************************************************************************ *************** 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 1.000 ******************************************************************* *********** 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 0.36688257 Isotope 1 5 : 0.00000000 0.00000000 -0.63311743 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 -0.6331174310 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.3668825690 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 : 0.529177 0.000000 Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 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 0.529177 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.951850 0.000000 1.000000 0.000000 IC 1.951850 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 258923.08 MHz ( 8.636744 cm-1) @ Nuclear repulsion energy : 45.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B s 4 5 B s 5 6 B pz 8 7 B pz 11 8 B pz 14 9 B pz 17 10 B dxx 18 11 B dyy 21 12 B dzz 23 13 B dxx 24 14 B dyy 27 15 B dzz 29 16 B dxx 30 17 B dyy 33 18 B dzz 35 19 B fxxz 38 20 B fyyz 43 21 B fzzz 45 22 B fxxz 48 23 B fyyz 53 24 B fzzz 55 25 B g500 56 26 B g500 59 27 B g500 61 28 B g500 66 29 B g500 68 30 B g500 70 31 F s 71 32 F s 72 33 F s 73 34 F s 74 35 F s 75 36 F pz 78 37 F pz 81 38 F pz 84 39 F pz 87 40 F dxx 88 41 F dyy 91 42 F dzz 93 43 F dxx 94 44 F dyy 97 45 F dzz 99 46 F dxx 100 47 F dyy 103 48 F dzz 105 49 F fxxz 108 50 F fyyz 113 51 F fzzz 115 52 F fxxz 118 53 F fyyz 123 54 F fzzz 125 55 F g500 126 56 F g500 129 57 F g500 131 58 F g500 136 59 F g500 138 60 F g500 140 Symmetry B1 ( 2) 61 B px 6 62 B px 9 63 B px 12 64 B px 15 65 B dxz 20 66 B dxz 26 67 B dxz 32 68 B fxxx 36 69 B fxyy 39 70 B fxzz 41 71 B fxxx 46 72 B fxyy 49 73 B fxzz 51 74 B g500 58 75 B g500 63 76 B g500 65 77 F px 76 78 F px 79 79 F px 82 80 F px 85 81 F dxz 90 82 F dxz 96 83 F dxz 102 84 F fxxx 106 85 F fxyy 109 86 F fxzz 111 87 F fxxx 116 88 F fxyy 119 89 F fxzz 121 90 F g500 128 91 F g500 133 92 F g500 135 Symmetry B2 ( 3) 93 B py 7 94 B py 10 95 B py 13 96 B py 16 97 B dyz 22 98 B dyz 28 99 B dyz 34 100 B fxxy 37 101 B fyyy 42 102 B fyzz 44 103 B fxxy 47 104 B fyyy 52 105 B fyzz 54 106 B g500 60 107 B g500 67 108 B g500 69 109 F py 77 110 F py 80 111 F py 83 112 F py 86 113 F dyz 92 114 F dyz 98 115 F dyz 104 116 F fxxy 107 117 F fyyy 112 118 F fyzz 114 119 F fxxy 117 120 F fyyy 122 121 F fyzz 124 122 F g500 130 123 F g500 137 124 F g500 139 Symmetry A2 ( 4) 125 B dxy 19 126 B dxy 25 127 B dxy 31 128 B fxyz 40 129 B fxyz 50 130 B g500 57 131 B g500 62 132 B g500 64 133 F dxy 89 134 F dxy 95 135 F dxy 101 136 F fxyz 110 137 F fxyz 120 138 F g500 127 139 F g500 132 140 F g500 134 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.13635597 0.34658227 1.15607402 Time used in DERHAM is 0.10 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.55 seconds Total CPU time used in HERMIT: 4.84 seconds Total wall time used in HERMIT: 1.44 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 -26.415269 -7.997135 -1.717838 -0.695650 -0.260356 -0.098853 Huckel EWMO eigenvalues for symmetry : 2 -0.878475 -0.161425 Huckel EWMO eigenvalues for symmetry : 3 -0.878475 -0.161425 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 11:23:53 2020 Host name : nazare089.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.21 seconds WALL time used in FORMSUP is 0.63 seconds @ 1 -117.838834769 9.49D+00 -1.18D+02 5 1 1 0 Virial theorem: -V/T = 1.898360 @ MULPOP B -1.28; F 1.28; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -119.454707998 2.73D+00 -1.62D+00 5 1 1 0 Virial theorem: -V/T = 1.853657 @ MULPOP B -1.17; F 1.17; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -119.626669197 6.67D-01 -1.72D-01 5 1 1 0 Virial theorem: -V/T = 1.891571 @ MULPOP B -1.51; F 1.51; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -119.642085600 1.10D-01 -1.54D-02 5 1 1 0 Virial theorem: -V/T = 1.885990 @ MULPOP B -1.57; F 1.57; ----------------------------------------------------------------------------- @ 5 -119.643237230 2.04D-02 -1.15D-03 5 1 1 0 Virial theorem: -V/T = 1.886153 @ MULPOP B -1.56; F 1.56; ----------------------------------------------------------------------------- @ 6 -119.643298909 5.74D-03 -6.17D-05 5 1 1 0 Virial theorem: -V/T = 1.886173 @ MULPOP B -1.54; F 1.54; ----------------------------------------------------------------------------- @ 7 -119.643303754 1.31D-03 -4.84D-06 5 1 1 0 Virial theorem: -V/T = 1.886194 @ MULPOP B -1.54; F 1.54; ----------------------------------------------------------------------------- @ 8 -119.643304281 2.57D-04 -5.27D-07 5 1 1 0 Virial theorem: -V/T = 1.886189 @ MULPOP B -1.54; F 1.54; ----------------------------------------------------------------------------- @ 9 -119.643304291 2.88D-05 -1.08D-08 5 1 1 0 Virial theorem: -V/T = 1.886190 @ MULPOP B -1.54; F 1.54; ----------------------------------------------------------------------------- @ 10 -119.643304291 3.23D-06 -7.67D-11 5 1 1 0 Virial theorem: -V/T = 1.886190 @ MULPOP B -1.54; F 1.54; ----------------------------------------------------------------------------- @ 11 -119.643304291 6.06D-07 -1.34D-12 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -119.643304291466 6.06D-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 -26.67490255 -8.22245604 -1.77257287 -0.72151664 -0.34415256 0.08875615 0.17221007 0.36549264 0.37954398 0.42983110 0.58091512 0.68669496 0.96798850 1.03143582 1.16394570 1.16942254 1.36986104 1.40687719 1.87475165 2.15557512 2.18013936 2.34950783 2.40486013 2.90818252 3.02888987 2 B1 -1.32921198 0.11241383 0.35468027 0.41700549 0.68462944 0.95861705 1.19288041 1.23201313 1.44008014 1.90862328 2.24498672 2.66769037 3.29580006 3.56239839 3.83623766 3.93102500 4.51986807 4.91197440 5.35294993 5.82191728 6.74188145 3 B2 -1.32921198 0.11241383 0.35468027 0.41700549 0.68462944 0.95861705 1.19288041 1.23201313 1.44008014 1.90862328 2.24498672 2.66769037 3.29580006 3.56239839 3.83623766 3.93102500 4.51986807 4.91197440 5.35294993 5.82191728 6.74188145 4 A2 0.37954398 1.03143582 1.16394570 2.18013936 2.40486013 3.42203009 3.61265915 4.33939790 4.96143289 5.72312933 7.96497271 11.86035830 12.59693007 15.49620195 16.27140362 31.47917444 E(LUMO) : 0.08875615 au (symmetry 1) - E(HOMO) : -0.34415256 au (symmetry 1) ------------------------------------------ gap : 0.43290871 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.601 0.976 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -119.643304291466 @ Nuclear repulsion: 45.000000000000 @ Electronic energy: -164.643304291466 @ Final gradient norm: 0.000000606025 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 0.0085 0.9904 -0.0310 0.0049 -0.0111 0.0514 -0.0931 2 B :s 0.0224 0.0962 0.9689 -1.2345 -0.7423 0.3162 -0.6670 3 B :s -0.0612 0.8333 -0.0693 -1.2643 0.5744 0.5049 -4.2177 4 B :s -0.0157 -0.2539 -0.6178 1.2947 0.0360 -5.5259 7.0461 5 B :s -0.0068 -0.0283 -0.2807 0.4239 -0.2911 -6.0709 5.9950 6 B :pz 0.0204 0.5285 0.8131 -1.9285 0.7541 -0.2372 0.2851 7 B :pz -0.0449 -0.0294 -0.1653 -0.1367 0.0276 -2.2520 -1.7771 8 B :pz -0.0092 -0.2511 -0.4042 0.8088 -0.2201 2.2564 2.9833 9 B :pz -0.0052 -0.1357 -0.2078 0.5069 -0.0961 -0.9341 -1.5813 10 B :dxx -0.0005 -0.0093 -0.0083 0.0167 -0.0084 -0.1040 0.1235 11 B :dyy -0.0005 -0.0093 -0.0083 0.0167 -0.0084 -0.1040 0.1235 12 B :dzz -0.0010 0.0246 0.0165 -0.0649 0.0113 -0.1353 0.0122 13 B :dxx 0.0019 -0.0283 0.0007 0.0663 0.0303 1.0735 -1.1604 14 B :dyy 0.0019 -0.0283 0.0007 0.0663 0.0303 1.0735 -1.1604 15 B :dzz -0.0026 -0.0900 -0.0034 0.1052 0.0393 0.5430 -1.3958 16 B :dxx 0.0001 0.0031 0.0019 -0.0206 0.0100 1.2345 -1.3091 17 B :dyy 0.0001 0.0031 0.0019 -0.0206 0.0100 1.2345 -1.3091 18 B :dzz 0.0003 -0.0005 0.0002 -0.0154 0.0455 1.1980 -1.3994 19 B :fxxz 0.0009 0.0177 0.0038 -0.0079 0.0074 0.0185 0.0137 20 B :fyyz 0.0009 0.0177 0.0038 -0.0079 0.0074 0.0185 0.0137 21 B :fzzz 0.0012 0.0197 0.0079 -0.0161 0.0090 0.0069 -0.0143 22 B :fxxz 0.0001 -0.0142 0.0006 0.0278 0.0059 -0.3324 -0.2309 23 B :fyyz 0.0001 -0.0142 0.0006 0.0278 0.0059 -0.3324 -0.2309 24 B :fzzz -0.0003 -0.0160 0.0014 0.0275 0.0100 -0.3683 -0.3082 25 B :g500 -0.0000 -0.0027 -0.0004 0.0017 -0.0030 -0.0421 0.0462 26 B :g500 -0.0001 -0.0055 -0.0009 0.0034 -0.0059 -0.0843 0.0923 27 B :g500 -0.0003 0.0037 0.0006 -0.0106 -0.0028 -0.0665 0.0799 28 B :g500 -0.0000 -0.0027 -0.0004 0.0017 -0.0030 -0.0421 0.0462 29 B :g500 -0.0003 0.0037 0.0006 -0.0106 -0.0028 -0.0665 0.0799 30 B :g500 -0.0001 0.0064 0.0017 -0.0126 0.0006 -0.0240 0.0307 31 F :s 1.0021 -0.0247 -0.0050 -0.0041 -0.0006 -0.0047 -0.0141 32 F :s 0.0187 0.1607 1.0208 -0.2392 0.2037 0.0406 0.0457 33 F :s 0.0009 0.0089 -0.0242 0.0605 0.0231 0.1346 0.3538 34 F :s 0.0510 -0.8897 -0.1870 1.7502 -0.3764 1.7114 1.8110 35 F :s -0.0081 0.4737 -0.0060 -0.9697 -0.1797 3.1818 -3.9201 36 F :pz -0.0354 -0.1886 0.0317 1.1863 0.0411 0.1540 0.0295 37 F :pz 0.0195 -0.0710 -0.0193 0.1657 -0.0404 0.0381 -0.0951 38 F :pz -0.0122 0.7181 0.0844 -1.2882 0.3396 -0.7512 0.4191 39 F :pz 0.0084 0.0005 -0.0057 0.1099 0.1279 -0.4750 1.0632 43 F :dxx -0.0006 -0.0094 0.0010 0.0108 -0.0050 0.0127 0.0185 44 F :dyy -0.0006 -0.0094 0.0010 0.0108 -0.0050 0.0127 0.0185 45 F :dzz -0.0063 0.0154 0.0168 -0.0237 0.0169 0.0033 0.0507 46 F :dxx 0.0050 -0.0604 -0.0068 0.1556 -0.0175 0.1637 0.3935 47 F :dyy 0.0050 -0.0604 -0.0068 0.1556 -0.0175 0.1637 0.3935 48 F :dzz 0.0059 -0.1143 -0.0116 0.2519 -0.0324 0.1845 0.2395 52 F :fxxz 0.0010 -0.0385 -0.0094 0.0796 -0.0154 0.0207 -0.0442 53 F :fyyz 0.0010 -0.0385 -0.0094 0.0796 -0.0154 0.0207 -0.0442 54 F :fzzz 0.0015 -0.0354 -0.0066 0.0724 -0.0161 0.0309 -0.0209 Orbital 8 9 10 11 12 13 14 1 B :s -0.1118 0.0000 -0.1449 0.1601 0.2995 -0.0682 -0.0000 2 B :s -0.8415 0.0000 -0.5142 0.3794 1.4996 0.3508 0.0000 3 B :s -4.8266 -0.0000 -4.2906 9.8278 0.5525 -6.1542 0.0000 4 B :s -24.0780 0.0000 7.7427 -22.3065 32.9635 -54.0459 -0.0000 5 B :s -3.7650 0.0000 7.9095 -6.6592 1.7749 -5.7840 -0.0000 6 B :pz 0.0658 -0.0000 -0.4807 0.6333 0.3939 0.5404 0.0000 7 B :pz -7.5397 -0.0000 2.2043 3.1309 -5.4058 -14.8607 0.0000 8 B :pz 3.8408 -0.0000 -7.3493 -9.9284 -14.2249 10.6912 0.0000 9 B :pz -0.4823 0.0000 1.0829 1.1926 -0.3751 -0.8447 -0.0000 10 B :dxx 0.0336 -0.1457 0.2800 -0.2714 -0.2174 -0.1611 0.2053 11 B :dyy 0.0336 0.1457 0.2800 -0.2714 -0.2174 -0.1611 -0.2053 12 B :dzz -0.1126 -0.0000 0.1270 -0.1096 -1.6051 -0.0851 0.0000 13 B :dxx 0.3160 0.7614 -2.3572 2.6963 4.2577 1.6186 -2.0790 14 B :dyy 0.3160 -0.7614 -2.3572 2.6963 4.2577 1.6186 2.0790 15 B :dzz -1.3303 0.0000 -1.7165 3.0390 3.6142 -2.3905 -0.0000 16 B :dxx 1.9767 -0.6640 -1.8828 2.3813 -0.8893 3.0308 0.5075 17 B :dyy 1.9767 0.6640 -1.8828 2.3813 -0.8893 3.0308 -0.5075 18 B :dzz 0.5375 -0.0000 -3.0465 1.9230 -3.4827 2.1828 0.0000 19 B :fxxz 0.0539 -0.0097 0.0189 0.0312 0.5055 0.0302 -0.0630 20 B :fyyz 0.0539 0.0097 0.0189 0.0312 0.5055 0.0302 0.0630 21 B :fzzz -0.0096 0.0000 -0.0184 0.0560 0.1751 -0.0380 -0.0000 22 B :fxxz -1.3803 -0.0372 0.6224 0.6488 3.0118 -3.3044 -0.3316 23 B :fyyz -1.3803 0.0372 0.6224 0.6488 3.0118 -3.3044 0.3316 24 B :fzzz -1.5814 0.0000 0.5343 0.7427 2.1910 -3.5670 -0.0000 25 B :g500 -0.0078 -0.0652 0.0991 -0.1073 -0.1294 -0.0768 0.1456 26 B :g500 -0.0156 0.0000 0.1983 -0.2145 -0.2589 -0.1535 -0.0000 27 B :g500 0.0382 -0.0719 0.1486 -0.1878 -0.4749 0.0387 0.0969 28 B :g500 -0.0078 0.0652 0.0991 -0.1073 -0.1294 -0.0768 -0.1456 29 B :g500 0.0382 0.0719 0.1486 -0.1878 -0.4749 0.0387 -0.0969 30 B :g500 0.0349 -0.0000 0.0337 -0.0832 -0.4096 0.1103 0.0000 31 F :s 0.0316 -0.0000 0.0381 0.0464 -0.0446 0.0362 -0.0000 32 F :s 0.0352 -0.0000 0.2878 0.3952 -0.2076 0.3302 -0.0000 33 F :s -0.2248 0.0000 -0.3486 -0.7338 2.5125 -0.2340 -0.0000 34 F :s 1.0944 0.0000 -1.5146 -4.0211 23.4282 0.5083 -0.0000 35 F :s 33.0333 -0.0000 4.5824 13.3174 -66.5649 63.9022 0.0000 36 F :pz 0.1589 -0.0000 0.2854 0.0297 -0.1565 -0.1872 0.0000 37 F :pz -0.1621 0.0000 -0.0216 0.1439 0.5678 -0.3812 -0.0000 38 F :pz -0.4675 -0.0000 0.6130 -0.5787 -5.0999 -0.2918 0.0000 39 F :pz -3.9871 0.0000 1.4803 -1.0248 21.6012 -8.4540 -0.0000 40 F :dxx -0.0109 -0.0015 -0.0112 -0.0204 0.0192 -0.0076 -0.0025 41 F :dyy -0.0109 0.0015 -0.0112 -0.0204 0.0192 -0.0076 0.0025 42 F :dzz -0.0149 -0.0000 -0.0168 -0.0055 0.0185 -0.0201 0.0000 43 F :dxx -0.0207 -0.0031 -0.0256 -0.0505 0.1752 -0.0239 -0.0243 44 F :dyy -0.0207 0.0031 -0.0256 -0.0505 0.1752 -0.0239 0.0243 45 F :dzz -0.0169 0.0000 -0.0124 -0.0678 0.2899 -0.0105 -0.0000 46 F :dxx -0.6175 0.0296 -0.4913 -1.0006 3.8097 -1.0382 0.2470 47 F :dyy -0.6175 -0.0296 -0.4913 -1.0006 3.8097 -1.0382 -0.2470 48 F :dzz -0.6483 0.0000 -0.6131 -0.7846 2.8764 -1.0800 -0.0000 51 F :fzzz 0.0019 0.0000 0.0011 0.0040 0.0118 0.0014 -0.0000 52 F :fxxz -0.0481 -0.0047 0.0130 0.1002 0.4523 -0.1623 -0.0360 53 F :fyyz -0.0481 0.0047 0.0130 0.1002 0.4523 -0.1623 0.0360 54 F :fzzz -0.0107 0.0000 0.0048 0.0554 0.4964 -0.0720 -0.0000 56 F :g500 -0.0061 -0.0000 -0.0079 -0.0173 0.0158 -0.0030 0.0000 57 F :g500 -0.0082 0.0001 -0.0109 -0.0096 0.0240 -0.0090 0.0019 59 F :g500 -0.0082 -0.0001 -0.0109 -0.0096 0.0240 -0.0090 -0.0019 60 F :g500 -0.0088 -0.0000 -0.0059 0.0005 0.0074 -0.0158 -0.0000 Orbital 15 10 B :dxx 0.3963 11 B :dyy -0.3963 13 B :dxx -1.1331 14 B :dyy 1.1331 16 B :dxx 0.2644 17 B :dyy -0.2644 19 B :fxxz 0.1489 20 B :fyyz -0.1489 22 B :fxxz 0.6743 23 B :fyyz -0.6743 25 B :g500 0.1186 27 B :g500 0.2301 28 B :g500 -0.1186 29 B :g500 -0.2301 46 F :dxx -0.7091 47 F :dyy 0.7091 52 F :fxxz 0.0965 53 F :fyyz -0.0965 57 F :g500 -0.0106 59 F :g500 0.0106 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px 1.1819 0.0302 0.1878 -0.2654 -0.8449 -0.7657 -0.5604 2 B :px -0.2918 -0.5242 -2.3094 -0.0173 -4.8021 0.3192 -4.4605 3 B :px -0.6399 2.4831 -0.4501 9.7202 -2.4592 12.1424 -9.1113 4 B :px -0.2959 -1.5642 -0.3707 -1.5744 -0.2059 -0.7035 0.8900 5 B :dxz 0.0681 0.0285 -0.4570 0.2550 -0.0687 -0.3711 -1.7737 6 B :dxz 0.0293 -0.0114 0.3106 0.0719 -3.2364 4.3152 2.9668 7 B :dxz 0.0032 -0.1163 -1.8804 1.0263 -2.7583 0.9979 -1.3918 8 B :fxxx 0.0169 -0.0202 0.0425 -0.0971 0.0530 -0.1049 0.2512 9 B :fxyy 0.0169 -0.0202 0.0425 -0.0971 0.0530 -0.1049 0.2512 10 B :fxzz 0.0383 -0.0160 -0.0680 -0.0371 -0.0570 -0.0935 -0.1198 11 B :fxxx 0.0176 -0.2767 -0.1047 -0.8271 -0.5561 -0.8390 1.1845 12 B :fxyy 0.0176 -0.2767 -0.1047 -0.8271 -0.5561 -0.8390 1.1845 13 B :fxzz 0.0263 -0.2942 -0.4514 -0.6524 -1.1565 -0.6235 0.2601 14 B :g500 0.0036 0.0024 -0.1076 0.0470 0.1159 -0.2661 -0.4588 15 B :g500 0.0036 0.0024 -0.1076 0.0470 0.1159 -0.2661 -0.4588 16 B :g500 0.0068 0.0000 -0.1428 0.0600 0.0828 -0.2824 -0.5600 17 F :px 1.0038 0.1513 -0.0669 -0.3471 0.0811 0.4401 -0.2586 18 F :px 0.0093 -0.0074 -0.2585 0.1261 -0.3708 0.0698 -0.7251 19 F :px -0.3357 -0.0274 2.5247 -1.5617 3.7017 -1.0385 7.9774 20 F :px -0.1930 0.1856 2.6887 -2.0842 10.1240 -6.6249 2.9356 21 F :dxz -0.0098 0.0003 -0.0078 0.0091 -0.0068 0.0245 -0.0140 22 F :dxz -0.0808 -0.0130 -0.0317 0.0347 0.0468 -0.0796 -0.0637 23 F :dxz 0.0092 0.0354 -0.4387 0.3792 -0.7568 0.6521 -1.3562 26 F :fxzz 0.0113 0.0011 0.0020 -0.0055 -0.0050 0.0071 0.0052 27 F :fxxx 0.0106 -0.0023 -0.1145 0.0623 -0.1721 0.0401 -0.3422 28 F :fxyy 0.0106 -0.0023 -0.1145 0.0623 -0.1721 0.0401 -0.3422 29 F :fxzz 0.0203 -0.0084 -0.0938 0.0205 -0.1064 -0.0465 -0.2455 30 F :g500 0.0059 0.0017 -0.0031 0.0023 -0.0112 0.0160 -0.0151 31 F :g500 0.0059 0.0017 -0.0031 0.0023 -0.0112 0.0160 -0.0151 32 F :g500 0.0011 0.0017 -0.0054 0.0080 -0.0139 0.0183 -0.0255 Orbital 8 9 10 11 1 B :px 0.0000 -0.9874 0.6579 -0.1318 2 B :px 0.0000 7.2911 8.1732 4.9619 3 B :px -0.0000 -0.6266 7.6866 9.4730 4 B :px -0.0000 0.8614 -0.4508 -0.4810 5 B :dxz 0.0000 0.2055 0.0664 0.1599 6 B :dxz -0.0000 5.2320 9.9703 1.2899 7 B :dxz -0.0000 2.2357 1.3578 0.6151 8 B :fxxx -0.0281 -0.0305 -0.2517 -0.2913 9 B :fxyy 0.0843 -0.0305 -0.2517 -0.2913 10 B :fxzz -0.0000 0.2822 0.2870 -0.5004 11 B :fxxx 0.2181 1.0112 -0.4444 -1.0327 12 B :fxyy -0.6543 1.0112 -0.4444 -1.0327 13 B :fxzz -0.0000 2.7407 1.5738 -1.4046 14 B :g500 0.0043 -0.1565 -0.4561 -0.0678 15 B :g500 -0.0130 -0.1565 -0.4561 -0.0678 16 B :g500 0.0000 -0.0121 -0.2807 -0.2180 17 F :px -0.0000 0.0029 -0.5022 -0.4868 18 F :px 0.0000 1.1514 1.4018 -0.4977 19 F :px 0.0000 -8.7993 -13.3559 0.9030 20 F :px 0.0000 -10.1549 -9.0420 -3.8286 21 F :dxz -0.0000 0.0337 0.0446 0.0509 22 F :dxz 0.0000 0.0530 -0.0881 0.0378 23 F :dxz 0.0000 0.7909 0.5270 3.2553 24 F :fxxx 0.0012 0.0138 0.0249 -0.0144 25 F :fxyy -0.0037 0.0138 0.0249 -0.0144 26 F :fxzz -0.0000 0.0033 0.0196 -0.0091 27 F :fxxx 0.0009 0.5025 0.7314 -0.2012 28 F :fxyy -0.0026 0.5025 0.7314 -0.2012 29 F :fxzz -0.0000 0.5011 0.6761 -0.5743 30 F :g500 -0.0024 0.0144 0.0535 0.0084 31 F :g500 0.0073 0.0144 0.0535 0.0084 32 F :g500 -0.0000 0.0147 0.0496 0.0383 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py 1.1819 0.0302 0.1878 -0.2654 -0.8449 -0.7657 -0.5604 2 B :py -0.2918 -0.5242 -2.3094 -0.0173 -4.8021 0.3192 -4.4605 3 B :py -0.6399 2.4831 -0.4501 9.7202 -2.4592 12.1424 -9.1113 4 B :py -0.2959 -1.5642 -0.3707 -1.5744 -0.2059 -0.7035 0.8900 5 B :dyz 0.0681 0.0285 -0.4570 0.2550 -0.0687 -0.3711 -1.7737 6 B :dyz 0.0293 -0.0114 0.3106 0.0719 -3.2364 4.3152 2.9668 7 B :dyz 0.0032 -0.1163 -1.8804 1.0263 -2.7583 0.9979 -1.3918 8 B :fxxy 0.0169 -0.0202 0.0425 -0.0971 0.0530 -0.1049 0.2512 9 B :fyyy 0.0169 -0.0202 0.0425 -0.0971 0.0530 -0.1049 0.2512 10 B :fyzz 0.0383 -0.0160 -0.0680 -0.0371 -0.0570 -0.0935 -0.1198 11 B :fxxy 0.0176 -0.2767 -0.1047 -0.8271 -0.5561 -0.8390 1.1845 12 B :fyyy 0.0176 -0.2767 -0.1047 -0.8271 -0.5561 -0.8390 1.1845 13 B :fyzz 0.0263 -0.2942 -0.4514 -0.6524 -1.1565 -0.6235 0.2601 14 B :g500 0.0036 0.0024 -0.1076 0.0470 0.1159 -0.2661 -0.4588 15 B :g500 0.0036 0.0024 -0.1076 0.0470 0.1159 -0.2661 -0.4588 16 B :g500 0.0068 0.0000 -0.1428 0.0600 0.0828 -0.2824 -0.5600 17 F :py 1.0038 0.1513 -0.0669 -0.3471 0.0811 0.4401 -0.2586 18 F :py 0.0093 -0.0074 -0.2585 0.1261 -0.3708 0.0698 -0.7251 19 F :py -0.3357 -0.0274 2.5247 -1.5617 3.7017 -1.0385 7.9774 20 F :py -0.1930 0.1856 2.6887 -2.0842 10.1240 -6.6249 2.9356 21 F :dyz -0.0098 0.0003 -0.0078 0.0091 -0.0068 0.0245 -0.0140 22 F :dyz -0.0808 -0.0130 -0.0317 0.0347 0.0468 -0.0796 -0.0637 23 F :dyz 0.0092 0.0354 -0.4387 0.3792 -0.7568 0.6521 -1.3562 26 F :fyzz 0.0113 0.0011 0.0020 -0.0055 -0.0050 0.0071 0.0052 27 F :fxxy 0.0106 -0.0023 -0.1145 0.0623 -0.1721 0.0401 -0.3422 28 F :fyyy 0.0106 -0.0023 -0.1145 0.0623 -0.1721 0.0401 -0.3422 29 F :fyzz 0.0203 -0.0084 -0.0938 0.0205 -0.1064 -0.0465 -0.2455 30 F :g500 0.0059 0.0017 -0.0031 0.0023 -0.0112 0.0160 -0.0151 31 F :g500 0.0059 0.0017 -0.0031 0.0023 -0.0112 0.0160 -0.0151 32 F :g500 0.0011 0.0017 -0.0054 0.0080 -0.0139 0.0183 -0.0255 Orbital 8 9 10 11 1 B :py -0.0000 -0.9874 0.6579 -0.1318 2 B :py -0.0000 7.2911 8.1732 4.9619 3 B :py -0.0000 -0.6266 7.6866 9.4730 4 B :py 0.0000 0.8614 -0.4508 -0.4810 5 B :dyz 0.0000 0.2055 0.0664 0.1599 6 B :dyz -0.0000 5.2320 9.9703 1.2899 7 B :dyz -0.0000 2.2357 1.3578 0.6151 8 B :fxxy 0.0843 -0.0305 -0.2517 -0.2913 9 B :fyyy -0.0281 -0.0305 -0.2517 -0.2913 10 B :fyzz -0.0000 0.2822 0.2870 -0.5004 11 B :fxxy -0.6543 1.0112 -0.4444 -1.0327 12 B :fyyy 0.2181 1.0112 -0.4444 -1.0327 13 B :fyzz -0.0000 2.7407 1.5738 -1.4046 14 B :g500 -0.0130 -0.1565 -0.4561 -0.0678 15 B :g500 0.0043 -0.1565 -0.4561 -0.0678 16 B :g500 0.0000 -0.0121 -0.2807 -0.2180 17 F :py 0.0000 0.0029 -0.5022 -0.4868 18 F :py -0.0000 1.1514 1.4018 -0.4977 19 F :py 0.0000 -8.7993 -13.3559 0.9030 20 F :py 0.0000 -10.1549 -9.0420 -3.8286 21 F :dyz 0.0000 0.0337 0.0446 0.0509 22 F :dyz 0.0000 0.0530 -0.0881 0.0378 23 F :dyz -0.0000 0.7909 0.5270 3.2553 24 F :fxxy -0.0037 0.0138 0.0249 -0.0144 25 F :fyyy 0.0012 0.0138 0.0249 -0.0144 26 F :fyzz -0.0000 0.0033 0.0196 -0.0091 27 F :fxxy -0.0026 0.5025 0.7314 -0.2012 28 F :fyyy 0.0009 0.5025 0.7314 -0.2012 29 F :fyzz -0.0000 0.5011 0.6761 -0.5743 30 F :g500 0.0073 0.0144 0.0535 0.0084 31 F :g500 -0.0024 0.0144 0.0535 0.0084 32 F :g500 -0.0000 0.0147 0.0496 0.0383 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :dxy 0.2913 -0.4105 0.7927 0.2240 -2.2306 -0.0000 -0.5482 2 B :dxy -1.5227 4.1581 -2.2663 4.6176 5.2093 0.0000 0.3948 3 B :dxy 1.3279 -1.0150 0.5288 -0.5368 -0.6856 -0.0000 -0.0605 4 B :fxyz 0.0193 0.1260 0.2978 0.8282 -0.8084 -0.0000 -0.0268 5 B :fxyz 0.0743 0.6631 1.3487 1.1446 -0.8114 -0.0000 -0.7135 6 B :g500 0.1303 -0.2913 0.2373 -0.2513 -0.7103 -0.2900 -0.0278 7 B :g500 0.1303 -0.2913 0.2373 -0.2513 -0.7103 0.2900 -0.0278 8 B :g500 0.1437 -0.1938 0.4602 0.0753 -0.9808 -0.0000 -1.0151 9 F :dxy 0.0031 0.0050 -0.0130 -0.0635 0.0215 0.0000 0.0454 10 F :dxy 0.0062 0.0486 0.0166 -0.0182 -0.0601 -0.0000 -0.0739 11 F :dxy -0.0593 -0.4940 -1.4181 -3.6151 2.8953 0.0000 1.6042 12 F :fxyz -0.0013 -0.0078 -0.0077 -0.0152 0.0244 -0.0000 -0.0074 13 F :fxyz 0.0095 0.0719 0.1929 0.4968 -0.4064 -0.0000 -0.0801 14 F :g500 -0.0000 -0.0039 -0.0083 -0.0213 0.0165 0.0063 0.0414 15 F :g500 -0.0000 -0.0039 -0.0083 -0.0213 0.0165 -0.0063 0.0414 16 F :g500 -0.0003 -0.0037 -0.0212 -0.0619 0.0472 0.0000 0.0297 Orbital 8 9 10 1 B :dxy 1.8004 -0.4679 1.3215 2 B :dxy 2.7178 5.0946 0.6516 3 B :dxy -0.1823 -0.4960 -0.0208 4 B :fxyz 2.6645 -0.9662 0.2239 5 B :fxyz 0.9719 -0.2276 0.3702 6 B :g500 -0.1076 -0.7101 0.0595 7 B :g500 -0.1076 -0.7101 0.0595 8 B :g500 0.9530 -1.0003 -0.2283 9 F :dxy -0.0544 0.0616 0.0931 10 F :dxy 0.3946 -0.0399 0.0380 11 F :dxy -5.1694 1.5272 -1.8250 12 F :fxyz -0.0319 0.0014 -0.0973 13 F :fxyz 0.9992 -0.4667 1.7237 14 F :g500 -0.0746 0.0384 0.0573 15 F :g500 -0.0746 0.0384 0.0573 16 F :g500 -0.1464 0.0560 0.0152 Total CPU time used in SIRIUS : 2.71 seconds Total wall time used in SIRIUS : 1.00 seconds Date and time (Linux) : Wed Jan 22 11:23:54 2020 Host name : nazare089.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.6749 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -8.2225 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 : -119.9767606580172270 Iter. 1: Coupled cluster CC2 energy : -119.9767506017155370 Iter. 2: Coupled cluster CC2 energy : -119.9782640480281231 Iter. 3: Coupled cluster CC2 energy : -119.9784418015782990 Iter. 4: Coupled cluster CC2 energy : -119.9783921447684634 Iter. 5: Coupled cluster CC2 energy : -119.9783853457120273 Iter. 6: Coupled cluster CC2 energy : -119.9783908995290318 Iter. 7: Coupled cluster CC2 energy : -119.9783912140022863 Iter. 8: Coupled cluster CC2 energy : -119.9783908493363782 Iter. 9: Coupled cluster CC2 energy : -119.9783908798329151 Iter. 10: Coupled cluster CC2 energy : -119.9783908742016223 CC2 energy converged to within 0.10D-07 is -119.978390874202 Final 2-norm of the CC vector function: 6.35500930D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -119.6433042915 Total MP2 energy: -119.9767606580 Total CC2 energy: -119.9783908742 +--------------------------------------------+ ! 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 0.2468204515 6.7163261361 2 0.3315440138 9.0217715419 3 0.4636033578 12.6152890911 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -119.731570422720878 @@ 1 2 -119.646846860407038 @@ 1 3 -119.514787516367576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5838 % Double Excitation Contribution : 2.4162 % ||T1||/||T2|| : 6.3551 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 | | 0.971529 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | 0.039919 | | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.062017 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.057078 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.053953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.197569 Printed all double excitations greater than 0.031088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7026 % Double Excitation Contribution : 2.2974 % ||T1||/||T2|| : 6.5213 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 | | 0.977542 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.052877 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.086275 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.033461 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.040600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197689 Printed all double excitations greater than 0.030314 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6586 % Double Excitation Contribution : 5.3414 % ||T1||/||T2|| : 4.2097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 56 | | -0.934443 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 56 56 | 1596 | -0.057979 | | 1 1 1 1 | 5 1 2 2 | 60 56 | 1826 | -0.068077 | | 1 1 1 1 | 2 1 3 2 | 112 56 | 6272 | -0.067693 | | 1 1 1 1 | 6 1 3 2 | 116 56 | 6726 | -0.058835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.194585 Printed all double excitations greater than 0.046223 -------------------------- 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 0.2308027683 6.2804628046 2 0.2973766329 8.0920298135 3 0.4441325209 12.0854606669 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -119.747588105914090 @@ 1 2 -119.681014241280351 @@ 1 3 -119.534258353281416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4785 % Double Excitation Contribution (+/-): 0.0960 % / 0.4254 % ||T1||/||T2|| : 13.8118 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 | | 0.961330 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.028964 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.024126 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.015714 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.017787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.199478 Printed all double excitations greater than 0.014443 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5691 % Double Excitation Contribution (+/-): 0.0694 % / 0.3615 % ||T1||/||T2|| : 15.2012 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 | | 0.965471 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.027935 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.017374 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.023369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.199569 Printed all double excitations greater than 0.013128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8298 % Double Excitation Contribution (+/-): 0.3772 % / 0.7930 % ||T1||/||T2|| : 9.1902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 56 | | 0.751595 | | 1 1 | 3 3 | 113 | | 0.598803 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 2 | 112 56 | (+) 6272 | 0.024526 | | 1 1 1 1 | 2 1 3 2 | 112 56 | (-) 6272 | 0.024844 | | 1 1 1 1 | 6 1 3 2 | 116 56 | (-) 6726 | 0.022851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.198826 Printed all double excitations greater than 0.021635 ******************************************************************************* -------------------------- 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 0.2605641349 7.0903107872 2 0.4580589440 12.4644179153 3 0.4900675074 13.3354152316 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -119.717826739262819 @@ 2 2 -119.520331930226078 @@ 2 3 -119.488323366839538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8108 % Double Excitation Contribution : 3.1892 % ||T1||/||T2|| : 5.5096 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 | | 0.974282 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.079891 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.080857 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.062744 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.044164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196785 Printed all double excitations greater than 0.035717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5354 % Double Excitation Contribution : 2.4646 % ||T1||/||T2|| : 6.2909 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 | | 0.972248 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.063208 | | 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | 0.048789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.197520 Printed all double excitations greater than 0.031398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6390 % Double Excitation Contribution : 5.3610 % ||T1||/||T2|| : 4.2016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.921961 | | 2 1 | 3 2 | 34 | | 0.250545 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.053435 | | 2 1 1 1 | 14 44 2 1 | 45 44 | 7097 | -0.055816 | | 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.070089 | | 1 1 2 1 | 8 44 1 1 | 101 44 | 7153 | -0.064497 | | 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | 0.046727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.194565 Printed all double excitations greater than 0.046308 ******************************************************************************* -------------------------- 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 0.2302002943 6.2640686544 2 0.3969348480 10.8011466560 3 0.4873128959 13.2604584406 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -119.748190579865025 @@ 2 2 -119.581456026173242 @@ 2 3 -119.491077978309065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5708 % Double Excitation Contribution (+/-): 0.0707 % / 0.3585 % ||T1||/||T2|| : 15.2315 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 | | 0.938796 | | 2 1 | 2 3 | 64 | | -0.235584 | | 2 1 | 3 3 | 65 | | -0.232607 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.018545 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.026566 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016036 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.015042 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.013958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199570 Printed all double excitations greater than 0.013103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5283 % Double Excitation Contribution (+/-): 0.0794 % / 0.3923 % ||T1||/||T2|| : 14.5252 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 | | 0.282551 | | 2 1 | 2 3 | 64 | | 0.901559 | | 2 1 | 3 3 | 65 | | 0.217121 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.014534 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.021847 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.021221 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.016630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.199528 Printed all double excitations greater than 0.013737 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1644 % Double Excitation Contribution (+/-): 0.5345 % / 1.3011 % ||T1||/||T2|| : 7.3129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.924937 | | 2 1 | 3 2 | 34 | | 0.268481 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 44 2 1 | 45 44 | (-) 7097 | 0.027261 | | 2 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | 0.027226 | | 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.034806 | | 1 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | 0.032136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.198156 Printed all double excitations greater than 0.027097 ******************************************************************************* -------------------------- 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 0.2605641349 7.0903107872 2 0.4580589440 12.4644179153 3 0.4900675074 13.3354152316 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -119.717826739262776 @@ 3 2 -119.520331930226121 @@ 3 3 -119.488323366839509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8108 % Double Excitation Contribution : 3.1892 % ||T1||/||T2|| : 5.5096 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 | | 0.974282 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.079891 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.080857 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.062744 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.044164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196785 Printed all double excitations greater than 0.035717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5354 % Double Excitation Contribution : 2.4646 % ||T1||/||T2|| : 6.2909 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 | | 0.972248 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.063208 | | 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | 0.048789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.197520 Printed all double excitations greater than 0.031398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6390 % Double Excitation Contribution : 5.3610 % ||T1||/||T2|| : 4.2016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.921961 | | 3 1 | 3 2 | 34 | | 0.250545 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.053435 | | 3 1 1 1 | 14 44 2 1 | 45 44 | 7097 | -0.055816 | | 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | 0.046727 | | 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.070089 | | 4 1 2 1 | 8 44 1 1 | 101 44 | 7153 | -0.064497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.194565 Printed all double excitations greater than 0.046308 ******************************************************************************* -------------------------- 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 0.2302002943 6.2640686544 2 0.3969348480 10.8011466560 3 0.4873128959 13.2604584406 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -119.748190579865025 @@ 3 2 -119.581456026173115 @@ 3 3 -119.491077978309022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5708 % Double Excitation Contribution (+/-): 0.0707 % / 0.3585 % ||T1||/||T2|| : 15.2315 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 | | 0.938796 | | 3 1 | 2 3 | 64 | | -0.235584 | | 3 1 | 3 3 | 65 | | -0.232607 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.018545 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.026566 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.016036 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.015042 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.013958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199570 Printed all double excitations greater than 0.013103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5283 % Double Excitation Contribution (+/-): 0.0794 % / 0.3923 % ||T1||/||T2|| : 14.5252 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 | | 0.282551 | | 3 1 | 2 3 | 64 | | 0.901559 | | 3 1 | 3 3 | 65 | | 0.217121 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.014534 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.021847 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.021221 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.016630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.199528 Printed all double excitations greater than 0.013737 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1644 % Double Excitation Contribution (+/-): 0.5345 % / 1.3011 % ||T1||/||T2|| : 7.3129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.924937 | | 3 1 | 3 2 | 34 | | 0.268481 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 44 2 1 | 45 44 | (-) 7097 | 0.027261 | | 3 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | 0.027226 | | 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.034806 | | 4 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | 0.032136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.198156 Printed all double excitations greater than 0.027097 ******************************************************************************* -------------------------- 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. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4663343792 12.6896039639 2 0.7087927490 19.2872318190 3 0.9141455326 24.8751653117 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -119.512056494960234 @@ 4 2 -119.269598125174568 @@ 4 3 -119.064245341589015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5487 % Double Excitation Contribution : 3.4513 % ||T1||/||T2|| : 5.2891 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 | | 0.979304 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.067891 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.061766 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.055563 | | 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.062239 | | 4 1 1 1 | 12 13 1 2 | 12 68 | 34278 | -0.038774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.196518 Printed all double excitations greater than 0.037155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6393 % Double Excitation Contribution : 5.3607 % ||T1||/||T2|| : 4.2017 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 | | 0.963013 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 35 1 1 | 4 35 | 30640 | 0.060826 | | 4 1 1 1 | 8 35 1 1 | 8 35 | 30644 | 0.060716 | | 3 1 2 1 | 10 34 1 1 | 58 34 | 30584 | 0.050727 | | 3 1 2 1 | 14 34 1 1 | 62 34 | 30588 | 0.055318 | | 3 1 2 1 | 12 35 1 1 | 60 35 | 30696 | -0.047310 | | 2 1 3 1 | 12 35 1 1 | 91 35 | 30727 | -0.047310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.194565 Printed all double excitations greater than 0.046306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0493 % Double Excitation Contribution : 98.9507 % ||T1||/||T2|| : 0.1030 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 | | -0.037233 | | 3 2 | 1 1 | 49 | | -0.037233 | | 4 1 | 1 3 | 33 | | -0.061951 | | 4 1 | 2 3 | 34 | | -0.061322 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.994435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.020487 Printed all double excitations greater than 0.198948 ******************************************************************************* -------------------------- 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. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4535698839 12.3422643772 2 0.7095414498 19.3076050039 3 0.9125791442 24.8325417152 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -119.524820990289470 @@ 4 2 -119.268849424383703 @@ 4 3 -119.065811729988241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5404 % Double Excitation Contribution (+/-): 0.0747 % / 0.3849 % ||T1||/||T2|| : 14.7174 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 | | 0.991150 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.021034 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.025042 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.018324 | | 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.013885 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.015199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199540 Printed all double excitations greater than 0.013558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0875 % Double Excitation Contribution (+/-): 0.5556 % / 1.3570 % ||T1||/||T2|| : 7.1614 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 | | 0.979899 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 35 1 1 | 4 35 | (-) 30640 | -0.030985 | | 4 1 1 1 | 8 35 1 1 | 8 35 | (-) 30644 | -0.030893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198078 Printed all double excitations greater than 0.027659 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0744 % Double Excitation Contribution (+/-): 0.0064 % / 98.9192 % ||T1||/||T2|| : 0.1042 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 | | -0.072327 | | 3 2 | 1 1 | 49 | | 0.072327 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.994516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.020731 Printed all double excitations greater than 0.198923 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 : -119.9783908742016223 Iter. 1: Coupled cluster CCSD energy : -119.9816078603911933 Iter. 2: Coupled cluster CCSD energy : -119.9854248269708847 Iter. 3: Coupled cluster CCSD energy : -119.9853892524123467 Iter. 4: Coupled cluster CCSD energy : -119.9852770849049222 Iter. 5: Coupled cluster CCSD energy : -119.9852779004656469 Iter. 6: Coupled cluster CCSD energy : -119.9852780287232008 Iter. 7: Coupled cluster CCSD energy : -119.9852772784923616 Iter. 8: Coupled cluster CCSD energy : -119.9852771675638792 Iter. 9: Coupled cluster CCSD energy : -119.9852772005372969 Iter. 10: Coupled cluster CCSD energy : -119.9852771899082029 Iter. 11: Coupled cluster CCSD energy : -119.9852771885553580 CCSD energy converged to within 0.10D-07 is -119.985277188555 Final 2-norm of the CC vector function: 3.70339886D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -119.6433042915 Total RSTAR energy: -119.9783908742 Total CCSD energy: -119.9852771886 +--------------------------------------------+ ! 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 0.2468771287 6.7178684012 2 0.3291129715 8.9556195163 3 0.4755575567 12.9405793905 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -119.738400059873072 @@ 1 2 -119.656164217044420 @@ 1 3 -119.509719631810952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4863 % Double Excitation Contribution : 3.5137 % ||T1||/||T2|| : 5.2402 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 | | 0.966580 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.070473 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.076108 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.071666 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.044658 | | 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | 0.043736 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.047451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.196455 Printed all double excitations greater than 0.037490 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1024 % Double Excitation Contribution : 3.8976 % ||T1||/||T2|| : 4.9656 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 | | 0.969737 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.074522 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.107579 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.053375 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.073636 | | 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.040442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196064 Printed all double excitations greater than 0.039485 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8401 % Double Excitation Contribution : 5.1599 % ||T1||/||T2|| : 4.2872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 56 | | -0.889469 | | 1 1 | 5 2 | 60 | | -0.198368 | | 1 1 | 3 3 | 113 | | 0.302009 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 5 1 2 2 | 60 56 | 1826 | -0.059399 | | 1 1 1 1 | 2 1 3 2 | 112 56 | 6272 | -0.066210 | | 1 1 1 1 | 6 1 3 2 | 116 56 | 6726 | -0.063584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.194772 Printed all double excitations greater than 0.045431 -------------------------- 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 0.2316286752 6.3029368745 2 0.2976082933 8.0983336136 3 0.4480537148 12.1921617793 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -119.753648513368773 @@ 1 2 -119.687668895235049 @@ 1 3 -119.537223473784721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2916 % Double Excitation Contribution (+/-): 0.0875 % / 0.6209 % ||T1||/||T2|| : 11.8387 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 | | 0.961562 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.036223 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.027692 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.022080 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.024599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.199290 Printed all double excitations greater than 0.016834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3418 % Double Excitation Contribution (+/-): 0.0630 % / 0.5952 % ||T1||/||T2|| : 12.2857 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 | | 0.965812 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.037255 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.025001 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.018508 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.030192 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.018751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.199341 Printed all double excitations greater than 0.016225 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0321 % Double Excitation Contribution (+/-): 0.2269 % / 0.7411 % ||T1||/||T2|| : 10.1150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 56 | | 0.537940 | | 1 1 | 3 3 | 113 | | 0.799895 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 2 | 112 56 | (+) 6272 | 0.020190 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.025804 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.029751 | | 1 1 1 1 | 6 3 3 3 | 116 113 | (-) 6783 | 0.019808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.199030 Printed all double excitations greater than 0.019677 ******************************************************************************* -------------------------- 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 0.2588738257 7.0443151319 2 0.4560529340 12.4098316082 3 0.5004119819 13.6169027037 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -119.726403362896534 @@ 2 2 -119.529224254517388 @@ 2 3 -119.484865206620469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1843 % Double Excitation Contribution : 4.8157 % ||T1||/||T2|| : 4.4458 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 | | 0.965489 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.093663 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.102525 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.074758 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.049586 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.063253 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.053646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195125 Printed all double excitations greater than 0.043890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9842 % Double Excitation Contribution : 4.0158 % ||T1||/||T2|| : 4.8889 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 | | 0.967291 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.094914 | | 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | 0.070815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195943 Printed all double excitations greater than 0.040079 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6093 % Double Excitation Contribution : 5.3907 % ||T1||/||T2|| : 4.1893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.909742 | | 2 1 | 3 2 | 34 | | 0.272363 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 44 2 1 | 45 44 | 7097 | -0.047689 | | 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.072975 | | 1 1 2 1 | 8 44 1 1 | 101 44 | 7153 | -0.073472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.194535 Printed all double excitations greater than 0.046436 ******************************************************************************* -------------------------- 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 0.2301063150 6.2615113460 2 0.3965569526 10.7908635996 3 0.4954863411 13.4828691977 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -119.755170873576589 @@ 2 2 -119.588720235909420 @@ 2 3 -119.489790847484628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3217 % Double Excitation Contribution (+/-): 0.0649 % / 0.6135 % ||T1||/||T2|| : 12.1003 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 | | 0.938281 | | 2 1 | 2 3 | 64 | | -0.232813 | | 2 1 | 3 3 | 65 | | -0.232771 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026324 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.036521 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022100 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.018760 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.022897 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.020821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.016472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2359 % Double Excitation Contribution (+/-): 0.0728 % / 0.6913 % ||T1||/||T2|| : 11.3964 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 | | 0.278081 | | 2 1 | 2 3 | 64 | | 0.902984 | | 2 1 | 3 3 | 65 | | 0.213458 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.035231 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.031264 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.023878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.199234 Printed all double excitations greater than 0.017482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1550 % Double Excitation Contribution (+/-): 0.4316 % / 1.4134 % ||T1||/||T2|| : 7.2939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.873063 | | 2 1 | 3 2 | 34 | | 0.279887 | | 2 1 | 3 3 | 65 | | 0.345024 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | 0.027461 | | 2 1 1 1 | 31 32 1 2 | 31 87 | (+) 14135 | 0.027335 | | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.032409 | | 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.035334 | | 1 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | 0.035388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198146 Printed all double excitations greater than 0.027166 ******************************************************************************* -------------------------- 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 0.2588738257 7.0443151319 2 0.4560529340 12.4098316082 3 0.5004119819 13.6169027037 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -119.726403362896605 @@ 3 2 -119.529224254517217 @@ 3 3 -119.484865206620498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1843 % Double Excitation Contribution : 4.8157 % ||T1||/||T2|| : 4.4458 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 | | 0.965489 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.093663 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.102525 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.074758 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.049586 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.063253 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.053646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195125 Printed all double excitations greater than 0.043890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9842 % Double Excitation Contribution : 4.0158 % ||T1||/||T2|| : 4.8889 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 | | 0.967291 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.094914 | | 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | 0.070815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195943 Printed all double excitations greater than 0.040079 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6093 % Double Excitation Contribution : 5.3907 % ||T1||/||T2|| : 4.1893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.909742 | | 3 1 | 3 2 | 34 | | 0.272363 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 44 2 1 | 45 44 | 7097 | -0.047689 | | 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.072975 | | 4 1 2 1 | 8 44 1 1 | 101 44 | 7153 | -0.073472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.194535 Printed all double excitations greater than 0.046436 ******************************************************************************* -------------------------- 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 0.2301063150 6.2615113460 2 0.3965569526 10.7908635996 3 0.4954863411 13.4828691977 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -119.755170873576645 @@ 3 2 -119.588720235909364 @@ 3 3 -119.489790847484926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3217 % Double Excitation Contribution (+/-): 0.0649 % / 0.6135 % ||T1||/||T2|| : 12.1003 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 | | 0.938281 | | 3 1 | 2 3 | 64 | | -0.232813 | | 3 1 | 3 3 | 65 | | -0.232771 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026324 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.036521 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.022100 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.018760 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.022897 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.020821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.016472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2359 % Double Excitation Contribution (+/-): 0.0728 % / 0.6913 % ||T1||/||T2|| : 11.3964 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 | | 0.278081 | | 3 1 | 2 3 | 64 | | 0.902984 | | 3 1 | 3 3 | 65 | | 0.213458 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.035231 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.031264 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.023878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.199234 Printed all double excitations greater than 0.017482 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1550 % Double Excitation Contribution (+/-): 0.4316 % / 1.4134 % ||T1||/||T2|| : 7.2939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.873063 | | 3 1 | 3 2 | 34 | | 0.279887 | | 3 1 | 3 3 | 65 | | 0.345024 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | 0.027461 | | 3 1 1 1 | 31 32 1 2 | 31 87 | (+) 14135 | 0.027335 | | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.032409 | | 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.035334 | | 4 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | 0.035388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198146 Printed all double excitations greater than 0.027166 ******************************************************************************* -------------------------- 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 0.4603739955 12.5274136731 2 0.6912446967 18.8097250255 3 0.7170191143 19.5110826062 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -119.524903193008953 @@ 4 2 -119.294032491838806 @@ 4 3 -119.268258074215495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9244 % Double Excitation Contribution : 7.0756 % ||T1||/||T2|| : 3.6240 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 | | 0.960425 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.103278 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.069555 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.063927 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.069555 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.063927 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.075997 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.076967 | | 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.070253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.192795 Printed all double excitations greater than 0.053200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.3917 % Double Excitation Contribution : 93.6083 % ||T1||/||T2|| : 0.2613 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 | | 0.197165 | | 4 1 | 1 3 | 33 | | -0.138184 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.734906 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.286777 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.254591 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.286777 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.254591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.050564 Printed all double excitations greater than 0.193503 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7905 % Double Excitation Contribution : 9.2095 % ||T1||/||T2|| : 3.1398 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 | | 0.940913 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.146095 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.073466 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.073466 | | 4 1 1 1 | 4 35 1 1 | 4 35 | 30640 | 0.067687 | | 4 1 1 1 | 8 35 1 1 | 8 35 | 30644 | 0.069075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.190568 Printed all double excitations greater than 0.060694 ******************************************************************************* -------------------------- 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 0.4516497661 12.2900153146 2 0.6714187094 18.2702324660 3 0.7155242339 19.4704048415 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -119.533627422422612 @@ 4 2 -119.313858479202651 @@ 4 3 -119.269752954606716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1584 % Double Excitation Contribution (+/-): 0.0712 % / 0.7703 % ||T1||/||T2|| : 10.8547 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 | | 0.989451 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.033022 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.038527 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.027478 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.019663 | | 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.022519 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.023585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.018347 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2527 % Double Excitation Contribution (+/-): 0.1789 % / 98.5685 % ||T1||/||T2|| : 0.1126 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 | | -0.073785 | | 3 2 | 1 1 | 49 | | 0.073785 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.749811 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.321311 | | 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.272388 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.321311 | | 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | -0.272388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.022385 Printed all double excitations greater than 0.198743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7866 % Double Excitation Contribution (+/-): 0.5051 % / 1.7083 % ||T1||/||T2|| : 6.6468 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 | | 0.977000 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 35 1 1 | 4 35 | (-) 30640 | -0.035160 | | 4 1 1 1 | 8 35 1 1 | 8 35 | (-) 30644 | -0.036060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197774 Printed all double excitations greater than 0.029755 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 : -119.9852771885553580 Iter. 1: Coupled cluster CC3 energy : -119.9930954953398583 Iter. 2: Coupled cluster CC3 energy : -119.9931562801191518 Iter. 3: Coupled cluster CC3 energy : -119.9933182055614651 Iter. 4: Coupled cluster CC3 energy : -119.9933451984775417 Iter. 5: Coupled cluster CC3 energy : -119.9933393718352193 Iter. 6: Coupled cluster CC3 energy : -119.9933386575338687 Iter. 7: Coupled cluster CC3 energy : -119.9933392959881360 Iter. 8: Coupled cluster CC3 energy : -119.9933392586395513 Iter. 9: Coupled cluster CC3 energy : -119.9933392579069675 CC3 energy converged to within 0.10D-07 is -119.993339257907 Final 2-norm of the CC vector function: 6.44585447D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -119.6433042915 Total RSTAR energy: -119.9852771886 Total CC3 energy: -119.9933392579 +--------------------------------------------+ ! 