209 15 B :dzz -0.0001 0.0416 0.0056 -0.0086 0.0529 0.8460 -1.2725 16 B :dxx 0.0000 -0.0001 -0.0010 0.0064 0.0176 1.1959 -1.3503 17 B :dyy 0.0000 -0.0001 -0.0010 0.0064 0.0176 1.1959 -1.3503 18 B :dzz -0.0000 0.0013 -0.0021 0.0096 0.0483 1.1689 -1.3823 19 B :fxxz -0.0003 -0.0096 -0.0099 0.0080 0.0059 0.0107 -0.0192 20 B :fyyz -0.0003 -0.0096 -0.0099 0.0080 0.0059 0.0107 -0.0192 21 B :fzzz -0.0003 -0.0110 -0.0152 0.0158 0.0073 -0.0054 -0.0328 22 B :fxxz -0.0003 0.0032 -0.0036 0.0016 0.0100 -0.2456 -0.2275 23 B :fyyz -0.0003 0.0032 -0.0036 0.0016 0.0100 -0.2456 -0.2275 24 B :fzzz -0.0002 0.0049 -0.0044 0.0027 0.0126 -0.2831 -0.2653 25 B :g500 -0.0000 0.0007 0.0003 -0.0011 -0.0021 -0.0472 0.0509 26 B :g500 -0.0000 0.0014 0.0006 -0.0022 -0.0043 -0.0943 0.1017 27 B :g500 0.0001 -0.0032 -0.0015 0.0053 -0.0029 -0.0860 0.0913 28 B :g500 -0.0000 0.0007 0.0003 -0.0011 -0.0021 -0.0472 0.0509 29 B :g500 0.0001 -0.0032 -0.0015 0.0053 -0.0029 -0.0860 0.0913 30 B :g500 0.0001 -0.0036 -0.0024 0.0063 -0.0007 -0.0407 0.0376 31 F :s -1.0021 0.0087 0.0065 0.0063 0.0013 -0.0079 -0.0078 32 F :s -0.0152 -0.1000 -1.0188 -0.0105 0.1894 0.0490 0.0644 33 F :s -0.0014 -0.0081 0.0053 -0.0112 0.0215 0.1299 0.2196 34 F :s -0.0077 0.2541 0.1579 -0.6873 -0.1035 1.0381 0.2938 35 F :s 0.0083 -0.0974 0.0854 -0.0121 -0.2354 0.6175 -3.1150 36 F :pz 0.0152 0.1017 0.2028 -1.1295 -0.0082 0.1359 0.0250 37 F :pz -0.0069 0.0131 0.0016 -0.0637 -0.0120 0.0165 -0.0779 38 F :pz 0.0014 -0.2332 -0.0894 0.6298 0.1309 -0.5031 0.5214 39 F :pz -0.0041 -0.0134 -0.0378 0.0859 0.1089 -0.1005 0.7986 43 F :dxx 0.0008 0.0065 0.0027 -0.0104 -0.0037 0.0110 0.0111 44 F :dyy 0.0008 0.0065 0.0027 -0.0104 -0.0037 0.0110 0.0111 45 F :dzz 0.0018 -0.0233 -0.0248 0.0354 0.0192 0.0073 0.0362 46 F :dxx -0.0009 0.0113 -0.0020 -0.0506 0.0036 0.1472 0.1998 47 F :dyy -0.0009 0.0113 -0.0020 -0.0506 0.0036 0.1472 0.1998 48 F :dzz -0.0015 0.0310 -0.0046 -0.0924 0.0023 0.1647 0.0794 52 F :fxxz -0.0004 0.0105 0.0040 -0.0343 -0.0037 0.0170 -0.0378 53 F :fyyz -0.0004 0.0105 0.0040 -0.0343 -0.0037 0.0170 -0.0378 54 F :fzzz -0.0004 0.0110 0.0051 -0.0350 -0.0061 0.0212 -0.0190 Orbital 8 9 10 11 12 13 14 1 B :s -0.0155 0.0000 0.2051 -0.1549 -0.2913 -0.1188 0.0000 2 B :s -0.3350 0.0000 0.7198 -0.3324 -1.4068 -1.0821 0.0000 3 B :s -3.6045 -0.0000 6.5101 -7.5161 -11.5493 2.1380 0.0000 4 B :s -20.8718 0.0000 -4.5421 23.6333 -19.8515 42.5118 0.0000 5 B :s -3.0311 -0.0000 -7.8019 7.0119 -0.6586 4.8866 -0.0000 6 B :pz 0.0554 -0.0000 0.2806 -0.5661 -0.3160 -0.2445 -0.0000 7 B :pz -7.0398 -0.0000 -1.4442 -0.6122 -6.6571 13.2043 0.0000 8 B :pz 2.9873 -0.0000 7.3483 9.3042 11.0156 -9.0011 -0.0000 9 B :pz -0.3505 0.0000 -1.1229 -1.1701 0.4268 0.7401 0.0000 10 B :dxx -0.0023 -0.1388 -0.3131 0.2843 0.2807 0.2364 -0.2733 11 B :dyy -0.0023 0.1388 -0.3131 0.2843 0.2807 0.2364 0.2733 12 B :dzz -0.1703 -0.0000 -0.2909 0.2047 0.7834 0.3209 0.0000 13 B :dxx 0.8398 0.7582 2.5284 -3.0360 -1.6463 -2.7589 2.1340 14 B :dyy 0.8398 -0.7582 2.5284 -3.0360 -1.6463 -2.7589 -2.1340 15 B :dzz -0.8207 0.0000 2.2667 -2.7977 -3.7355 0.8347 0.0000 16 B :dxx 1.6955 -0.6629 1.8152 -2.5163 0.4192 -2.5178 -0.5199 17 B :dyy 1.6955 0.6629 1.8152 -2.5163 0.4192 -2.5178 0.5199 18 B :dzz 0.3182 -0.0000 2.8577 -2.0550 2.6138 -1.5768 -0.0000 19 B :fxxz 0.0643 -0.0055 -0.0076 -0.0687 -0.0847 -0.0711 0.0191 20 B :fyyz 0.0643 0.0055 -0.0076 -0.0687 -0.0847 -0.0711 -0.0191 21 B :fzzz -0.0111 0.0000 -0.0044 -0.0835 0.0290 0.0514 0.0000 22 B :fxxz -1.1288 -0.0313 -0.4254 -0.5362 -2.2412 2.5666 0.2792 23 B :fyyz -1.1288 0.0313 -0.4254 -0.5362 -2.2412 2.5666 -0.2792 24 B :fzzz -1.3407 0.0000 -0.3899 -0.5785 -1.8655 2.9163 0.0000 25 B :g500 -0.0243 -0.0639 -0.1054 0.1168 0.0641 0.1097 -0.1584 26 B :g500 -0.0486 -0.0000 -0.2109 0.2335 0.1282 0.2195 0.0000 27 B :g500 -0.0012 -0.0693 -0.1964 0.2024 0.3035 0.0759 -0.1250 28 B :g500 -0.0243 0.0639 -0.1054 0.1168 0.0641 0.1097 0.1584 29 B :g500 -0.0012 0.0693 -0.1964 0.2024 0.3035 0.0759 0.1250 30 B :g500 0.0109 -0.0000 -0.0846 0.0856 0.2876 -0.0157 -0.0000 31 F :s 0.0290 -0.0000 -0.0459 -0.0386 0.0128 -0.0295 -0.0000 32 F :s 0.0563 -0.0000 -0.3651 -0.3452 0.0956 -0.2534 0.0000 33 F :s -0.2873 -0.0000 0.5648 0.6291 -0.6245 0.1010 -0.0000 34 F :s 2.2044 0.0000 1.6463 1.1374 -2.6874 -3.4582 -0.0000 35 F :s 24.9045 -0.0000 -10.8180 -13.4731 35.1225 -40.6182 -0.0000 36 F :pz 0.1765 0.0000 -0.2321 0.0060 0.1290 0.1813 0.0000 37 F :pz -0.0001 0.0000 -0.0138 -0.1511 -0.0948 0.0847 -0.0000 38 F :pz -2.0558 -0.0000 -0.1583 1.1377 -0.9623 2.8871 0.0000 39 F :pz -4.1345 0.0000 0.4570 1.6517 -14.3838 6.3148 0.0000 40 F :dxx -0.0111 -0.0013 0.0148 0.0171 -0.0070 0.0092 0.0060 41 F :dyy -0.0111 0.0013 0.0148 0.0171 -0.0070 0.0092 -0.0060 42 F :dzz -0.0106 0.0000 0.0181 0.0040 -0.0026 0.0099 0.0000 43 F :dxx -0.0221 -0.0041 0.0398 0.0457 -0.0350 0.0166 0.0117 44 F :dyy -0.0221 0.0041 0.0398 0.0457 -0.0350 0.0166 -0.0117 45 F :dzz -0.0069 0.0000 0.0390 0.0500 -0.0994 -0.0442 -0.0000 46 F :dxx -0.4121 0.0125 0.6651 0.7047 -0.9195 0.4143 -0.1063 47 F :dyy -0.4121 -0.0125 0.6651 0.7047 -0.9195 0.4143 0.1063 48 F :dzz -0.2347 0.0000 0.6897 0.4624 -0.0749 0.1927 -0.0000 52 F :fxxz 0.0530 -0.0044 -0.0097 -0.0940 -0.0905 -0.0464 0.0172 53 F :fyyz 0.0530 0.0044 -0.0097 -0.0940 -0.0905 -0.0464 -0.0172 54 F :fzzz 0.0652 0.0000 -0.0068 -0.0503 -0.1116 -0.0863 -0.0000 56 F :g500 -0.0091 -0.0000 0.0105 0.0145 -0.0080 0.0072 -0.0000 57 F :g500 -0.0049 -0.0001 0.0134 0.0084 -0.0058 0.0021 0.0015 59 F :g500 -0.0049 0.0001 0.0134 0.0084 -0.0058 0.0021 -0.0015 Orbital 15 10 B :dxx -0.2584 11 B :dyy 0.2584 13 B :dxx 1.0726 14 B :dyy -1.0726 16 B :dxx -0.2495 17 B :dyy 0.2495 19 B :fxxz -0.0605 20 B :fyyz 0.0605 22 B :fxxz -0.6212 23 B :fyyz 0.6212 25 B :g500 -0.0955 27 B :g500 -0.1834 28 B :g500 0.0955 29 B :g500 0.1834 46 F :dxx 0.4274 47 F :dyy -0.4274 52 F :fxxz -0.0662 53 F :fyyz 0.0662 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px 0.9118 -0.0418 0.3173 -0.2468 -0.9128 -0.9176 -0.0000 2 B :px -0.2022 -0.5999 -1.5066 -0.2629 -3.6055 -0.1189 -0.0000 3 B :px -0.4907 2.5190 2.0031 8.9554 0.2961 11.3295 0.0000 4 B :px -0.2268 -1.5472 -0.7827 -1.3751 -0.4321 -0.5722 -0.0000 5 B :dxz 0.0498 0.0109 -0.3629 0.3416 -0.1963 -0.2528 -0.0000 6 B :dxz 0.0404 0.0004 0.7430 -0.4421 -2.0414 3.8967 -0.0000 7 B :dxz 0.0002 -0.0877 -1.3583 1.4969 -2.3771 1.1250 -0.0000 8 B :fxxx 0.0085 -0.0165 0.0116 -0.0796 0.0331 -0.0911 0.0266 9 B :fxyy 0.0085 -0.0165 0.0116 -0.0796 0.0331 -0.0911 -0.0798 10 B :fxzz 0.0283 -0.0134 -0.0688 0.0057 -0.1090 -0.0133 0.0000 11 B :fxxx 0.0136 -0.2685 -0.2328 -0.7641 -0.5262 -0.8333 -0.2179 12 B :fxyy 0.0136 -0.2685 -0.2328 -0.7641 -0.5262 -0.8333 0.6537 13 B :fxzz 0.0218 -0.2864 -0.4566 -0.5401 -1.0788 -0.4950 -0.0000 14 B :g500 -0.0003 -0.0016 -0.1076 0.0872 0.0483 -0.2343 -0.0054 15 B :g500 -0.0003 -0.0016 -0.1076 0.0872 0.0483 -0.2343 0.0161 16 B :g500 0.0045 -0.0028 -0.1343 0.1111 0.0054 -0.2238 -0.0000 17 F :px 0.9440 0.1684 -0.1569 -0.3436 0.0772 0.4149 -0.0000 18 F :px -0.0000 -0.0316 -0.1246 0.0328 -0.2082 -0.0566 0.0000 19 F :px -0.1514 0.1480 1.2565 -1.0340 2.4361 -0.4678 0.0000 20 F :px -0.1347 0.1386 1.0988 -2.1551 7.0309 -5.9265 0.0000 21 F :dxz -0.0070 -0.0005 -0.0080 0.0082 -0.0068 0.0179 0.0000 22 F :dxz -0.0450 -0.0058 -0.0079 0.0119 0.0528 -0.0365 -0.0000 23 F :dxz -0.0110 -0.0040 -0.3347 0.4187 -0.7467 0.6056 -0.0000 27 F :fxxx 0.0028 -0.0141 -0.0541 0.0169 -0.0923 -0.0230 0.0012 28 F :fxyy 0.0028 -0.0141 -0.0541 0.0169 -0.0923 -0.0230 -0.0035 29 F :fxzz 0.0131 -0.0153 -0.0348 -0.0264 -0.0213 -0.1011 -0.0000 32 F :g500 -0.0013 0.0004 -0.0052 0.0094 -0.0132 0.0125 0.0000 Orbital 8 9 10 11 1 B :px -0.0914 0.9600 0.6298 0.0130 2 B :px -3.1686 -5.4036 4.1849 -4.1124 3 B :px -7.9016 4.4222 5.3053 -8.5048 4 B :px 0.5687 -1.0551 -0.3894 0.3856 5 B :dxz -1.5601 -0.0571 -0.3468 -0.3904 6 B :dxz 3.0085 -4.0326 8.3438 -2.3706 7 B :dxz -1.7804 -1.5733 0.9395 -0.8264 8 B :fxxx 0.1791 -0.0196 -0.1032 0.2516 9 B :fxyy 0.1791 -0.0196 -0.1032 0.2516 10 B :fxzz -0.1848 -0.2431 0.2248 0.1107 11 B :fxxx 0.9166 -1.1146 -0.4562 0.8737 12 B :fxyy 0.9166 -1.1146 -0.4562 0.8737 13 B :fxzz -0.1077 -2.5838 1.4990 0.8742 14 B :g500 -0.4302 0.1280 -0.4344 0.1074 15 B :g500 -0.4302 0.1280 -0.4344 0.1074 16 B :g500 -0.5422 0.0105 -0.2768 0.1659 17 F :px -0.3086 0.0957 -0.5317 0.4502 18 F :px -0.4669 -1.1272 1.5869 0.9114 19 F :px 5.3869 7.1033 -10.4548 -1.6630 20 F :px 3.6825 6.1120 -5.5273 4.4978 21 F :dxz -0.0236 -0.0311 0.0271 -0.0501 22 F :dxz 0.0174 -0.0216 -0.0992 -0.0070 23 F :dxz -1.4836 -0.9680 0.4712 -2.7604 24 F :fxxx -0.0041 -0.0112 0.0167 0.0152 25 F :fxyy -0.0041 -0.0112 0.0167 0.0152 26 F :fxzz 0.0029 -0.0038 0.0166 0.0084 27 F :fxxx -0.2029 -0.4590 0.6805 0.3435 28 F :fxyy -0.2029 -0.4590 0.6805 0.3435 29 F :fxzz -0.0789 -0.4254 0.6168 0.6584 30 F :g500 -0.0167 -0.0120 0.0376 -0.0101 31 F :g500 -0.0167 -0.0120 0.0376 -0.0101 32 F :g500 -0.0313 -0.0139 0.0345 -0.0379 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py 0.9118 -0.0418 0.3173 -0.2468 -0.9128 -0.9176 -0.0000 2 B :py -0.2022 -0.5999 -1.5066 -0.2629 -3.6055 -0.1189 -0.0000 3 B :py -0.4907 2.5190 2.0031 8.9554 0.2961 11.3295 0.0000 4 B :py -0.2268 -1.5472 -0.7827 -1.3751 -0.4321 -0.5722 0.0000 5 B :dyz 0.0498 0.0109 -0.3629 0.3416 -0.1963 -0.2528 -0.0000 6 B :dyz 0.0404 0.0004 0.7430 -0.4421 -2.0414 3.8967 -0.0000 7 B :dyz 0.0002 -0.0877 -1.3583 1.4969 -2.3771 1.1250 -0.0000 8 B :fxxy 0.0085 -0.0165 0.0116 -0.0796 0.0331 -0.0911 -0.0798 9 B :fyyy 0.0085 -0.0165 0.0116 -0.0796 0.0331 -0.0911 0.0266 10 B :fyzz 0.0283 -0.0134 -0.0688 0.0057 -0.1090 -0.0133 -0.0000 11 B :fxxy 0.0136 -0.2685 -0.2328 -0.7641 -0.5262 -0.8333 0.6537 12 B :fyyy 0.0136 -0.2685 -0.2328 -0.7641 -0.5262 -0.8333 -0.2179 13 B :fyzz 0.0218 -0.2864 -0.4566 -0.5401 -1.0788 -0.4950 -0.0000 14 B :g500 -0.0003 -0.0016 -0.1076 0.0872 0.0483 -0.2343 0.0161 15 B :g500 -0.0003 -0.0016 -0.1076 0.0872 0.0483 -0.2343 -0.0054 16 B :g500 0.0045 -0.0028 -0.1343 0.1111 0.0054 -0.2238 0.0000 17 F :py 0.9440 0.1684 -0.1569 -0.3436 0.0772 0.4149 -0.0000 18 F :py -0.0000 -0.0316 -0.1246 0.0328 -0.2082 -0.0566 0.0000 19 F :py -0.1514 0.1480 1.2565 -1.0340 2.4361 -0.4678 0.0000 20 F :py -0.1347 0.1386 1.0988 -2.1551 7.0309 -5.9265 0.0000 21 F :dyz -0.0070 -0.0005 -0.0080 0.0082 -0.0068 0.0179 0.0000 22 F :dyz -0.0450 -0.0058 -0.0079 0.0119 0.0528 -0.0365 0.0000 23 F :dyz -0.0110 -0.0040 -0.3347 0.4187 -0.7467 0.6056 -0.0000 27 F :fxxy 0.0028 -0.0141 -0.0541 0.0169 -0.0923 -0.0230 -0.0035 28 F :fyyy 0.0028 -0.0141 -0.0541 0.0169 -0.0923 -0.0230 0.0012 29 F :fyzz 0.0131 -0.0153 -0.0348 -0.0264 -0.0213 -0.1011 0.0000 32 F :g500 -0.0013 0.0004 -0.0052 0.0094 -0.0132 0.0125 0.0000 Orbital 8 9 10 11 1 B :py -0.0914 0.9600 0.6298 0.0130 2 B :py -3.1686 -5.4036 4.1849 -4.1124 3 B :py -7.9016 4.4222 5.3053 -8.5048 4 B :py 0.5687 -1.0551 -0.3894 0.3856 5 B :dyz -1.5601 -0.0571 -0.3468 -0.3904 6 B :dyz 3.0085 -4.0326 8.3438 -2.3706 7 B :dyz -1.7804 -1.5733 0.9395 -0.8264 8 B :fxxy 0.1791 -0.0196 -0.1032 0.2516 9 B :fyyy 0.1791 -0.0196 -0.1032 0.2516 10 B :fyzz -0.1848 -0.2431 0.2248 0.1107 11 B :fxxy 0.9166 -1.1146 -0.4562 0.8737 12 B :fyyy 0.9166 -1.1146 -0.4562 0.8737 13 B :fyzz -0.1077 -2.5838 1.4990 0.8742 14 B :g500 -0.4302 0.1280 -0.4344 0.1074 15 B :g500 -0.4302 0.1280 -0.4344 0.1074 16 B :g500 -0.5422 0.0105 -0.2768 0.1659 17 F :py -0.3086 0.0957 -0.5317 0.4502 18 F :py -0.4669 -1.1272 1.5869 0.9114 19 F :py 5.3869 7.1033 -10.4548 -1.6630 20 F :py 3.6825 6.1120 -5.5273 4.4978 21 F :dyz -0.0236 -0.0311 0.0271 -0.0501 22 F :dyz 0.0174 -0.0216 -0.0992 -0.0070 23 F :dyz -1.4836 -0.9680 0.4712 -2.7604 24 F :fxxy -0.0041 -0.0112 0.0167 0.0152 25 F :fyyy -0.0041 -0.0112 0.0167 0.0152 26 F :fyzz 0.0029 -0.0038 0.0166 0.0084 27 F :fxxy -0.2029 -0.4590 0.6805 0.3435 28 F :fyyy -0.2029 -0.4590 0.6805 0.3435 29 F :fyzz -0.0789 -0.4254 0.6168 0.6584 30 F :g500 -0.0167 -0.0120 0.0376 -0.0101 31 F :g500 -0.0167 -0.0120 0.0376 -0.0101 32 F :g500 -0.0313 -0.0139 0.0345 -0.0379 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :dxy 0.2776 -0.5466 -0.5169 -0.0902 -1.7874 -0.0000 0.4976 2 B :dxy -1.5165 4.2680 2.1452 3.9296 5.8432 0.0000 -0.1659 3 B :dxy 1.3258 -1.0399 -0.4990 -0.4209 -0.7618 -0.0000 0.0526 4 B :fxyz 0.0109 0.0381 -0.1210 0.5911 -0.4569 -0.0000 0.0237 5 B :fxyz 0.0626 0.5584 -1.2424 1.1656 -0.5373 -0.0000 0.7902 6 B :g500 0.1278 -0.3168 -0.1910 -0.2381 -0.6901 -0.2893 -0.0100 7 B :g500 0.1278 -0.3168 -0.1910 -0.2381 -0.6901 0.2893 -0.0100 8 B :g500 0.1386 -0.2500 -0.3669 0.0894 -0.8869 -0.0000 1.0077 9 F :dxy 0.0027 0.0120 -0.0003 -0.0333 0.0010 -0.0000 -0.0436 10 F :dxy 0.0082 0.0234 -0.0027 -0.0634 -0.0341 0.0000 0.0981 11 F :dxy -0.0249 -0.2126 0.8548 -3.0087 1.6427 0.0000 -1.6174 12 F :fxyz -0.0019 -0.0051 0.0114 -0.0219 0.0240 -0.0000 -0.0135 13 F :fxyz 0.0089 0.0344 -0.1324 0.3903 -0.2311 -0.0000 0.3020 14 F :g500 -0.0002 0.0020 -0.0002 0.0032 0.0001 0.0038 -0.0407 15 F :g500 -0.0002 0.0020 -0.0002 0.0032 0.0001 -0.0038 -0.0407 16 F :g500 0.0001 0.0030 0.0042 -0.0299 0.0170 0.0000 -0.0382 Orbital 8 9 10 1 B :dxy 0.7833 0.0980 -0.8599 2 B :dxy 2.1925 -5.2890 -0.8487 3 B :dxy -0.1265 0.5083 0.0287 4 B :fxyz 2.1173 0.6395 -0.4254 5 B :fxyz 0.7248 0.1295 -0.4894 6 B :g500 -0.1580 0.6989 -0.0195 7 B :g500 -0.1580 0.6989 -0.0195 8 B :g500 0.8742 0.8956 0.0528 9 F :dxy -0.0128 -0.0394 -0.1474 10 F :dxy 0.2953 0.0472 -0.0260 11 F :dxy -3.5984 -0.8605 1.9565 12 F :fxyz -0.0315 -0.0123 0.0900 13 F :fxyz 0.6971 0.4154 -1.4035 14 F :g500 -0.0299 -0.0238 -0.0912 15 F :g500 -0.0299 -0.0238 -0.0912 16 F :g500 -0.0975 -0.0359 -0.0660 Total CPU time used in SIRIUS : 2.18 seconds Total wall time used in SIRIUS : 1.01 seconds Date and time (Linux) : Wed Jan 22 11:23:54 2020 Host name : nazare089.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.5147 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.8319 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 : -122.2467048315045730 Iter. 1: Coupled cluster CC2 energy : -122.2466870896964082 Iter. 2: Coupled cluster CC2 energy : -122.2480737755773532 Iter. 3: Coupled cluster CC2 energy : -122.2481915342881962 Iter. 4: Coupled cluster CC2 energy : -122.2481459469004932 Iter. 5: Coupled cluster CC2 energy : -122.2481425789605680 Iter. 6: Coupled cluster CC2 energy : -122.2481445465850243 Iter. 7: Coupled cluster CC2 energy : -122.2481445234673600 Iter. 8: Coupled cluster CC2 energy : -122.2481444710264071 Iter. 9: Coupled cluster CC2 energy : -122.2481444855896768 Iter. 10: Coupled cluster CC2 energy : -122.2481444870943648 CC2 energy converged to within 0.10D-07 is -122.248144487094 Final 2-norm of the CC vector function: 1.74738717D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -121.9168410880 Total MP2 energy: -122.2467048315 Total CC2 energy: -122.2481444871 +--------------------------------------------+ ! 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 0.2594052837 7.0587768410 2 0.3333033230 9.0696447802 3 0.4796895168 13.0530157421 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -121.988739203388477 @@ 1 2 -121.914841164109234 @@ 1 3 -121.768454970333750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5176 % Double Excitation Contribution : 2.4824 % ||T1||/||T2|| : 6.2676 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 | | 0.973784 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.073644 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.055178 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.052660 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.043930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197502 Printed all double excitations greater than 0.031511 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7158 % Double Excitation Contribution : 2.2842 % ||T1||/||T2|| : 6.5406 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 | | 0.976206 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.057370 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.085440 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.036660 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.039131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.197703 Printed all double excitations greater than 0.030227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4603 % Double Excitation Contribution : 2.5397 % ||T1||/||T2|| : 6.1947 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 | | 0.976386 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.038076 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.074201 | | 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | 0.034277 | | 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | 0.034838 | | 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | -0.046697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197444 Printed all double excitations greater than 0.031873 -------------------------- 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 0.2399657240 6.5297995123 2 0.2981748840 8.1137513314 3 0.4434048560 12.0656598964 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.008178763118721 @@ 1 2 -121.949969603054626 @@ 1 3 -121.804739631122175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4959 % Double Excitation Contribution (+/-): 0.0825 % / 0.4216 % ||T1||/||T2|| : 14.0485 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 | | 0.958828 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.028392 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.025253 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.016825 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.014814 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.019031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.199495 Printed all double excitations greater than 0.014200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5905 % Double Excitation Contribution (+/-): 0.0516 % / 0.3579 % ||T1||/||T2|| : 15.5944 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 | | 0.964687 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.030104 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.017355 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.014648 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.022862 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | 0.013109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.199590 Printed all double excitations greater than 0.012799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5031 % Double Excitation Contribution (+/-): 0.0704 % / 0.4265 % ||T1||/||T2|| : 14.1503 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 | | 0.965541 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.034492 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.022613 | | 1 1 1 1 | 8 3 3 3 | 118 113 | (-) 7016 | 0.014232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.199502 Printed all double excitations greater than 0.014099 ******************************************************************************* -------------------------- 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 0.2663099056 7.2466611605 2 0.4486179714 12.2075159837 3 0.5346717926 14.5491595738 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -121.981834581482417 @@ 2 2 -121.799526515677996 @@ 2 3 -121.713472694526629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7116 % Double Excitation Contribution : 3.2884 % ||T1||/||T2|| : 5.4231 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 | | 0.974948 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.085142 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.081074 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.063621 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.040862 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.043416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.196684 Printed all double excitations greater than 0.036268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6984 % Double Excitation Contribution : 2.3016 % ||T1||/||T2|| : 6.5152 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 | | 0.977233 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.046220 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.041564 | | 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | -0.035386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.197685 Printed all double excitations greater than 0.030342 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6491 % Double Excitation Contribution : 3.3509 % ||T1||/||T2|| : 5.3705 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 | | 0.969450 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.073453 | | 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.063088 | | 2 1 1 1 | 13 35 2 2 | 44 90 | 14640 | 0.045727 | | 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.057900 | | 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | 0.046703 | | 2 1 1 1 | 19 35 2 2 | 50 90 | 14646 | 0.041540 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.038781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.196621 Printed all double excitations greater than 0.036611 ******************************************************************************* -------------------------- 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 0.2266792433 6.1682559828 2 0.3772203644 10.2646882662 3 0.5245622030 14.2740636474 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.021465243758186 @@ 2 2 -121.870924122743148 @@ 2 3 -121.723582284110321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6187 % Double Excitation Contribution (+/-): 0.0534 % / 0.3279 % ||T1||/||T2|| : 16.1629 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 | | 0.909238 | | 2 1 | 2 3 | 64 | | -0.360360 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.020179 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.024361 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.015327 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.015063 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.013232 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.013842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199618 Printed all double excitations greater than 0.012350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5206 % Double Excitation Contribution (+/-): 0.0678 % / 0.4116 % ||T1||/||T2|| : 14.4076 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 | | 0.379972 | | 2 1 | 2 3 | 64 | | 0.886426 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.017025 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.024159 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.020391 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.017189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.199520 Printed all double excitations greater than 0.013848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4289 % Double Excitation Contribution (+/-): 0.0727 % / 0.4984 % ||T1||/||T2|| : 13.1951 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 | | 0.961017 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.024784 | | 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.031492 | | 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.018568 | | 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.016524 | | 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | -0.015255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.199428 Printed all double excitations greater than 0.015114 ******************************************************************************* -------------------------- 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 0.2663099056 7.2466611605 2 0.4486179714 12.2075159837 3 0.5346717926 14.5491595738 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -121.981834581482374 @@ 3 2 -121.799526515677968 @@ 3 3 -121.713472694525848 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7116 % Double Excitation Contribution : 3.2884 % ||T1||/||T2|| : 5.4231 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 | | 0.974948 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.085142 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.081074 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.063621 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.040862 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.043416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.196684 Printed all double excitations greater than 0.036268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6984 % Double Excitation Contribution : 2.3016 % ||T1||/||T2|| : 6.5152 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 | | 0.977233 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.046220 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.041564 | | 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | -0.035386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.197685 Printed all double excitations greater than 0.030342 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6491 % Double Excitation Contribution : 3.3509 % ||T1||/||T2|| : 5.3705 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 | | 0.969450 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.073453 | | 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.063088 | | 3 1 1 1 | 13 35 2 2 | 44 90 | 14640 | 0.045727 | | 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.057900 | | 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | 0.046703 | | 3 1 1 1 | 19 35 2 2 | 50 90 | 14646 | 0.041540 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.038781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.196621 Printed all double excitations greater than 0.036611 ******************************************************************************* -------------------------- 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 0.2266792433 6.1682559828 2 0.3772203644 10.2646882662 3 0.5245622030 14.2740636474 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.021465243758172 @@ 3 2 -121.870924122743048 @@ 3 3 -121.723582284109710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6187 % Double Excitation Contribution (+/-): 0.0534 % / 0.3279 % ||T1||/||T2|| : 16.1629 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 | | 0.909238 | | 3 1 | 2 3 | 64 | | -0.360360 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.020179 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.024361 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.015327 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.015063 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.013232 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.013842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199618 Printed all double excitations greater than 0.012350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5206 % Double Excitation Contribution (+/-): 0.0678 % / 0.4116 % ||T1||/||T2|| : 14.4076 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 | | 0.379972 | | 3 1 | 2 3 | 64 | | 0.886426 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.017025 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.024159 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.020391 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.017189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.199520 Printed all double excitations greater than 0.013848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4289 % Double Excitation Contribution (+/-): 0.0727 % / 0.4984 % ||T1||/||T2|| : 13.1951 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 | | 0.961017 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.024784 | | 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.031492 | | 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.018568 | | 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.016524 | | 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | -0.015255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.199428 Printed all double excitations greater than 0.015114 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4688583675 12.7582851781 2 0.9165941404 24.9417953197 3 0.9259620190 25.1967082634 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -121.779286119594218 @@ 4 2 -121.331550346670980 @@ 4 3 -121.322182468074473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3911 % Double Excitation Contribution : 3.6089 % ||T1||/||T2|| : 5.1681 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 | | 0.978819 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.071742 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.038712 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.038713 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.038579 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.066104 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.054425 | | 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.064067 | | 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | 0.040482 | | 4 1 1 1 | 12 13 1 2 | 12 68 | 34278 | 0.040249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.196358 Printed all double excitations greater than 0.037994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.8553 % Double Excitation Contribution : 89.1447 % ||T1||/||T2|| : 0.3490 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 | | -0.215363 | | 3 2 | 1 1 | 49 | | -0.215363 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.941429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.065895 Printed all double excitations greater than 0.188833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7739 % Double Excitation Contribution : 5.2261 % ||T1||/||T2|| : 4.2585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.963622 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 35 1 1 | 4 35 | 30640 | 0.047464 | | 4 1 1 1 | 8 35 1 1 | 8 35 | 30644 | -0.050814 | | 3 1 2 1 | 14 34 1 1 | 62 34 | 30588 | 0.049526 | | 3 1 2 1 | 12 35 1 1 | 60 35 | 30696 | -0.054005 | | 2 1 3 1 | 12 35 1 1 | 91 35 | 30727 | -0.054005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.194704 Printed all double excitations greater than 0.045721 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4555018900 12.3948369375 2 0.9152078145 24.9040714720 3 0.9260618842 25.1994257328 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -121.792642597083329 @@ 4 2 -121.332936672605186 @@ 4 3 -121.322082602906804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5553 % Double Excitation Contribution (+/-): 0.0601 % / 0.3846 % ||T1||/||T2|| : 14.9617 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 | | 0.991594 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.023581 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.024511 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.019090 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.015209 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | -0.016159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199555 