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= 0.475558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2464861048 6.7072280992 2 0.3282934875 8.9333202215 3 0.4690707608 12.7640646936 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -119.746853153140634 @@ 1 2 -119.665045770426218 @@ 1 3 -119.524268497114946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7641 % Double Excitation Contribution : 4.2359 % ||T1||/||T2|| : 4.7547 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 | | 0.962859 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | 0.047611 | | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.078659 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.082724 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.077432 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.049376 | | 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | 0.044971 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.049237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.195718 Printed all double excitations greater than 0.041163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6172 % Double Excitation Contribution : 4.3828 % ||T1||/||T2|| : 4.6708 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 | | 0.967617 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.079464 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.114388 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.055306 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.077062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.195568 Printed all double excitations greater than 0.041870 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3961 % Double Excitation Contribution : 7.6039 % ||T1||/||T2|| : 3.4859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 56 | | -0.906181 | | 1 1 | 5 2 | 60 | | -0.196924 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 56 56 | 1596 | -0.057772 | | 1 1 1 1 | 5 1 2 2 | 60 56 | 1826 | -0.076468 | | 1 1 1 1 | 2 1 3 2 | 112 56 | 6272 | -0.101405 | | 1 1 1 1 | 6 1 3 2 | 116 56 | 6726 | -0.083466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.192246 Printed all double excitations greater than 0.055150 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= 0.469071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246484 6.707173 2 0.328291 8.933261 3 0.469083 12.764399 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -119.524256200709047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7641 % Double Excitation Contribution : 4.2359 % ||T1||/||T2|| : 4.7547 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 | | 0.962857 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | 0.047610 | | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.078658 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.082723 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.077432 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.049376 | | 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | 0.044971 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.049237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.195718 Printed all double excitations greater than 0.041163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6172 % Double Excitation Contribution : 4.3828 % ||T1||/||T2|| : 4.6708 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 | | 0.967617 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.079465 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.114388 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.055306 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.077061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.195568 Printed all double excitations greater than 0.041870 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4021 % Double Excitation Contribution : 7.5979 % ||T1||/||T2|| : 3.4873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 56 | | -0.906219 | | 1 1 | 5 2 | 60 | | -0.196927 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 56 56 | 1596 | -0.057724 | | 1 1 1 1 | 5 1 2 2 | 60 56 | 1826 | -0.076432 | | 1 1 1 1 | 2 1 3 2 | 112 56 | 6272 | -0.101333 | | 1 1 1 1 | 6 1 3 2 | 116 56 | 6726 | -0.083430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.192252 Printed all double excitations greater than 0.055129 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= 0.328291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246493 6.707410 2 0.328291 8.933255 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -119.665048169711980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8045 % Double Excitation Contribution : 4.1955 % ||T1||/||T2|| : 4.7786 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 | | 0.963069 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | 0.046917 | | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.078171 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.082310 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.077105 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.049163 | | 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | 0.044920 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.049165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.195760 Printed all double excitations greater than 0.040966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6412 % Double Excitation Contribution : 4.3588 % ||T1||/||T2|| : 4.6842 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 | | 0.967741 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.079208 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.114013 | | 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.055243 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.076960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.195593 Printed all double excitations greater than 0.041756 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246498 6.707547 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -119.746841438272426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8254 % Double Excitation Contribution : 4.1746 % ||T1||/||T2|| : 4.7911 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 | | 0.963179 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | 0.046561 | | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.077928 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.082099 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.076939 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.049049 | | 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | 0.044890 | | 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.049120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195781 Printed all double excitations greater than 0.040864 -------------------------- 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= 0.448054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2321079606 6.3159788932 2 0.2985123411 8.1229340059 3 0.4465019745 12.1499367787 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -119.761231297340956 @@ 1 2 -119.694826916778851 @@ 1 3 -119.546837283403306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1473 % Double Excitation Contribution (+/-): 0.1110 % / 0.7417 % ||T1||/||T2|| : 10.7830 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 | | 0.961142 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.040221 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.030204 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.023293 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.025547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.199145 Printed all double excitations greater than 0.018468 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2315 % Double Excitation Contribution (+/-): 0.0833 % / 0.6852 % ||T1||/||T2|| : 11.3632 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 | | 0.966596 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.040722 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026523 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.019942 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.031174 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.019275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.199230 Printed all double excitations greater than 0.017533 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4754 % Double Excitation Contribution (+/-): 0.4559 % / 1.0688 % ||T1||/||T2|| : 8.0367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 56 | | 0.651915 | | 1 1 | 3 3 | 113 | | 0.702099 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 2 | 112 56 | (+) 6272 | 0.034911 | | 1 1 1 1 | 2 1 3 2 | 112 56 | (-) 6272 | 0.033527 | | 1 1 1 1 | 6 1 3 2 | 116 56 | (+) 6726 | 0.026442 | | 1 1 1 1 | 6 1 3 2 | 116 56 | (-) 6726 | 0.029081 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.028205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.198469 Printed all double excitations greater than 0.024695 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= 0.446502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232107 6.315941 2 0.298511 8.122900 3 0.446499 12.149846 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -119.546840607143864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1473 % Double Excitation Contribution (+/-): 0.1110 % / 0.7417 % ||T1||/||T2|| : 10.7830 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 | | 0.961142 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.040221 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.030205 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.023293 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.025547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.199145 Printed all double excitations greater than 0.018468 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2315 % Double Excitation Contribution (+/-): 0.0833 % / 0.6852 % ||T1||/||T2|| : 11.3632 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 | | 0.966596 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.040722 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026522 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.019942 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.031174 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.019275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.199230 Printed all double excitations greater than 0.017533 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4754 % Double Excitation Contribution (+/-): 0.4559 % / 1.0688 % ||T1||/||T2|| : 8.0367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 56 | | 0.651914 | | 1 1 | 3 3 | 113 | | 0.702099 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 2 | 112 56 | (+) 6272 | 0.034911 | | 1 1 1 1 | 2 1 3 2 | 112 56 | (-) 6272 | 0.033527 | | 1 1 1 1 | 6 1 3 2 | 116 56 | (+) 6726 | 0.026442 | | 1 1 1 1 | 6 1 3 2 | 116 56 | (-) 6726 | 0.029081 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.028205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.198469 Printed all double excitations greater than 0.024695 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= 0.298511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232079 6.315178 2 0.298459 8.121492 Converged root to diff. 0.000052 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -119.694879910113627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1550 % Double Excitation Contribution (+/-): 0.1098 % / 0.7352 % ||T1||/||T2|| : 10.8325 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 | | 0.961204 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.039979 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.030057 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.023239 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.025507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.199153 Printed all double excitations greater than 0.018385 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2374 % Double Excitation Contribution (+/-): 0.0820 % / 0.6806 % ||T1||/||T2|| : 11.4071 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 | | 0.966595 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.040511 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.026444 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.019883 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.031135 | | 1 1 1 1 | 8 2 3 3 | 118 112 | (-) 7015 | -0.019256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.199236 Printed all double excitations greater than 0.017466 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232067 6.314865 Converged root to diff. 0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -119.761272248670608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1578 % Double Excitation Contribution (+/-): 0.1093 % / 0.7329 % ||T1||/||T2|| : 10.8506 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 | | 0.961229 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.039899 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.030005 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.023219 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | -0.025496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018354 ******************************************************************************* -------------------------- 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= 0.500412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2585325606 7.0350288361 2 0.4553892985 12.3917731679 3 0.4940209218 13.4429931102 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -119.734806697348517 @@ 2 2 -119.537949959360162 @@ 2 3 -119.499318336129789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4112 % Double Excitation Contribution : 5.5888 % ||T1||/||T2|| : 4.1101 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 | | 0.961283 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.103828 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.110086 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.079785 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.053048 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.065272 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.194331 Printed all double excitations greater than 0.047281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3419 % Double Excitation Contribution : 4.6581 % ||T1||/||T2|| : 4.5242 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 | | 0.963794 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.102274 | | 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | 0.073445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.195286 Printed all double excitations greater than 0.043165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2760 % Double Excitation Contribution : 7.7240 % ||T1||/||T2|| : 3.4564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.903759 | | 2 1 | 3 2 | 34 | | 0.266278 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 44 2 1 | 45 44 | 7097 | -0.060434 | | 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.105483 | | 1 1 2 1 | 8 44 1 1 | 101 44 | 7153 | -0.092794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.192121 Printed all double excitations greater than 0.055584 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= 0.494021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258531 7.034988 2 0.455389 12.391766 3 0.494032 13.443307 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -119.499306795618139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4113 % Double Excitation Contribution : 5.5887 % ||T1||/||T2|| : 4.1101 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 | | 0.961283 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.103828 