Printed all double excitations greater than 0.013338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.1434 % Double Excitation Contribution (+/-): 0.1421 % / 72.7144 % ||T1||/||T2|| : 0.6104 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 | | -0.352985 | | 3 2 | 1 1 | 49 | | 0.352987 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.850728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.104199 Printed all double excitations greater than 0.170712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0904 % Double Excitation Contribution (+/-): 0.6036 % / 1.3060 % ||T1||/||T2|| : 7.1671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | -0.978973 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 63 32 | (-) 5147 | 0.013553 | | 3 2 1 1 | 2 1 3 2 | 64 32 | (-) 5148 | -0.010665 | | 3 2 1 1 | 3 1 3 2 | 65 32 | (-) 5149 | -0.006836 | | 3 2 1 1 | 2 2 3 2 | 64 33 | (-) 5312 | 0.008063 | | 3 2 1 1 | 1 3 3 2 | 63 34 | (-) 5475 | -0.006568 | | 3 2 1 1 | 2 3 3 2 | 64 34 | (-) 5476 | 0.005658 | | 3 2 1 1 | 3 3 3 2 | 65 34 | (-) 5477 | 0.005813 | | 3 2 1 1 | 1 6 3 2 | 63 37 | (-) 5967 | -0.006128 | | 3 2 1 1 | 2 6 3 2 | 64 37 | (-) 5968 | 0.007101 | | 3 2 1 1 | 1 1 2 3 | 32 63 | (-) 10200 | -0.013555 | | 3 2 1 1 | 2 1 2 3 | 33 63 | (+) 10201 | -0.005687 | | 3 2 1 1 | 3 1 2 3 | 34 63 | (-) 10202 | 0.006568 | | 3 2 1 1 | 6 1 2 3 | 37 63 | (-) 10205 | 0.006128 | | 3 2 1 1 | 1 2 2 3 | 32 64 | (+) 10364 | 0.005687 | | 3 2 1 1 | 1 2 2 3 | 32 64 | (-) 10364 | 0.010665 | | 3 2 1 1 | 2 2 2 3 | 33 64 | (-) 10365 | -0.008063 | | 3 2 1 1 | 3 2 2 3 | 34 64 | (-) 10366 | -0.005658 | | 3 2 1 1 | 6 2 2 3 | 37 64 | (+) 10369 | -0.005785 | | 3 2 1 1 | 6 2 2 3 | 37 64 | (-) 10369 | -0.007101 | | 3 2 1 1 | 1 3 2 3 | 32 65 | (-) 10528 | 0.006836 | | 3 2 1 1 | 3 3 2 3 | 34 65 | (-) 10530 | -0.005813 | | 3 2 1 1 | 2 6 2 3 | 33 68 | (+) 11021 | 0.005785 | | 1 2 3 1 | 40 1 1 2 | 149 32 | (+) 5233 | 0.015448 | | 1 2 3 1 | 40 2 1 2 | 149 33 | (+) 5397 | -0.012228 | | 1 2 3 1 | 40 3 1 2 | 149 34 | (+) 5561 | -0.023056 | | 1 2 3 1 | 40 5 1 2 | 149 36 | (+) 5889 | 0.019236 | | 1 2 3 1 | 40 7 1 2 | 149 38 | (+) 6217 | -0.012914 | | 1 2 3 1 | 40 9 1 2 | 149 40 | (+) 6545 | -0.009531 | | 1 2 3 1 | 40 10 1 2 | 149 41 | (+) 6709 | 0.008172 | | 1 2 3 1 | 40 11 1 2 | 149 42 | (+) 6873 | -0.007620 | | 3 1 1 2 | 1 1 2 1 | 32 94 | (+) 15284 | 0.015448 | | 3 1 1 2 | 2 1 2 1 | 33 94 | (+) 15285 | -0.012228 | | 3 1 1 2 | 3 1 2 1 | 34 94 | (+) 15286 | -0.023056 | | 3 1 1 2 | 5 1 2 1 | 36 94 | (+) 15288 | 0.019236 | | 3 1 1 2 | 7 1 2 1 | 38 94 | (+) 15290 | -0.012914 | | 3 1 1 2 | 9 1 2 1 | 40 94 | (+) 15292 | -0.009531 | | 3 1 1 2 | 10 1 2 1 | 41 94 | (+) 15293 | 0.008173 | | 3 1 1 2 | 11 1 2 1 | 42 94 | (+) 15294 | 0.007620 | | 4 1 1 1 | 4 34 1 1 | 4 34 | (-) 30530 | -0.005619 | | 4 1 1 1 | 7 34 1 1 | 7 34 | (+) 30533 | -0.009159 | | 4 1 1 1 | 7 34 1 1 | 7 34 | (-) 30533 | 0.010094 | | 4 1 1 1 | 8 34 1 1 | 8 34 | (-) 30534 | 0.009590 | | 4 1 1 1 | 10 34 1 1 | 10 34 | (-) 30536 | 0.008659 | | 4 1 1 1 | 14 34 1 1 | 14 34 | (+) 30540 | 0.007478 | | 4 1 1 1 | 14 34 1 1 | 14 34 | (-) 30540 | -0.011393 | | 4 1 1 1 | 16 34 1 1 | 16 34 | (+) 30542 | -0.006543 | | 4 1 1 1 | 1 34 2 1 | 17 34 | (-) 30543 | 0.006831 | | 4 1 1 1 | 5 34 2 1 | 21 34 | (-) 30547 | 0.008397 | | 4 1 1 1 | 4 35 1 1 | 4 35 | (-) 30640 | 0.024095 | | 4 1 1 1 | 8 35 1 1 | 8 35 | (-) 30644 | -0.025787 | | 4 1 1 1 | 13 35 1 1 | 13 35 | (-) 30649 | -0.006980 | | 4 1 1 1 | 14 35 1 1 | 14 35 | (-) 30650 | 0.013974 | | 4 1 1 1 | 15 35 1 1 | 15 35 | (-) 30651 | 0.006441 | | 4 1 1 1 | 3 35 2 1 | 19 35 | (-) 30655 | -0.006374 | | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.013144 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.006184 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | 0.006881 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.006201 | | 3 1 2 1 | 22 1 1 1 | 70 1 | (-) 26966 | 0.006804 | | 3 1 2 1 | 11 2 1 1 | 59 2 | (-) 27065 | 0.006917 | | 3 1 2 1 | 15 2 1 1 | 63 2 | (-) 27069 | -0.007192 | | 3 1 2 1 | 10 34 1 1 | 58 34 | (-) 30584 | -0.020778 | | 3 1 2 1 | 11 34 1 1 | 59 34 | (-) 30585 | -0.006760 | | 3 1 2 1 | 12 34 1 1 | 60 34 | (-) 30586 | -0.013798 | | 3 1 2 1 | 14 34 1 1 | 62 34 | (-) 30588 | 0.024527 | | 3 1 2 1 | 16 34 1 1 | 64 34 | (-) 30590 | -0.009986 | | 3 1 2 1 | 17 34 1 1 | 65 34 | (-) 30591 | -0.015848 | | 3 1 2 1 | 20 34 1 1 | 68 34 | (-) 30594 | -0.016794 | | 3 1 2 1 | 21 34 1 1 | 69 34 | (-) 30595 | -0.011061 | | 3 1 2 1 | 23 34 1 1 | 71 34 | (-) 30597 | -0.006342 | | 3 1 2 1 | 24 34 1 1 | 72 34 | (-) 30598 | -0.010736 | | 3 1 2 1 | 26 34 1 1 | 74 34 | (-) 30600 | -0.007516 | | 3 1 2 1 | 28 34 1 1 | 76 34 | (-) 30602 | 0.009699 | | 3 1 2 1 | 30 34 1 1 | 78 34 | (-) 30604 | 0.007810 | | 3 1 2 1 | 10 35 1 1 | 58 35 | (-) 30694 | 0.019074 | | 3 1 2 1 | 11 35 1 1 | 59 35 | (-) 30695 | -0.014691 | | 3 1 2 1 | 12 35 1 1 | 60 35 | (-) 30696 | -0.027409 | | 3 1 2 1 | 14 35 1 1 | 62 35 | (-) 30698 | 0.020943 | | 3 1 2 1 | 16 35 1 1 | 64 35 | (-) 30700 | -0.015360 | | 3 1 2 1 | 18 35 1 1 | 66 35 | (-) 30702 | -0.011299 | | 3 1 2 1 | 19 35 1 1 | 67 35 | (-) 30703 | 0.007766 | | 3 1 2 1 | 20 35 1 1 | 68 35 | (-) 30704 | 0.008409 | | 3 1 2 1 | 13 12 1 2 | 61 67 | (+) 34217 | 0.020687 | | 3 1 2 1 | 14 12 1 2 | 62 67 | (-) 34218 | -0.005649 | | 3 1 2 1 | 17 12 1 2 | 65 67 | (+) 34221 | -0.021359 | | 3 1 2 1 | 22 12 1 2 | 70 67 | (+) 34226 | -0.006818 | | 3 1 2 1 | 23 12 1 2 | 71 67 | (+) 34227 | 0.010765 | | 3 1 2 1 | 28 12 1 2 | 76 67 | (+) 34232 | -0.005615 | | 2 1 3 1 | 11 2 1 1 | 90 2 | (-) 27096 | 0.006917 | | 2 1 3 1 | 15 2 1 1 | 94 2 | (-) 27100 | -0.007192 | | 2 1 3 1 | 7 34 1 1 | 86 34 | (-) 30612 | -0.006550 | | 2 1 3 1 | 10 35 1 1 | 89 35 | (-) 30725 | 0.019074 | | 2 1 3 1 | 11 35 1 1 | 90 35 | (-) 30726 | -0.014691 | | 2 1 3 1 | 12 35 1 1 | 91 35 | (-) 30727 | -0.027409 | | 2 1 3 1 | 14 35 1 1 | 93 35 | (-) 30729 | 0.020943 | | 2 1 3 1 | 16 35 1 1 | 95 35 | (-) 30731 | -0.015360 | | 2 1 3 1 | 18 35 1 1 | 97 35 | (-) 30733 | -0.011299 | | 2 1 3 1 | 19 35 1 1 | 98 35 | (-) 30734 | 0.007766 | | 2 1 3 1 | 20 35 1 1 | 99 35 | (-) 30735 | -0.008409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198081 Printed all double excitations greater than 0.005527 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 : -122.2481444870943648 Iter. 1: Coupled cluster CCSD energy : -122.2520403013307231 Iter. 2: Coupled cluster CCSD energy : -122.2563665880363857 Iter. 3: Coupled cluster CCSD energy : -122.2561081244138563 Iter. 4: Coupled cluster CCSD energy : -122.2560091517783007 Iter. 5: Coupled cluster CCSD energy : -122.2560162584930339 Iter. 6: Coupled cluster CCSD energy : -122.2560153262871836 Iter. 7: Coupled cluster CCSD energy : -122.2560149501043867 Iter. 8: Coupled cluster CCSD energy : -122.2560149893709678 Iter. 9: Coupled cluster CCSD energy : -122.2560150012073024 Iter. 10: Coupled cluster CCSD energy : -122.2560150039788311 CCSD energy converged to within 0.10D-07 is -122.256015003979 Final 2-norm of the CC vector function: 4.44384907D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -121.9168410880 Total RSTAR energy: -122.2481444871 Total CCSD energy: -122.2560150040 +--------------------------------------------+ ! 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 0.2584568895 7.0329697223 2 0.3302332643 8.9861042337 3 0.4768452311 12.9756187920 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -121.997558114465178 @@ 1 2 -121.925781739681582 @@ 1 3 -121.779169772884345 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1292 % Double Excitation Contribution : 3.8708 % ||T1||/||T2|| : 4.9835 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 | | 0.966983 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.082859 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.075010 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.075051 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.061140 | | 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.043195 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | 0.052174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.196091 Printed all double excitations greater than 0.039348 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8716 % Double Excitation Contribution : 4.1284 % ||T1||/||T2|| : 4.8190 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 | | 0.967580 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.080840 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.108526 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.057511 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.072482 | | 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | 0.043641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.195828 Printed all double excitations greater than 0.040637 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5414 % Double Excitation Contribution : 4.4586 % ||T1||/||T2|| : 4.6291 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 | | 0.966004 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.049572 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.105917 | | 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | 0.046225 | | 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | 0.047834 | | 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | -0.067468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195491 Printed all double excitations greater than 0.042231 -------------------------- 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 0.2404657783 6.5434066816 2 0.2983359670 8.1181346229 3 0.4428560435 12.0507259481 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.015549225718345 @@ 1 2 -121.957679036933740 @@ 1 3 -121.813158960525513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2555 % Double Excitation Contribution (+/-): 0.0807 % / 0.6638 % ||T1||/||T2|| : 11.5465 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 | | 0.959921 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.036539 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.029984 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.021409 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.021204 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.027328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.199254 Printed all double excitations greater than 0.017257 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3157 % Double Excitation Contribution (+/-): 0.0473 % / 0.6370 % ||T1||/||T2|| : 12.0471 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 | | 0.966078 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.040426 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.025935 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.021950 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.029875 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | 0.019927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.199315 Printed all double excitations greater than 0.016545 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1683 % Double Excitation Contribution (+/-): 0.0678 % / 0.7639 % ||T1||/||T2|| : 10.9197 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 | | 0.964581 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.046002 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.033599 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | 0.020819 | | 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | -0.022086 | | 1 1 1 1 | 8 3 3 3 | 118 113 | (-) 7016 | 0.020391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.199167 Printed all double excitations greater than 0.018239 ******************************************************************************* -------------------------- 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 0.2638180345 7.1788538989 2 0.4470588378 12.1650898000 3 0.5305673359 14.4374716264 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -121.992196969455208 @@ 2 2 -121.808956166173061 @@ 2 3 -121.725447668079482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7823 % Double Excitation Contribution : 5.2177 % ||T1||/||T2|| : 4.2621 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 | | 0.964398 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.100344 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.104460 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.078732 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.060045 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.062349 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.057715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.194712 Printed all double excitations greater than 0.045685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2588 % Double Excitation Contribution : 3.7412 % ||T1||/||T2|| : 5.0724 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 | | 0.969890 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.046955 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.063429 | | 1 1 2 1 | 54 33 1 2 | 147 88 | 14415 | -0.040046 | | 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | -0.050817 | | 4 1 3 1 | 3 33 1 2 | 151 88 | 14419 | 0.041792 | | 4 3 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.040046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.196223 Printed all double excitations greater than 0.038684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7027 % Double Excitation Contribution : 6.2973 % ||T1||/||T2|| : 3.8574 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 | | 0.953135 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.104364 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.051983 | | 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.081151 | | 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.079556 | | 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | 0.057591 | | 2 1 1 1 | 19 35 2 2 | 50 90 | 14646 | 0.057852 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.083938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.193600 Printed all double excitations greater than 0.050189 ******************************************************************************* -------------------------- 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 0.2267063858 6.1689945657 2 0.3764586255 10.2439602963 3 0.5219381357 14.2026591457 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.029308618222515 @@ 2 2 -121.879556378526829 @@ 2 3 -121.734076868230645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3400 % Double Excitation Contribution (+/-): 0.0517 % / 0.6083 % ||T1||/||T2|| : 12.2688 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 | | 0.910220 | | 2 1 | 2 3 | 64 | | -0.354487 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.028899 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.034513 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022505 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.022293 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.020613 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.021416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199339 Printed all double excitations greater than 0.016248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1655 % Double Excitation Contribution (+/-): 0.0659 % / 0.7686 % ||T1||/||T2|| : 10.9008 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 | | 0.370238 | | 2 1 | 2 3 | 64 | | 0.888886 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.021387 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.038534 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.030522 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.025749 | | 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | -0.020097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.199164 Printed all double excitations greater than 0.018271 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9258 % Double Excitation Contribution (+/-): 0.0685 % / 1.0057 % ||T1||/||T2|| : 9.5964 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 | | 0.959640 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.032881 | | 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.046074 | | 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.025890 | | 2 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | -0.021172 | | 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.024878 | | 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | -0.024009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.198923 Printed all double excitations greater than 0.020729 ******************************************************************************* -------------------------- 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 0.2638180345 7.1788538989 2 0.4470588378 12.1650898000 3 0.5305673359 14.4374716264 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -121.992196969455208 @@ 3 2 -121.808956166173047 @@ 3 3 -121.725447668078303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7823 % Double Excitation Contribution : 5.2177 % ||T1||/||T2|| : 4.2621 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 | | 0.964398 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.100344 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.104460 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.078732 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.060045 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.062349 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.057715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.194712 Printed all double excitations greater than 0.045685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2588 % Double Excitation Contribution : 3.7412 % ||T1||/||T2|| : 5.0724 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 | | 0.969890 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.046955 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.063429 | | 1 1 3 1 | 38 33 1 2 | 147 88 | 14415 | 0.040046 | | 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | -0.050817 | | 1 1 3 1 | 42 33 1 2 | 151 88 | 14419 | 0.041792 | | 4 2 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.040046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.196223 Printed all double excitations greater than 0.038684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7027 % Double Excitation Contribution : 6.2973 % ||T1||/||T2|| : 3.8574 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 | | 0.953135 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.104364 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.051983 | | 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.081151 | | 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.079556 | | 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | 0.057591 | | 3 1 1 1 | 19 35 2 2 | 50 90 | 14646 | 0.057852 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.083938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.193600 Printed all double excitations greater than 0.050189 ******************************************************************************* -------------------------- 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 0.2267063858 6.1689945657 2 0.3764586255 10.2439602963 3 0.5219381357 14.2026591457 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.029308618222530 @@ 3 2 -121.879556378526814 @@ 3 3 -121.734076868229508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3400 % Double Excitation Contribution (+/-): 0.0517 % / 0.6083 % ||T1||/||T2|| : 12.2688 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 | | 0.910220 | | 3 1 | 2 3 | 64 | | -0.354487 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.028899 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.034513 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022505 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.022293 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.020613 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.021416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199339 Printed all double excitations greater than 0.016248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1655 % Double Excitation Contribution (+/-): 0.0659 % / 0.7686 % ||T1||/||T2|| : 10.9008 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 | | 0.370238 | | 3 1 | 2 3 | 64 | | 0.888886 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.021387 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.038534 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.030522 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.025749 | | 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | -0.020097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.199164 Printed all double excitations greater than 0.018271 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9258 % Double Excitation Contribution (+/-): 0.0685 % / 1.0057 % ||T1||/||T2|| : 9.5964 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 | | 0.959640 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.032881 | | 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.046074 | | 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.025890 | | 3 1 1 1 | 16 35 2 2 | 47 90 | (-) 14643 | -0.021172 | | 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.024878 | | 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | -0.024009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.198923 Printed all double excitations greater than 0.020729 ******************************************************************************* -------------------------- 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 0.4608709373 12.5409361467 2 0.6755457942 18.3825361588 3 0.8257137431 22.4688139114 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -121.795144066657073 @@ 4 2 -121.580469209729017 @@ 4 3 -121.430301260863558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5230 % Double Excitation Contribution : 8.4770 % ||T1||/||T2|| : 3.2858 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 | | 0.953234 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.115145 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.097506 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.097506 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.081823 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.083366 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.076340 | | 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.075326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.191335 Printed all double excitations greater than 0.058231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5199 % Double Excitation Contribution : 95.4801 % ||T1||/||T2|| : 0.2176 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 | | -0.063153 | | 3 2 | 1 1 | 49 | | -0.063153 | | 4 1 | 1 3 | 33 | | -0.177561 | | 4 1 | 3 3 | 35 | | 0.064820 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.684013 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.408142 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.408142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9191 Printed all single excitations greater than 0.042520 Printed all double excitations greater than 0.195428 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.7132 % Double Excitation Contribution : 95.2868 % ||T1||/||T2|| : 0.2224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 81 | | -0.064680 | | 3 2 | 2 1 | 50 | | -0.064680 | | 4 1 | 1 3 | 33 | | 0.103832 | | 4 1 | 2 3 | 34 | | -0.045019 | | 4 1 | 3 3 | 35 | | -0.143899 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.494861 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.289260 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.289258 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.606168 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.205256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9293 Printed all single excitations greater than 0.043420 Printed all double excitations greater than 0.195230 ******************************************************************************* -------------------------- 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 0.4531161764 12.3299183674 2 0.6508921133 17.7116753749 3 0.7752098426 21.0945328696 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -121.802898827591619 @@ 4 2 -121.605122890654187 @@ 4 3 -121.480805161405513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0973 % Double Excitation Contribution (+/-): 0.0604 % / 0.8424 % ||T1||/||T2|| : 10.4773 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 | | 0.989423 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.036991 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.038756 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.030049 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.024721 | | 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.021386 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | -0.025925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.199095 Printed all double excitations greater than 0.019002 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2524 % Double Excitation Contribution (+/-): 0.1882 % / 96.5594 % ||T1||/||T2|| : 0.1834 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 | | -0.115644 | | 2 3 | 2 1 | 81 | | 0.045022 | | 3 2 | 1 1 | 49 | | 0.115644 | | 3 2 | 2 1 | 50 | | -0.045022 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.672110 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.426932 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.426932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9204 Printed all single excitations greater than 0.036069 Printed all double excitations greater than 0.196721 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.8046 % Double Excitation Contribution (+/-): 0.1869 % / 91.0085 % ||T1||/||T2|| : 0.3107 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 | | 0.178558 | | 3 2 | 1 1 | 49 | | 0.178558 | | 4 1 | 1 3 | 33 | | 0.104458 | | 4 1 | 2 3 | 34 | | 0.072844 | | 4 1 | 3 3 | 35 | | 0.071362 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.609927 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.609927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9105 Printed all single excitations greater than 0.059345 Printed all double excitations greater than 0.190993 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 : -122.2560150039788311 Iter. 1: Coupled cluster CC3 energy : -122.2639873093812781 Iter. 2: Coupled cluster CC3 energy : -122.2640779578235879 Iter. 3: Coupled cluster CC3 energy : -122.2642480335249218 Iter. 4: Coupled cluster CC3 energy : -122.2642694044830591 Iter. 5: Coupled cluster CC3 energy : -122.2642634057875455 Iter. 6: Coupled cluster CC3 energy : -122.2642636027884038 Iter. 7: Coupled cluster CC3 energy : -122.2642638128426569 Iter. 8: Coupled cluster CC3 energy : -122.2642637388631073 Iter. 9: Coupled cluster CC3 energy : -122.2642637465104372 CC3 energy converged to within 0.10D-07 is -122.264263746510 Final 2-norm of the CC vector function: 3.77729437D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -121.9168410880 Total RSTAR energy: -122.2560150040 Total CC3 energy: -122.2642637465 +--------------------------------------------+ ! 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= 0.476845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2576275159 7.0104013175 2 0.3292445283 8.9591993599 3 0.4757670866 12.9462809867 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.006636230636730 @@ 1 2 -121.935019218161429 @@ 1 3 -121.788496659953807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4730 % Double Excitation Contribution : 4.5270 % ||T1||/||T2|| : 4.5924 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 | | 0.963455 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.092635 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.079552 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.080181 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.067855 | | 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.043601 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | 0.053670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195421 Printed all double excitations greater than 0.042553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4582 % Double Excitation Contribution : 4.5418 % ||T1||/||T2|| : 4.5845 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 | | 0.965839 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.086049 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.113611 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.059715 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.075064 | | 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | 0.043866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195405 Printed all double excitations greater than 0.042623 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8262 % Double Excitation Contribution : 5.1738 % ||T1||/||T2|| : 4.2811 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 | | 0.962235 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.050756 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.112082 | | 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | 0.048229 | | 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | 0.049001 | | 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | -0.069273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.194758 Printed all double excitations greater than 0.045492 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= 0.475767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257628 7.010403 2 0.329245 8.959201 3 0.475767 12.946288 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -121.788496417519994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4730 % Double Excitation Contribution : 4.5270 % ||T1||/||T2|| : 4.5924 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 | | 0.963455 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.092635 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.079552 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.080181 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.067855 | | 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.043601 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | 0.053670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195421 Printed all double excitations greater than 0.042553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4582 % Double Excitation Contribution : 4.5418 % ||T1||/||T2|| : 4.5845 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 | | 0.965839 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.086049 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.113611 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.059715 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.075064 | | 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | 0.043866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195405 Printed all double excitations greater than 0.042623 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8262 % Double Excitation Contribution : 5.1738 % ||T1||/||T2|| : 4.2811 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 | | 0.962235 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.050756 | | 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.112082 | | 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | 0.048229 | | 1 1 1 1 | 5 3 3 3 | 115 113 | 6668 | 0.049001 | | 1 1 1 1 | 6 3 3 3 | 116 113 | 6783 | -0.069273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.194758 Printed all double excitations greater than 0.045492 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= 0.329245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257688 7.012044 2 0.329285 8.960294 Converged root to diff. -0.000040 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -121.934979007123488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5069 % Double Excitation Contribution : 4.4931 % ||T1||/||T2|| : 4.6104 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 | | 0.963643 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.092067 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.079293 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.079917 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.067536 | | 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.043589 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | 0.053618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.195455 Printed all double excitations greater than 0.042394 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4770 % Double Excitation Contribution : 4.5230 % ||T1||/||T2|| : 4.5945 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 | | 0.965928 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.085776 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.113347 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | 0.059630 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.074986 | | 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | 0.043858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195425 Printed all double excitations greater than 0.042535 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.257688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257716 7.012822 Converged root to diff. -0.000029 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -122.006547270318364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5229 % Double Excitation Contribution : 4.4771 % ||T1||/||T2|| : 4.6191 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 | | 0.963730 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.091803 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.079170 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.079783 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.067376 | | 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.043582 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | 0.053582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195472 Printed all double excitations greater than 0.042319 -------------------------- 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= 0.442856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2403548895 6.5403892453 2 0.2988025016 8.1308296744 3 0.4426772839 12.0458616519 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -122.023908856997593 @@ 1 2 -121.965461244894016 @@ 1 3 -121.821586462657677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1369 % Double Excitation Contribution (+/-): 0.0976 % / 0.7655 % ||T1||/||T2|| : 10.7171 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 | | 0.959804 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.039704 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.032398 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.022388 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.022004 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.028276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.199135 Printed all double excitations greater than 0.018581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2259 % Double Excitation Contribution (+/-): 0.0576 % / 0.7166 % ||T1||/||T2|| : 11.3215 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 | | 0.967175 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.043790 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.027124 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.023670 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.030574 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | 0.020344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.199224 Printed all double excitations greater than 0.017597 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0292 % Double Excitation Contribution (+/-): 0.0812 % / 0.8896 % ||T1||/||T2|| : 10.1001 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 | | 0.964507 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.050841 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.035331 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | 0.022594 | | 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | -0.022584 | | 1 1 1 1 | 8 3 3 3 | 118 113 | (-) 7016 | 0.020711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.199027 Printed all double excitations greater than 0.019705 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= 0.442677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240355 6.540388 2 0.298802 8.130828 3 0.442677 12.045860 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 -121.821586510845208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1369 % Double Excitation Contribution (+/-): 0.0976 % / 0.7655 % ||T1||/||T2|| : 10.7171 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 | | 0.959804 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.039704 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.032398 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.022388 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.022004 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.028276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.199135 Printed all double excitations greater than 0.018581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2259 % Double Excitation Contribution (+/-): 0.0576 % / 0.7166 % ||T1||/||T2|| : 11.3215 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 | | 0.967175 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.043790 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.027124 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.023670 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.030574 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | 0.020344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.199224 Printed all double excitations greater than 0.017597 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0292 % Double Excitation Contribution (+/-): 0.0812 % / 0.8896 % ||T1||/||T2|| : 10.1001 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 | | 0.964507 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.050841 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.035331 | | 1 1 1 1 | 5 3 3 3 | 115 113 | (-) 6668 | 0.022594 | | 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | -0.022584 | | 1 1 1 1 | 8 3 3 3 | 118 113 | (-) 7016 | 0.020711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.199027 Printed all double excitations greater than 0.019705 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= 0.298802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240383 6.541166 2 0.298798 8.130694 Converged root to diff. 0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -121.965466232798320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1416 % Double Excitation Contribution (+/-): 0.0969 % / 0.7615 % ||T1||/||T2|| : 10.7470 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 | | 0.959835 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.039557 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.032286 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.022345 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.021976 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.028252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.199140 Printed all double excitations greater than 0.018530 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2293 % Double Excitation Contribution (+/-): 0.0571 % / 0.7136 % ||T1||/||T2|| : 11.3470 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 | | 0.967148 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.043648 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.027082 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | 0.023617 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.030545 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | 0.020337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.199228 Printed all double excitations greater than 0.017558 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240400 6.541619 Converged root to diff. -0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -122.023863672985811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1441 % Double Excitation Contribution (+/-): 0.0966 % / 0.7592 % ||T1||/||T2|| : 10.7629 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 | | 0.959853 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.039473 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.032228 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | 0.022326 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.021959 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.028229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.199142 Printed all double excitations greater than 0.018503 ******************************************************************************* -------------------------- 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= 0.530567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2630337047 7.1575111990 2 0.4461460431 12.1402513919 3 0.5292078490 14.4004781073 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.001230041800312 @@ 2 2 -121.818117703433842 @@ 2 3 -121.735055897466140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0784 % Double Excitation Contribution : 5.9216 % ||T1||/||T2|| : 3.9859 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 | | 0.960558 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.110826 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.110242 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.083078 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.064313 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.063626 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.058911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.193988 Printed all double excitations greater than 0.048669 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7534 % Double Excitation Contribution : 4.2466 % ||T1||/||T2|| : 4.7485 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 | | 0.967285 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.058714 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.067111 | | 1 1 2 1 | 54 33 1 2 | 147 88 | 14415 | -0.042240 | | 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | -0.052126 | | 4 1 3 1 | 3 33 1 2 | 151 88 | 14419 | 0.042404 | | 4 3 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.042240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195707 Printed all double excitations greater than 0.041214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3590 % Double Excitation Contribution : 7.6410 % ||T1||/||T2|| : 3.4767 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 | | 0.945715 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.122323 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.058083 | | 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.091428 | | 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.085498 | | 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | 0.061480 | | 2 1 1 1 | 19 35 2 2 | 50 90 | 14646 | 0.059190 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.094651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.192207 Printed all double excitations greater than 0.055285 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= 0.529208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263034 7.157519 2 0.446147 12.140267 3 0.529209 14.400501 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -121.735055060228945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0784 % Double Excitation Contribution : 5.9216 % ||T1||/||T2|| : 3.9859 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 | | 0.960558 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.110826 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.110242 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.083078 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.064313 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.063626 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.058911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.193988 Printed all double excitations greater than 0.048669 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7534 % Double Excitation Contribution : 4.2466 % ||T1||/||T2|| : 4.7485 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 | | 0.967285 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.058714 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.067112 | | 1 1 2 1 | 54 33 1 2 | 147 88 | 14415 | -0.042240 | | 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | -0.052126 | | 4 1 3 1 | 3 33 1 2 | 151 88 | 14419 | 0.042404 | | 4 3 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.042240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195707 Printed all double excitations greater than 0.041214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3590 % Double Excitation Contribution : 7.6410 % ||T1||/||T2|| : 3.4767 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 | | 0.945715 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.122323 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.058083 | | 2 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.091428 | | 2 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.085498 | | 2 1 1 1 | 16 35 2 2 | 47 90 | 14643 | 0.061480 | | 2 1 1 1 | 19 35 2 2 | 50 90 | 14646 | 0.059190 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.094651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.192207 Printed all double excitations greater than 0.055285 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= 0.446147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263061 7.158266 2 0.446187 12.141374 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -121.818076433078261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0990 % Double Excitation Contribution : 5.9010 % ||T1||/||T2|| : 3.9933 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 | | 0.960670 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.110487 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.110059 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.082946 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.064198 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.063602 