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.110086 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.079785 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.053048 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.065272 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.194331 Printed all double excitations greater than 0.047281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3419 % Double Excitation Contribution : 4.6581 % ||T1||/||T2|| : 4.5242 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 | | 0.963792 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.102274 | | 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | 0.073445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.195286 Printed all double excitations greater than 0.043165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2817 % Double Excitation Contribution : 7.7183 % ||T1||/||T2|| : 3.4578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.903794 | | 2 1 | 3 2 | 34 | | 0.266268 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 44 2 1 | 45 44 | 7097 | -0.060402 | | 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.105411 | | 1 1 2 1 | 8 44 1 1 | 101 44 | 7153 | -0.092761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.192127 Printed all double excitations greater than 0.055564 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= 0.455389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258529 7.034943 2 0.455393 12.391867 Converged root to diff. -0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -119.537946524413286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4239 % Double Excitation Contribution : 5.5761 % ||T1||/||T2|| : 4.1151 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 | | 0.961352 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.103643 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.109958 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.079695 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.053011 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.065249 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.194344 Printed all double excitations greater than 0.047227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3523 % Double Excitation Contribution : 4.6477 % ||T1||/||T2|| : 4.5294 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 | | 0.963843 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.102156 | | 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | 0.073419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.195297 Printed all double excitations greater than 0.043117 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.258529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258515 7.034549 Converged root to diff. 0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -119.734824332536022 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4773 % Double Excitation Contribution : 5.5227 % ||T1||/||T2|| : 4.1361 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 | | 0.961646 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.102926 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.109394 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.079340 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.052822 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.065166 | | 2 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.194399 Printed all double excitations greater than 0.047001 ******************************************************************************* -------------------------- 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= 0.495486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2308687689 6.2822587716 2 0.3969022027 10.8002583305 3 0.4897898329 13.3278593244 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -119.762470489045640 @@ 2 2 -119.596437055241609 @@ 2 3 -119.503549425036823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2022 % Double Excitation Contribution (+/-): 0.0840 % / 0.7138 % ||T1||/||T2|| : 11.1510 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 | | 0.937769 | | 2 1 | 2 3 | 64 | | -0.231595 | | 2 1 | 3 3 | 65 | | -0.233497 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.028830 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.039368 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.023666 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019839 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.023741 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199201 Printed all double excitations greater than 0.017864 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0825 % Double Excitation Contribution (+/-): 0.0945 % / 0.8230 % ||T1||/||T2|| : 10.3922 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 | | 0.276587 | | 2 1 | 2 3 | 64 | | 0.902255 | | 2 1 | 3 3 | 65 | | 0.213365 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.019591 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.039555 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.033324 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.025620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019157 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1833 % Double Excitation Contribution (+/-): 0.7131 % / 2.1036 % ||T1||/||T2|| : 5.8738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.898387 | | 2 1 | 3 2 | 34 | | 0.282424 | | 2 1 | 3 3 | 65 | | 0.260335 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | 0.042083 | | 2 1 1 1 | 31 32 1 2 | 31 87 | (+) 14135 | 0.036361 | | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.040734 | | 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.052640 | | 1 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | 0.046162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197163 Printed all double excitations greater than 0.033566 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= 0.489790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230864 6.282132 2 0.396899 10.800162 3 0.489801 13.328168 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -119.503538090115214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2022 % Double Excitation Contribution (+/-): 0.0840 % / 0.7138 % ||T1||/||T2|| : 11.1509 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 | | 0.937772 | | 2 1 | 2 3 | 64 | | -0.231586 | | 2 1 | 3 3 | 65 | | -0.233494 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.028831 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.039369 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.023666 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019839 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.023741 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199201 Printed all double excitations greater than 0.017864 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0826 % Double Excitation Contribution (+/-): 0.0945 % / 0.8230 % ||T1||/||T2|| : 10.3923 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 | | 0.276570 | | 2 1 | 2 3 | 64 | | 0.902259 | | 2 1 | 3 3 | 65 | | 0.213371 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.019590 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.039555 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.033324 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.025620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019157 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1852 % Double Excitation Contribution (+/-): 0.7126 % / 2.1022 % ||T1||/||T2|| : 5.8759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | -0.898406 | | 2 1 | 3 2 | 34 | | 0.282409 | | 2 1 | 3 3 | 65 | | 0.260320 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | 0.042055 | | 2 1 1 1 | 31 32 1 2 | 31 87 | (+) 14135 | 0.036346 | | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.040729 | | 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.052609 | | 1 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | 0.046144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197165 Printed all double excitations greater than 0.033555 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= 0.396899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230839 6.281440 2 0.396896 10.800076 Converged root to diff. 0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -119.596443755269448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2066 % Double Excitation Contribution (+/-): 0.0832 % / 0.7102 % ||T1||/||T2|| : 11.1824 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 | | 0.937817 | | 2 1 | 2 3 | 64 | | -0.231580 | | 2 1 | 3 3 | 65 | | -0.233420 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.028734 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.039257 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.023604 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019808 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.023721 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199205 Printed all double excitations greater than 0.017814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0880 % Double Excitation Contribution (+/-): 0.0936 % / 0.8184 % ||T1||/||T2|| : 10.4236 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 | | 0.276517 | | 2 1 | 2 3 | 64 | | 0.902320 | | 2 1 | 3 3 | 65 | | 0.213370 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.019462 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.039427 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.033254 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.025567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.199086 Printed all double excitations greater than 0.019100 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230796 6.280283 Converged root to diff. 0.000042 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -119.762543079648353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2133 % Double Excitation Contribution (+/-): 0.0820 % / 0.7046 % ||T1||/||T2|| : 11.2302 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 | | 0.937901 | | 2 1 | 2 3 | 64 | | -0.231529 | | 2 1 | 3 3 | 65 | | -0.233289 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.028588 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.039083 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.023512 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019763 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.023687 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199212 Printed all double excitations greater than 0.017739 ******************************************************************************* -------------------------- 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= 0.500412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2585325606 7.0350288361 2 0.4553892985 12.3917731679 3 0.4940209218 13.4429931102 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -119.734806697348489 @@ 3 2 -119.537949959360546 @@ 3 3 -119.499318336129832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4112 % Double Excitation Contribution : 5.5888 % ||T1||/||T2|| : 4.1101 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 | | 0.961283 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.103828 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.110086 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.079785 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.053048 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.065272 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.194331 Printed all double excitations greater than 0.047281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3419 % Double Excitation Contribution : 4.6581 % ||T1||/||T2|| : 4.5242 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 | | 0.963794 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.102274 | | 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | 0.073445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.195286 Printed all double excitations greater than 0.043165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2760 % Double Excitation Contribution : 7.7240 % ||T1||/||T2|| : 3.4564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.903759 | | 3 1 | 3 2 | 34 | | 0.266278 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 44 2 1 | 45 44 | 7097 | -0.060434 | | 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.105483 | | 4 1 2 1 | 8 44 1 1 | 101 44 | 7153 | -0.092794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.192121 Printed all double excitations greater than 0.055584 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= 0.494021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258531 7.034988 2 0.455389 12.391766 3 0.494032 13.443307 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -119.499306795618168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4113 % Double Excitation Contribution : 5.5887 % ||T1||/||T2|| : 4.1101 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 | | 0.961283 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.103828 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.110086 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.079785 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.053048 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.065272 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.194331 Printed all double excitations greater than 0.047281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3419 % Double Excitation Contribution : 4.6581 % ||T1||/||T2|| : 4.5242 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 | | 0.963792 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.102274 | | 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | 0.073445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.195286 Printed all double excitations greater than 0.043165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2817 % Double Excitation Contribution : 7.7183 % ||T1||/||T2|| : 3.4578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.903794 | | 3 1 | 3 2 | 34 | | 0.266268 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 44 2 1 | 45 44 | 7097 | -0.060402 | | 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.105411 | | 4 1 2 1 | 8 44 1 1 | 101 44 | 7153 | -0.092761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.192127 Printed all double excitations greater than 0.055564 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= 0.455389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258529 7.034943 2 0.455393 12.391867 Converged root to diff. -0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -119.537946524413684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4239 % Double Excitation Contribution : 5.5761 % ||T1||/||T2|| : 4.1151 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 | | 0.961352 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.103643 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.109958 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.079695 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.053011 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.065249 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.194344 Printed all double excitations greater than 0.047227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3523 % Double Excitation Contribution : 4.6477 % ||T1||/||T2|| : 4.5294 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 | | 0.963843 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.102156 | | 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | 0.073419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.195297 Printed all double excitations greater than 0.043117 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.258529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258515 7.034549 Converged root to diff. 0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -119.734824332535993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4773 % Double Excitation Contribution : 5.5227 % ||T1||/||T2|| : 4.1361 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 | | 0.961646 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.102926 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.109394 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | 0.079340 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.052822 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.065166 | | 3 1 1 1 | 26 32 3 2 | 88 87 | 14192 | -0.055042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.194399 Printed all double excitations greater than 0.047001 ******************************************************************************* -------------------------- 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= 0.495486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2308687689 6.2822587716 2 0.3969022027 10.8002583305 3 0.4897898329 13.3278593244 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -119.762470489045640 @@ 3 2 -119.596437055241523 @@ 3 3 -119.503549425037036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2022 % Double Excitation Contribution (+/-): 0.0840 % / 0.7138 % ||T1||/||T2|| : 11.1510 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 | | 0.937769 | | 3 1 | 2 3 | 64 | | -0.231595 | | 3 1 | 3 3 | 65 | | -0.233497 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.028830 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.039368 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.023666 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019839 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.023741 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199201 Printed all double excitations greater than 0.017864 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0825 % Double Excitation Contribution (+/-): 0.0945 % / 0.8230 % ||T1||/||T2|| : 10.3922 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 | | 0.276587 | | 3 1 | 2 3 | 64 | | 0.902255 | | 3 1 | 3 3 | 65 | | 0.213365 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.019591 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.039555 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.033324 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.025620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019157 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1833 % Double Excitation Contribution (+/-): 0.7131 % / 2.1036 % ||T1||/||T2|| : 5.8738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.898387 | | 3 1 | 3 2 | 34 | | 0.282424 | | 3 1 | 3 3 | 65 | | 0.260335 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | 0.042083 | | 3 1 1 1 | 31 32 1 2 | 31 87 | (+) 14135 | 0.036361 | | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.040734 | | 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.052640 | | 4 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | 0.046162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197163 Printed all double excitations greater than 0.033566 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= 0.489790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230864 6.282132 2 0.396899 10.800162 3 0.489801 13.328168 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -119.503538090115569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2022 % Double Excitation Contribution (+/-): 0.0840 % / 0.7138 % ||T1||/||T2|| : 11.1509 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 | | 0.937772 | | 3 1 | 2 3 | 64 | | -0.231586 | | 3 1 | 3 3 | 65 | | -0.233494 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.028831 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.039369 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.023666 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019839 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.023741 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199201 Printed all double excitations greater than 0.017864 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0826 % Double Excitation Contribution (+/-): 0.0945 % / 0.8230 % ||T1||/||T2|| : 10.3923 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 | | 0.276570 | | 3 1 | 2 3 | 64 | | 0.902259 | | 3 1 | 3 3 | 65 | | 0.213371 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.019590 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.039555 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.033324 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.025620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019157 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1852 % Double Excitation Contribution (+/-): 0.7126 % / 2.1022 % ||T1||/||T2|| : 5.8759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | -0.898406 | | 3 1 | 3 2 | 34 | | 0.282409 | | 3 1 | 3 3 | 65 | | 0.260320 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | 0.042055 | | 3 1 1 1 | 31 32 1 2 | 31 87 | (+) 14135 | 0.036346 | | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.040729 | | 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.052609 | | 4 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | 0.046144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197165 Printed all double excitations greater than 0.033555 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= 0.396899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230839 6.281440 2 0.396896 10.800076 Converged root to diff. 0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -119.596443755269348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2066 % Double Excitation Contribution (+/-): 0.0832 % / 0.7102 % ||T1||/||T2|| : 11.1824 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 | | 0.937817 | | 3 1 | 2 3 | 64 | | -0.231580 | | 3 1 | 3 3 | 65 | | -0.233420 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.028734 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.039257 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.023604 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019808 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.023721 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199205 Printed all double excitations greater than 0.017814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0880 % Double Excitation Contribution (+/-): 0.0936 % / 0.8184 % ||T1||/||T2|| : 10.4236 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 | | 0.276517 | | 3 1 | 2 3 | 64 | | 0.902320 | | 3 1 | 3 3 | 65 | | 0.213370 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.019462 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.039427 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.033254 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.025567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.199086 Printed all double excitations greater than 0.019100 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.230839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.230796 6.280283 Converged root to diff. 0.000042 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -119.762543079648353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2133 % Double Excitation Contribution (+/-): 0.0820 % / 0.7046 % ||T1||/||T2|| : 11.2302 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 | | 0.937901 | | 3 1 | 2 3 | 64 | | -0.231529 | | 3 1 | 3 3 | 65 | | -0.233289 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.028588 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.039083 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | -0.023512 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019763 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.023687 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | 0.021400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199212 Printed all double excitations greater than 0.017739 ******************************************************************************* -------------------------- 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= 0.717019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4585767852 12.4785090916 2 0.6388781079 17.3847576568 3 0.7087222907 19.2853145515 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -119.534762472715244 @@ 4 2 -119.354461150030716 @@ 4 3 -119.284616967164879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7034 % Double Excitation Contribution : 9.2966 % ||T1||/||T2|| : 3.1236 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 | | 0.948735 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.136330 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.082970 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.078849 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.082970 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.078849 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.080053 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.079771 | | 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.071799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.190477 Printed all double excitations greater than 0.060981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1220 % Double Excitation Contribution : 95.8780 % ||T1||/||T2|| : 0.2073 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 | | 0.089595 | | 4 1 | 1 3 | 33 | | -0.172334 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.762352 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.248878 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.258127 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.248878 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.258127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.040605 Printed all double excitations greater than 0.195835 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1600 % Double Excitation Contribution : 10.8400 % ||T1||/||T2|| : 2.8679 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 | | 0.932982 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.095957 | | 4 1 1 1 | 4 35 1 1 | 4 35 | 30640 | 0.097934 | | 4 1 1 1 | 8 35 1 1 | 8 35 | 30644 | 0.086379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.188849 Printed all double excitations greater than 0.065848 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= 0.708722 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458580 12.478608 2 0.639047 17.389353 3 0.708743 19.285874 Converged root to diff. -0.000021 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -119.284596395921170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7090 % Double Excitation Contribution : 9.2910 % ||T1||/||T2|| : 3.1246 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 | | 0.948764 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.136193 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.082935 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.078809 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.082935 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.078809 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.080082 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.079786 | | 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.071815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.190483 Printed all double excitations greater than 0.060962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1200 % Double Excitation Contribution : 95.8800 % ||T1||/||T2|| : 0.2073 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 | | 0.089677 | | 4 1 | 1 3 | 33 | | -0.172217 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.762274 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.249044 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.258210 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.249044 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.258210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.040596 Printed all double excitations greater than 0.195837 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1744 % Double Excitation Contribution : 10.8256 % ||T1||/||T2|| : 2.8701 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 | | 0.933060 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.095953 | | 4 1 1 1 | 4 35 1 1 | 4 35 | 30640 | 0.097817 | | 4 1 1 1 | 8 35 1 1 | 8 35 | 30644 | 0.086322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.188864 Printed all double excitations greater than 0.065804 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= 0.639047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458618 12.479631 2 0.640410 17.426431 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= 0.640410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458617 12.479616 2 0.640384 17.425732 Converged root to diff. 0.000026 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -119.352955387252692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7749 % Double Excitation Contribution : 9.2251 % ||T1||/||T2|| : 3.1369 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 | | 0.949113 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.135114 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.082611 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.078430 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.082611 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.078430 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.079990 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.079708 | | 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.071776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.190552 Printed all double excitations greater than 0.060746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1097 % Double Excitation Contribution : 95.8903 % ||T1||/||T2|| : 0.2070 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 | | 0.090358 | | 4 1 | 1 3 | 33 | | -0.171395 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.761467 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.250779 