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.058884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.194009 Printed all double excitations greater than 0.048584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7672 % Double Excitation Contribution : 4.2328 % ||T1||/||T2|| : 4.7566 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 | | 0.967359 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.058343 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.067017 | | 1 1 2 1 | 54 33 1 2 | 147 88 | 14415 | -0.042201 | | 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | -0.052105 | | 4 1 3 1 | 3 33 1 2 | 151 88 | 14419 | 0.042386 | | 4 3 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.042201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195721 Printed all double excitations greater than 0.041148 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263121 7.159875 Converged root to diff. -0.000059 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -122.001143167376028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1396 % Double Excitation Contribution : 5.8604 % ||T1||/||T2|| : 4.0080 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 | | 0.960897 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.109824 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.109706 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.082687 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.063969 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.063556 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.058831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.194051 Printed all double excitations greater than 0.048416 ******************************************************************************* -------------------------- 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= 0.521938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2270329620 6.1778811574 2 0.3764673696 10.2441982372 3 0.5214591589 14.1896255225 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -122.037230784505425 @@ 2 2 -121.887796376892439 @@ 2 3 -121.742804587615780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2505 % Double Excitation Contribution (+/-): 0.0616 % / 0.6879 % ||T1||/||T2|| : 11.5075 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 | | 0.910286 | | 2 1 | 2 3 | 64 | | -0.352730 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.031849 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.036483 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.023858 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.023790 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.021064 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.021968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.017315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0333 % Double Excitation Contribution (+/-): 0.0785 % / 0.8882 % ||T1||/||T2|| : 10.1216 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 | | 0.368414 | | 2 1 | 2 3 | 64 | | 0.888767 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023301 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.042941 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.032064 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.027409 | | 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | -0.021805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.199031 Printed all double excitations greater than 0.019664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7426 % Double Excitation Contribution (+/-): 0.0817 % / 1.1757 % ||T1||/||T2|| : 8.8616 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 | | 0.958732 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.035322 | | 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.049696 | | 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.027248 | | 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.025650 | | 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | -0.024660 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.024392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.198739 Printed all double excitations greater than 0.022427 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= 0.521459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227033 6.177878 2 0.376467 10.244195 3 0.521459 14.189623 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 -121.742804666554846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2505 % Double Excitation Contribution (+/-): 0.0616 % / 0.6879 % ||T1||/||T2|| : 11.5075 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 | | 0.910286 | | 2 1 | 2 3 | 64 | | -0.352730 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.031849 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.036483 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.023858 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.023790 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.021064 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.021968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.017315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0333 % Double Excitation Contribution (+/-): 0.0785 % / 0.8882 % ||T1||/||T2|| : 10.1216 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 | | 0.368413 | | 2 1 | 2 3 | 64 | | 0.888768 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023301 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.042941 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.032064 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.027409 | | 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | -0.021805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.199031 Printed all double excitations greater than 0.019664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7426 % Double Excitation Contribution (+/-): 0.0817 % / 1.1757 % ||T1||/||T2|| : 8.8616 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 | | 0.958732 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.035322 | | 2 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.049696 | | 2 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.027248 | | 2 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.025650 | | 2 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | -0.024660 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.024391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.198739 Printed all double excitations greater than 0.022427 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= 0.376467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227049 6.178310 2 0.376503 10.245162 Converged root to diff. -0.000036 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -121.887760955122687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2541 % Double Excitation Contribution (+/-): 0.0611 % / 0.6848 % ||T1||/||T2|| : 11.5356 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 | | 0.910330 | | 2 1 | 2 3 | 64 | | -0.352711 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.031718 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.036394 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.023806 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.023741 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.021054 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.021960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199253 Printed all double excitations greater than 0.017273 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0392 % Double Excitation Contribution (+/-): 0.0780 % / 0.8828 % ||T1||/||T2|| : 10.1529 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 | | 0.368347 | | 2 1 | 2 3 | 64 | | 0.888848 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023176 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.042768 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.032002 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.027341 | | 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | -0.021744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019604 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227068 6.178833 Converged root to diff. -0.000019 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -122.037195806552987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2579 % Double Excitation Contribution (+/-): 0.0607 % / 0.6813 % ||T1||/||T2|| : 11.5655 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 | | 0.910392 | | 2 1 | 2 3 | 64 | | -0.352661 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.031574 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.036300 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.023745 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.023681 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.021040 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.021946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199257 Printed all double excitations greater than 0.017228 ******************************************************************************* -------------------------- 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= 0.530567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2630337047 7.1575111990 2 0.4461460431 12.1402513919 3 0.5292078490 14.4004781072 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.001230041800312 @@ 3 2 -121.818117703433842 @@ 3 3 -121.735055897467248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0784 % Double Excitation Contribution : 5.9216 % ||T1||/||T2|| : 3.9859 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 | | 0.960558 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.110826 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.110242 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.083078 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.064313 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.063626 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.058911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.193988 Printed all double excitations greater than 0.048669 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7534 % Double Excitation Contribution : 4.2466 % ||T1||/||T2|| : 4.7485 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 | | 0.967285 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.058714 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.067111 | | 1 1 3 1 | 38 33 1 2 | 147 88 | 14415 | 0.042240 | | 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | -0.052126 | | 1 1 3 1 | 42 33 1 2 | 151 88 | 14419 | 0.042404 | | 4 2 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.042240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195707 Printed all double excitations greater than 0.041214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3590 % Double Excitation Contribution : 7.6410 % ||T1||/||T2|| : 3.4767 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 | | 0.945715 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.122323 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.058083 | | 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.091428 | | 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.085498 | | 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | 0.061480 | | 3 1 1 1 | 19 35 2 2 | 50 90 | 14646 | 0.059190 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.094651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.192207 Printed all double excitations greater than 0.055285 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= 0.529208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263034 7.157519 2 0.446147 12.140267 3 0.529209 14.400501 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -121.735055060230010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0784 % Double Excitation Contribution : 5.9216 % ||T1||/||T2|| : 3.9859 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 | | 0.960558 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.110826 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.110242 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.083078 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.064313 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.063626 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.058911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.193988 Printed all double excitations greater than 0.048669 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7534 % Double Excitation Contribution : 4.2466 % ||T1||/||T2|| : 4.7485 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 | | 0.967285 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.058714 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.067112 | | 1 1 3 1 | 38 33 1 2 | 147 88 | 14415 | 0.042240 | | 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | -0.052126 | | 1 1 3 1 | 42 33 1 2 | 151 88 | 14419 | 0.042404 | | 4 2 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.042240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195707 Printed all double excitations greater than 0.041214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3590 % Double Excitation Contribution : 7.6410 % ||T1||/||T2|| : 3.4767 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 | | 0.945715 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.122323 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.058083 | | 3 1 1 1 | 12 35 2 2 | 43 90 | 14639 | -0.091428 | | 3 1 1 1 | 14 35 2 2 | 45 90 | 14641 | 0.085498 | | 3 1 1 1 | 16 35 2 2 | 47 90 | 14643 | 0.061480 | | 3 1 1 1 | 19 35 2 2 | 50 90 | 14646 | 0.059190 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.094651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.192207 Printed all double excitations greater than 0.055285 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= 0.446147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263061 7.158266 2 0.446187 12.141374 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -121.818076433078247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0990 % Double Excitation Contribution : 5.9010 % ||T1||/||T2|| : 3.9933 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 | | 0.960670 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.110487 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.110059 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.082946 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.064198 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.063602 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.058884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.194009 Printed all double excitations greater than 0.048584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7672 % Double Excitation Contribution : 4.2328 % ||T1||/||T2|| : 4.7566 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 | | 0.967359 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.058343 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.067017 | | 1 1 3 1 | 38 33 1 2 | 147 88 | 14415 | 0.042201 | | 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | -0.052105 | | 1 1 3 1 | 42 33 1 2 | 151 88 | 14419 | 0.042386 | | 4 2 1 1 | 16 18 2 2 | 32 49 | 42540 | 0.042201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.195721 Printed all double excitations greater than 0.041148 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263121 7.159875 Converged root to diff. -0.000059 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -122.001143167376014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1396 % Double Excitation Contribution : 5.8604 % ||T1||/||T2|| : 4.0080 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 | | 0.960897 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.109824 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.109706 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.082687 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.063969 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.063556 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | 0.058831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.194051 Printed all double excitations greater than 0.048416 ******************************************************************************* -------------------------- 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= 0.521938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2270329620 6.1778811574 2 0.3764673696 10.2441982372 3 0.5214591589 14.1896255225 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -122.037230784505411 @@ 3 2 -121.887796376892439 @@ 3 3 -121.742804587616845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2505 % Double Excitation Contribution (+/-): 0.0616 % / 0.6879 % ||T1||/||T2|| : 11.5075 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 | | 0.910286 | | 3 1 | 2 3 | 64 | | -0.352730 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.031849 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.036483 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.023858 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.023790 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.021064 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.021968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.017315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0333 % Double Excitation Contribution (+/-): 0.0785 % / 0.8882 % ||T1||/||T2|| : 10.1216 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 | | 0.368414 | | 3 1 | 2 3 | 64 | | 0.888767 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023301 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.042941 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.032064 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.027409 | | 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | -0.021805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.199031 Printed all double excitations greater than 0.019664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7426 % Double Excitation Contribution (+/-): 0.0817 % / 1.1757 % ||T1||/||T2|| : 8.8616 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 | | 0.958732 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.035322 | | 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.049696 | | 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.027248 | | 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.025650 | | 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | -0.024660 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.024392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.198739 Printed all double excitations greater than 0.022427 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= 0.521459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227033 6.177878 2 0.376467 10.244195 3 0.521459 14.189623 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 -121.742804666555926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2505 % Double Excitation Contribution (+/-): 0.0616 % / 0.6879 % ||T1||/||T2|| : 11.5075 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 | | 0.910286 | | 3 1 | 2 3 | 64 | | -0.352730 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.031849 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.036483 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.023858 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.023790 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.021064 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.021968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.017315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0333 % Double Excitation Contribution (+/-): 0.0785 % / 0.8882 % ||T1||/||T2|| : 10.1216 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 | | 0.368413 | | 3 1 | 2 3 | 64 | | 0.888768 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023301 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.042941 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.032064 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.027409 | | 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | -0.021805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.199031 Printed all double excitations greater than 0.019664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7426 % Double Excitation Contribution (+/-): 0.0817 % / 1.1757 % ||T1||/||T2|| : 8.8616 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 | | 0.958732 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 35 2 2 | 43 90 | (-) 14639 | 0.035322 | | 3 1 1 1 | 13 35 2 2 | 44 90 | (-) 14640 | -0.049696 | | 3 1 1 1 | 14 35 2 2 | 45 90 | (-) 14641 | -0.027248 | | 3 1 1 1 | 17 35 2 2 | 48 90 | (-) 14644 | 0.025650 | | 3 1 1 1 | 19 35 2 2 | 50 90 | (-) 14646 | -0.024660 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.024391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.198739 Printed all double excitations greater than 0.022427 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= 0.376467 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227049 6.178310 2 0.376503 10.245162 Converged root to diff. -0.000036 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -121.887760955122673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2541 % Double Excitation Contribution (+/-): 0.0611 % / 0.6848 % ||T1||/||T2|| : 11.5356 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 | | 0.910330 | | 3 1 | 2 3 | 64 | | -0.352711 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.031718 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.036394 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.023806 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.023741 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.021054 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.021960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199253 Printed all double excitations greater than 0.017273 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0392 % Double Excitation Contribution (+/-): 0.0780 % / 0.8828 % ||T1||/||T2|| : 10.1529 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 | | 0.368347 | | 3 1 | 2 3 | 64 | | 0.888848 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.023176 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.042768 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.032002 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.027341 | | 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | -0.021744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.199037 Printed all double excitations greater than 0.019604 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227068 6.178833 Converged root to diff. -0.000019 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -122.037195806552972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2579 % Double Excitation Contribution (+/-): 0.0607 % / 0.6813 % ||T1||/||T2|| : 11.5655 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 | | 0.910392 | | 3 1 | 2 3 | 64 | | -0.352661 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.031574 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.036300 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.023745 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.023681 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.021040 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.021946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199257 Printed all double excitations greater than 0.017228 ******************************************************************************* -------------------------- 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= 0.825714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4582929120 12.4707845094 2 0.6335624120 17.2401102149 3 0.7803820220 21.2352750300 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -121.805970834499917 @@ 4 2 -121.630701334476129 @@ 4 3 -121.483881724553626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8993 % Double Excitation Contribution : 11.1007 % ||T1||/||T2|| : 2.8299 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 | | 0.939272 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.147811 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.117212 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.117212 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.090581 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.088678 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.077645 | | 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.076351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.188573 Printed all double excitations greater than 0.066636 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5400 % Double Excitation Contribution : 94.4600 % ||T1||/||T2|| : 0.2422 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 | | -0.052000 | | 3 2 | 1 1 | 49 | | -0.052000 | | 4 1 | 1 3 | 33 | | -0.214768 | | 4 1 | 3 3 | 35 | | 0.052621 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.700578 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.382167 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.382166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9150 Printed all single excitations greater than 0.047074 Printed all double excitations greater than 0.194381 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8457 % Double Excitation Contribution : 96.1543 % ||T1||/||T2|| : 0.2000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 81 | | -0.051360 | | 3 2 | 2 1 | 50 | | -0.051360 | | 4 1 | 1 3 | 33 | | 0.112742 | | 4 1 | 3 3 | 35 | | -0.125601 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.479214 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.329809 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.329798 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.573009 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.206546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9230 Printed all single excitations greater than 0.039221 Printed all double excitations greater than 0.196117 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= 0.780382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458337 12.471989 2 0.634179 17.256895 3 0.781059 21.253690 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= 0.781059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458337 12.471974 2 0.634170 17.256650 3 0.781049 21.253421 Converged root to diff. 0.000010 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -121.483214890374214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9431 % Double Excitation Contribution : 11.0569 % ||T1||/||T2|| : 2.8362 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 | | 0.939507 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.147191 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.116918 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.116918 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.090481 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.088613 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.077651 | | 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.076335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.188619 Printed all double excitations greater than 0.066504 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5236 % Double Excitation Contribution : 94.4764 % ||T1||/||T2|| : 0.2418 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 | | -0.052137 | | 3 2 | 1 1 | 49 | | -0.052137 | | 4 1 | 1 3 | 33 | | -0.214252 | | 4 1 | 3 3 | 35 | | 0.052838 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.699843 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.382852 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.382852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9149 Printed all single excitations greater than 0.047005 Printed all double excitations greater than 0.194398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8534 % Double Excitation Contribution : 96.1466 % ||T1||/||T2|| : 0.2002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 81 | | -0.051529 | | 3 2 | 2 1 | 50 | | -0.051529 | | 4 1 | 1 3 | 33 | | 0.112565 | | 4 1 | 3 3 | 35 | | -0.125855 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.479704 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.328570 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.328548 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.573989 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.206544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9230 Printed all single excitations greater than 0.039260 Printed all double excitations greater than 0.196109 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= 0.634170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458467 12.475510 2 0.636025 17.307123 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= 0.636025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458465 12.475472 2 0.636003 17.306522 Converged root to diff. 0.000022 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -121.628260745499503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0787 % Double Excitation Contribution : 10.9213 % ||T1||/||T2|| : 2.8559 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 | | 0.940231 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.145345 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.116028 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.116028 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.090224 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.088304 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.077578 | | 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.076294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.188763 Printed all double excitations greater than 0.066095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.4769 % Double Excitation Contribution : 94.5231 % ||T1||/||T2|| : 0.2407 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 | | -0.052629 | | 3 2 | 1 1 | 49 | | -0.052629 | | 4 1 | 1 3 | 33 | | -0.212705 | | 4 1 | 3 3 | 35 | | 0.053539 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.697713 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.384878 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.384878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9147 Printed all single excitations greater than 0.046806 Printed all double excitations greater than 0.194446 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.458465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458610 12.479410 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.458610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458610 12.479407 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 -121.805653951495316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2216 % Double Excitation Contribution : 10.7784 % ||T1||/||T2|| : 2.8771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 33 | | 0.940994 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.143407 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.115070 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.115070 | | 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.089951 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.087988 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.077511 | | 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.076249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.188914 Printed all double excitations greater than 0.065661 ******************************************************************************* -------------------------- 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= 0.775210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4531112574 12.3297845137 2 0.6078902987 16.5415364754 3 0.7341632829 19.9775991648 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -121.811152489158459 @@ 4 2 -121.656373447812896 @@ 4 3 -121.530100463574897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9507 % Double Excitation Contribution (+/-): 0.0727 % / 0.9766 % ||T1||/||T2|| : 9.7111 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 | | 0.988679 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.041111 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.041134 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.031930 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.026524 | | 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.021831 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | -0.026616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198948 Printed all double excitations greater than 0.020487 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2690 % Double Excitation Contribution (+/-): 0.2069 % / 97.5241 % ||T1||/||T2|| : 0.1524 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 | | -0.096704 | | 2 3 | 2 1 | 81 | | 0.036247 | | 3 2 | 1 1 | 49 | | 0.096704 | | 3 2 | 2 1 | 50 | | -0.036247 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.693671 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.409669 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.409669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9155 Printed all single excitations greater than 0.030126 Printed all double excitations greater than 0.197718 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.3192 % Double Excitation Contribution (+/-): 0.2095 % / 93.4713 % ||T1||/||T2|| : 0.2597 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 | | 0.140397 | | 3 2 | 1 1 | 49 | | 0.140397 | | 4 1 | 1 3 | 33 | | 0.116975 | | 4 1 | 2 3 | 34 | | 0.061178 | | 4 1 | 3 3 | 35 | | 0.064785 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.616501 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.616501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9062 Printed all single excitations greater than 0.050276 Printed all double excitations greater than 0.193578 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= 0.734163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453114 12.329862 2 0.608440 16.556498 3 0.734659 19.991088 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= 0.734659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453114 12.329867 2 0.608434 16.556325 3 0.734653 19.990937 Converged root to diff. 0.000006 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -121.529610324738201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9523 % Double Excitation Contribution (+/-): 0.0725 % / 0.9752 % ||T1||/||T2|| : 9.7185 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 | | 0.988687 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.041072 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.041112 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.031913 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.026513 | | 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.021834 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | -0.026616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198950 Printed all double excitations greater than 0.020471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2794 % Double Excitation Contribution (+/-): 0.2068 % / 97.5138 % ||T1||/||T2|| : 0.1527 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 | | -0.096915 | | 2 3 | 2 1 | 81 | | 0.036368 | | 3 2 | 1 1 | 49 | | 0.096915 | | 3 2 | 2 1 | 50 | | -0.036368 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.692936 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.410134 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.410134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9154 Printed all single excitations greater than 0.030195 Printed all double excitations greater than 0.197707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.3386 % Double Excitation Contribution (+/-): 0.2090 % / 93.4524 % ||T1||/||T2|| : 0.2601 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 | | 0.140750 | | 3 2 | 1 1 | 49 | | 0.140750 | | 4 1 | 1 3 | 33 | | 0.116833 | | 4 1 | 2 3 | 34 | | 0.061268 | | 4 1 | 3 3 | 35 | | 0.064868 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.616382 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.616382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9061 Printed all single excitations greater than 0.050353 Printed all double excitations greater than 0.193558 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= 0.608434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453128 12.330248 2 0.610023 16.599560 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= 0.610023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453129 12.330262 2 0.610004 16.599056 Converged root to diff. 0.000019 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -121.654259634507397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9582 % Double Excitation Contribution (+/-): 0.0721 % / 0.9697 % ||T1||/||T2|| : 9.7462 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 | | 0.988720 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.040876 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.041003 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.031829 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.026443 | | 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.021826 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | -0.026595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198955 Printed all double excitations greater than 0.020414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3108 % Double Excitation Contribution (+/-): 0.2066 % / 97.4826 % ||T1||/||T2|| : 0.1538 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 | | -0.097542 | | 2 3 | 2 1 | 81 | | 0.036755 | | 3 2 | 1 1 | 49 | | 0.097542 | | 3 2 | 2 1 | 50 | | -0.036755 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.690884 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.411378 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.411378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9152 Printed all single excitations greater than 0.030403 Printed all double excitations greater than 0.197676 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.453129 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453149 12.330816 Converged root to diff. -0.000020 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -121.811114593134420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9649 % Double Excitation Contribution (+/-): 0.0715 % / 0.9636 % ||T1||/||T2|| : 9.7780 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 | | 0.988756 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.040661 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.040883 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.031736 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | -0.026363 | | 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.021812 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | -0.026569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198962 Printed all double excitations greater than 0.020348 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -121.9168410880 Total MP2 energy: -122.2467048315 Total CC2 energy: -122.2481444871 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2594053 | 7.05878 | 56932.878 | 97.52 | | ^1A1 | 2 | 0.3333033 | 9.06964 | 73151.623 | 97.72 | | ^1A1 | 3 | 0.4796895 | 13.05302 | 105279.679 | 97.46 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2399657 | 6.52980 | 52666.388 | 99.50 | | ^3A1 | 2 | 0.2981749 | 8.11375 | 65441.822 | 99.59 | | ^3A1 | 3 | 0.4434049 | 12.06566 | 97316.116 | 99.50 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2663099 | 7.24666 | 58448.268 | 96.71 | | ^1B1 | 2 | 0.4486180 | 12.20752 | 98460.263 | 97.70 | | ^1B1 | 3 | 0.5346718 | 14.54916 | 117346.893 | 96.65 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2266792 | 6.16826 | 49750.343 | 99.62 | | ^3B1 | 2 | 0.3772204 | 10.26469 | 82790.300 | 99.52 | | ^3B1 | 3 | 0.5245622 | 14.27406 | 115128.095 | 99.43 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2663099 | 7.24666 | 58448.268 | 96.71 | | ^1B2 | 2 | 0.4486180 | 12.20752 | 98460.263 | 97.70 | | ^1B2 | 3 | 0.5346718 | 14.54916 | 117346.893 | 96.65 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2266792 | 6.16826 | 49750.343 | 99.62 | | ^3B2 | 2 | 0.3772204 | 10.26469 | 82790.300 | 99.52 | | ^3B2 | 3 | 0.5245622 | 14.27406 | 115128.095 | 99.43 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4688584 | 12.75829 | 102902.516 | 96.39 | | ^1A2 | 2 | 0.9165941 | 24.94180 | 201169.159 | 10.86 | | ^1A2 | 3 | 0.9259620 | 25.19671 | 203225.171 | 94.77 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4555019 | 12.39484 | 99971.108 | 99.56 | | ^3A2 | 2 | 0.9152078 | 24.90407 | 200864.896 | 27.14 | | ^3A2 | 3 | 0.9260619 | 25.19943 | 203247.089 | 98.09 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -121.9887392034 2 ^1A1 -121.9148411641 3 ^1A1 -121.7684549703 1 ^3A1 -122.0081787631 2 ^3A1 -121.9499696031 3 ^3A1 -121.8047396311 1 ^1B1 -121.9818345815 2 ^1B1 -121.7995265157 3 ^1B1 -121.7134726945 1 ^3B1 -122.0214652438 2 ^3B1 -121.8709241227 3 ^3B1 -121.7235822841 1 ^1B2 -121.9818345815 2 ^1B2 -121.7995265157 3 ^1B2 -121.7134726945 1 ^3B2 -122.0214652438 2 ^3B2 -121.8709241227 3 ^3B2 -121.7235822841 1 ^1A2 -121.7792861196 2 ^1A2 -121.3315503467 3 ^1A2 -121.3221824681 1 ^3A2 -121.7926425971 2 ^3A2 -121.3329366726 3 ^3A2 -121.3220826029 Total SCF energy: -121.9168410880 Total RSTAR energy: -122.2481444871 Total CCSD energy: -122.2560150040 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2584569 | 7.03297 | 56724.730 | 96.13 | | ^1A1 | 2 | 0.3302333 | 8.98610 | 72477.823 | 95.87 | | ^1A1 | 3 | 0.4768452 | 12.97562 | 104655.430 | 95.54 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2404658 | 6.54341 | 52776.138 | 99.26 | | ^3A1 | 2 | 0.2983360 | 8.11813 | 65477.176 | 99.32 | | ^3A1 | 3 | 0.4428560 | 12.05073 | 97195.666 | 99.17 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2638180 | 7.17885 | 57901.365 | 94.78 | | ^1B1 | 2 | 0.4470588 | 12.16509 | 98118.073 | 96.26 | | ^1B1 | 3 | 0.5305673 | 14.43747 | 116446.069 | 93.70 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2267064 | 6.16899 | 49756.300 | 99.34 | | ^3B1 | 2 | 0.3764586 | 10.24396 | 82623.117 | 99.17 | | ^3B1 | 3 | 0.5219381 | 14.20266 | 114552.179 | 98.93 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2638180 | 7.17885 | 57901.365 | 94.78 | | ^1B2 | 2 | 0.4470588 | 12.16509 | 98118.073 | 96.26 | | ^1B2 | 3 | 0.5305673 | 14.43747 | 116446.069 | 93.70 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2267064 | 6.16899 | 49756.300 | 99.34 | | ^3B2 | 2 | 0.3764586 | 10.24396 | 82623.117 | 99.17 | | ^3B2 | 3 | 0.5219381 | 14.20266 | 114552.179 | 98.93 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4608709 | 12.54094 | 101149.478 | 91.52 | | ^1A2 | 2 | 0.6755458 | 18.38254 | 148265.163 | 4.52 | | ^1A2 | 3 | 0.8257137 | 22.46881 | 181223.218 | 4.71 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4531162 | 12.32992 | 99447.505 | 99.10 | | ^3A2 | 2 | 0.6508921 | 17.71168 | 142854.305 | 3.25 | | ^3A2 | 3 | 0.7752098 | 21.09453 | 170138.893 | 8.80 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -121.9975581145 2 ^1A1 -121.9257817397 3 ^1A1 -121.7791697729 1 ^3A1 -122.0155492257 2 ^3A1 -121.9576790369 3 ^3A1 -121.8131589605 1 ^1B1 -121.9921969695 2 ^1B1 -121.8089561662 3 ^1B1 -121.7254476681 1 ^3B1 -122.0293086182 2 ^3B1 -121.8795563785 3 ^3B1 -121.7340768682 1 ^1B2 -121.9921969695 2 ^1B2 -121.8089561662 3 ^1B2 -121.7254476681 1 ^3B2 -122.0293086182 2 ^3B2 -121.8795563785 3 ^3B2 -121.7340768682 1 ^1A2 -121.7951440667 2 ^1A2 -121.5804692097 3 ^1A2 -121.4303012609 1 ^3A2 -121.8028988276 2 ^3A2 -121.6051228907 3 ^3A2 -121.4808051614 Total SCF energy: -121.9168410880 Total RSTAR energy: -122.2560150040 Total CC3 energy: -122.2642637465 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2577165 | 7.01282 | 56562.228 | 95.52 | | ^1A1 | 2 | 0.3292847 | 8.96029 | 72269.646 | 95.48 | | ^1A1 | 3 | 0.4757673 | 12.94629 | 104418.858 | 94.83 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2404001 | 6.54162 | 52761.717 | 99.14 | | ^3A1 | 2 | 0.2987975 | 8.13069 | 65578.474 | 99.23 | | ^3A1 | 3 | 0.4426772 | 12.04586 | 97156.422 | 99.03 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2631206 | 7.15988 | 57748.292 | 94.14 | | ^1B1 | 2 | 0.4461873 | 12.14137 | 97926.795 | 95.77 | | ^1B1 | 3 | 0.5292087 | 14.40050 | 116147.880 | 92.36 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2270679 | 6.17883 | 49835.652 | 99.26 | | ^3B1 | 2 | 0.3765028 | 10.24516 | 82632.811 | 99.04 | | ^3B1 | 3 | 0.5214591 | 14.18962 | 114447.038 | 98.74 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2631206 | 7.15988 | 57748.292 | 94.14 | | ^1B2 | 2 | 0.4461873 | 12.14137 | 97926.795 | 95.77 | | ^1B2 | 3 | 0.5292087 | 14.40050 | 116147.880 | 92.36 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2270679 | 6.17883 | 49835.652 | 99.26 | | ^3B2 | 2 | 0.3765028 | 10.24516 | 82632.811 | 99.04 | | ^3B2 | 3 | 0.5214591 | 14.18962 | 114447.038 | 98.74 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4586098 | 12.47941 | 100653.215 | 89.22 | | ^1A2 | 2 | 0.6360030 | 17.30652 | 139586.523 | 5.48 | | ^1A2 | 3 | 0.7810489 | 21.25342 | 171420.408 | 3.85 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4531492 | 12.33082 | 99454.742 | 98.96 | | ^3A2 | 2 | 0.6100041 | 16.59906 | 133880.426 | 2.31 | | ^3A2 | 3 | 0.7346534 | 19.99094 | 161237.787 | 6.34 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -122.0065472703 2 ^1A1 -121.9349790071 3 ^1A1 -121.7884964175 1 ^3A1 -122.0238636730 2 ^3A1 -121.9654662328 3 ^3A1 -121.8215865108 1 ^1B1 -122.0011431674 2 ^1B1 -121.8180764331 3 ^1B1 -121.7350550602 1 ^3B1 -122.0371958066 2 ^3B1 -121.8877609551 3 ^3B1 -121.7428046666 1 ^1B2 -122.0011431674 2 ^1B2 -121.8180764331 3 ^1B2 -121.7350550602 1 ^3B2 -122.0371958066 2 ^3B2 -121.8877609551 3 ^3B2 -121.7428046666 1 ^1A2 -121.8056539515 2 ^1A2 -121.6282607455 3 ^1A2 -121.4832148904 1 ^3A2 -121.8111145931 2 ^3A2 -121.6542596345 3 ^3A2 -121.5296103247 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 35545.152 8949.808 Date and time (Linux) : Wed Jan 22 13:53:04 2020 Host name : nazare089.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 9 hours 52 minutes 32 seconds Total wall time used in DALTON: 2 hours 29 minutes 13 seconds Date and time (Linux) : Wed Jan 22 13:53:04 2020 Host name : nazare089.cluster