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.258733 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.250779 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.258733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.040545 Printed all double excitations greater than 0.195847 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.458617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458707 12.482063 Converged root to diff. -0.000090 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -119.534631885222055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9245 % Double Excitation Contribution : 9.0755 % ||T1||/||T2|| : 3.1652 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 | | 0.949900 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.132677 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.081823 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.077543 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.081823 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.077543 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.079781 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.079551 | | 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | 0.071717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.190709 Printed all double excitations greater than 0.060251 ******************************************************************************* -------------------------- 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= 0.715524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4521518593 12.3036779659 2 0.6178177585 16.8116763995 3 0.7063007856 19.2194220439 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -119.541187398559984 @@ 4 2 -119.375521499360616 @@ 4 3 -119.287038472340086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9934 % Double Excitation Contribution (+/-): 0.0923 % / 0.9142 % ||T1||/||T2|| : 9.9171 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 | | 0.988600 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.036708 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.041650 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.029509 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.020985 | | 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.023308 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.024330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198991 Printed all double excitations greater than 0.020065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8241 % Double Excitation Contribution (+/-): 0.2604 % / 98.9155 % ||T1||/||T2|| : 0.0912 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 | | -0.060128 | | 3 2 | 1 1 | 49 | | 0.060128 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.771556 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.282574 | | 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.276094 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.282574 | | 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | -0.276094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.018156 Printed all double excitations greater than 0.199174 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9171 % Double Excitation Contribution (+/-): 0.7829 % / 3.3000 % ||T1||/||T2|| : 4.8469 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 | | 0.967820 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 63 32 | (-) 5147 | -0.052252 | | 3 2 1 1 | 1 1 2 3 | 32 63 | (-) 10200 | 0.052252 | | 4 1 1 1 | 4 35 1 1 | 4 35 | (-) 30640 | -0.049697 | | 4 1 1 1 | 8 35 1 1 | 8 35 | (-) 30644 | -0.044399 | | 3 1 2 1 | 13 12 1 2 | 61 67 | (+) 34217 | -0.043211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.195875 Printed all double excitations greater than 0.040412 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= 0.706301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452144 12.303455 2 0.618005 16.816762 3 0.706334 19.220326 Converged root to diff. -0.000033 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -119.287005247088857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9934 % Double Excitation Contribution (+/-): 0.0923 % / 0.9142 % ||T1||/||T2|| : 9.9171 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 | | 0.988600 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.036709 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.041650 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.029510 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.020985 | | 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.023308 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.024330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198991 Printed all double excitations greater than 0.020065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8255 % Double Excitation Contribution (+/-): 0.2607 % / 98.9138 % ||T1||/||T2|| : 0.0912 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 | | -0.060178 | | 3 2 | 1 1 | 49 | | 0.060178 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.771411 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.282772 | | 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.276159 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.282772 | | 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | -0.276159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.018172 Printed all double excitations greater than 0.199173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9269 % Double Excitation Contribution (+/-): 0.7813 % / 3.2918 % ||T1||/||T2|| : 4.8530 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 | | 0.967865 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 63 32 | (-) 5147 | -0.052096 | | 3 2 1 1 | 1 1 2 3 | 32 63 | (-) 10200 | 0.052096 | | 4 1 1 1 | 4 35 1 1 | 4 35 | (-) 30640 | -0.049605 | | 4 1 1 1 | 8 35 1 1 | 8 35 | (-) 30644 | -0.044363 | | 3 1 2 1 | 13 12 1 2 | 61 67 | (+) 34217 | -0.043109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.195885 Printed all double excitations greater than 0.040364 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= 0.618005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452123 12.302890 2 0.619710 16.863157 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= 0.619710 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452124 12.302928 2 0.619678 16.862309 Converged root to diff. 0.000031 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -119.373660785332746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9992 % Double Excitation Contribution (+/-): 0.0915 % / 0.9093 % ||T1||/||T2|| : 9.9458 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 | | 0.988631 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.036576 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.041519 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.029436 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.020950 | | 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.023283 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.024309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198997 Printed all double excitations greater than 0.020008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8385 % Double Excitation Contribution (+/-): 0.2593 % / 98.9022 % ||T1||/||T2|| : 0.0920 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 | | -0.060627 | | 3 2 | 1 1 | 49 | | 0.060627 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.770019 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.284703 | | 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.276644 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.284703 | | 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | -0.276644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.018314 Printed all double excitations greater than 0.199160 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.452124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.452083 12.301811 Converged root to diff. 0.000041 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -119.541255995025168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0081 % Double Excitation Contribution (+/-): 0.0902 % / 0.9017 % ||T1||/||T2|| : 9.9907 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 | | 0.988680 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.036369 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.041339 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | -0.029323 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.020893 | | 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.023254 | | 4 1 1 1 | 12 13 1 2 | 12 68 | (-) 34278 | 0.024281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199006 Printed all double excitations greater than 0.019919 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -119.6433042915 Total MP2 energy: -119.9767606580 Total CC2 energy: -119.9783908742 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2468205 | 6.71633 | 54170.827 | 97.58 | | ^1A1 | 2 | 0.3315440 | 9.02177 | 72765.500 | 97.70 | | ^1A1 | 3 | 0.4636034 | 12.61529 | 101749.175 | 94.66 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2308028 | 6.28046 | 50655.352 | 99.48 | | ^3A1 | 2 | 0.2973766 | 8.09203 | 65266.626 | 99.57 | | ^3A1 | 3 | 0.4441325 | 12.08546 | 97475.820 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2605641 | 7.09031 | 57187.217 | 96.81 | | ^1B1 | 2 | 0.4580589 | 12.46442 | 100532.317 | 97.54 | | ^1B1 | 3 | 0.4900675 | 13.33542 | 107557.385 | 94.64 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2302003 | 6.26407 | 50523.124 | 99.57 | | ^3B1 | 2 | 0.3969348 | 10.80115 | 87117.129 | 99.53 | | ^3B1 | 3 | 0.4873129 | 13.26046 | 106952.817 | 98.16 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2605641 | 7.09031 | 57187.217 | 96.81 | | ^1B2 | 2 | 0.4580589 | 12.46442 | 100532.317 | 97.54 | | ^1B2 | 3 | 0.4900675 | 13.33542 | 107557.385 | 94.64 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2302003 | 6.26407 | 50523.124 | 99.57 | | ^3B2 | 2 | 0.3969348 | 10.80115 | 87117.129 | 99.53 | | ^3B2 | 3 | 0.4873129 | 13.26046 | 106952.817 | 98.16 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4663344 | 12.68960 | 102348.565 | 96.55 | | ^1A2 | 2 | 0.7087927 | 19.28723 | 155562.026 | 94.64 | | ^1A2 | 3 | 0.9141455 | 24.87517 | 200631.752 | 1.05 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4535699 | 12.34226 | 99547.082 | 99.54 | | ^3A2 | 2 | 0.7095414 | 19.30761 | 155726.347 | 98.09 | | ^3A2 | 3 | 0.9125791 | 24.83254 | 200287.969 | 1.07 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -119.7315704227 2 ^1A1 -119.6468468604 3 ^1A1 -119.5147875164 1 ^3A1 -119.7475881059 2 ^3A1 -119.6810142413 3 ^3A1 -119.5342583533 1 ^1B1 -119.7178267393 2 ^1B1 -119.5203319302 3 ^1B1 -119.4883233668 1 ^3B1 -119.7481905799 2 ^3B1 -119.5814560262 3 ^3B1 -119.4910779783 1 ^1B2 -119.7178267393 2 ^1B2 -119.5203319302 3 ^1B2 -119.4883233668 1 ^3B2 -119.7481905799 2 ^3B2 -119.5814560262 3 ^3B2 -119.4910779783 1 ^1A2 -119.5120564950 2 ^1A2 -119.2695981252 3 ^1A2 -119.0642453416 1 ^3A2 -119.5248209903 2 ^3A2 -119.2688494244 3 ^3A2 -119.0658117300 Total SCF energy: -119.6433042915 Total RSTAR energy: -119.9783908742 Total CCSD energy: -119.9852771886 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2468771 | 6.71787 | 54183.266 | 96.49 | | ^1A1 | 2 | 0.3291130 | 8.95562 | 72231.947 | 96.10 | | ^1A1 | 3 | 0.4755576 | 12.94058 | 104372.818 | 94.84 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2316287 | 6.30294 | 50836.618 | 99.29 | | ^3A1 | 2 | 0.2976083 | 8.09833 | 65317.470 | 99.34 | | ^3A1 | 3 | 0.4480537 | 12.19216 | 98336.423 | 99.03 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2588738 | 7.04432 | 56816.237 | 95.18 | | ^1B1 | 2 | 0.4560529 | 12.40983 | 100092.049 | 95.98 | | ^1B1 | 3 | 0.5004120 | 13.61690 | 109827.734 | 94.61 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2301063 | 6.26151 | 50502.498 | 99.32 | | ^3B1 | 2 | 0.3965570 | 10.79086 | 87034.190 | 99.24 | | ^3B1 | 3 | 0.4954863 | 13.48287 | 108746.681 | 98.15 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2588738 | 7.04432 | 56816.237 | 95.18 | | ^1B2 | 2 | 0.4560529 | 12.40983 | 100092.049 | 95.98 | | ^1B2 | 3 | 0.5004120 | 13.61690 | 109827.734 | 94.61 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2301063 | 6.26151 | 50502.498 | 99.32 | | ^3B2 | 2 | 0.3965570 | 10.79086 | 87034.190 | 99.24 | | ^3B2 | 3 | 0.4954863 | 13.48287 | 108746.681 | 98.15 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4603740 | 12.52741 | 101040.412 | 92.92 | | ^1A2 | 2 | 0.6912447 | 18.80973 | 151710.674 | 6.39 | | ^1A2 | 3 | 0.7170191 | 19.51108 | 157367.504 | 90.79 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4516498 | 12.29002 | 99125.665 | 99.16 | | ^3A2 | 2 | 0.6714187 | 18.27023 | 147359.372 | 1.25 | | ^3A2 | 3 | 0.7155242 | 19.47040 | 157039.416 | 97.79 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -119.7384000599 2 ^1A1 -119.6561642170 3 ^1A1 -119.5097196318 1 ^3A1 -119.7536485134 2 ^3A1 -119.6876688952 3 ^3A1 -119.5372234738 1 ^1B1 -119.7264033629 2 ^1B1 -119.5292242545 3 ^1B1 -119.4848652066 1 ^3B1 -119.7551708736 2 ^3B1 -119.5887202359 3 ^3B1 -119.4897908475 1 ^1B2 -119.7264033629 2 ^1B2 -119.5292242545 3 ^1B2 -119.4848652066 1 ^3B2 -119.7551708736 2 ^3B2 -119.5887202359 3 ^3B2 -119.4897908475 1 ^1A2 -119.5249031930 2 ^1A2 -119.2940324918 3 ^1A2 -119.2682580742 1 ^3A2 -119.5336274224 2 ^3A2 -119.3138584792 3 ^3A2 -119.2697529546 Total SCF energy: -119.6433042915 Total RSTAR energy: -119.9852771886 Total CC3 energy: -119.9933392579 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2464978 | 6.70755 | 54100.018 | 95.83 | | ^1A1 | 2 | 0.3282911 | 8.93325 | 72051.565 | 95.64 | | ^1A1 | 3 | 0.4690831 | 12.76440 | 102951.830 | 92.40 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2320670 | 6.31486 | 50932.821 | 99.16 | | ^3A1 | 2 | 0.2984593 | 8.12149 | 65504.255 | 99.24 | | ^3A1 | 3 | 0.4464987 | 12.14985 | 97995.126 | 98.48 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2585149 | 7.03455 | 56737.467 | 94.48 | | ^1B1 | 2 | 0.4553927 | 12.39187 | 99947.151 | 95.35 | | ^1B1 | 3 | 0.4940325 | 13.44331 | 108427.592 | 92.28 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2307962 | 6.28028 | 50653.906 | 99.21 | | ^3B1 | 2 | 0.3968955 | 10.80008 | 87108.493 | 99.09 | | ^3B1 | 3 | 0.4898012 | 13.32817 | 107498.930 | 97.19 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2585149 | 7.03455 | 56737.467 | 94.48 | | ^1B2 | 2 | 0.4553927 | 12.39187 | 99947.151 | 95.35 | | ^1B2 | 3 | 0.4940325 | 13.44331 | 108427.592 | 92.28 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2307962 | 6.28028 | 50653.906 | 99.21 | | ^3B2 | 2 | 0.3968955 | 10.80008 | 87108.493 | 99.09 | | ^3B2 | 3 | 0.4898012 | 13.32817 | 107498.930 | 97.19 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4587074 | 12.48206 | 100674.631 | 90.92 | | ^1A2 | 2 | 0.6403839 | 17.42573 | 140548.013 | 4.11 | | ^1A2 | 3 | 0.7087429 | 19.28587 | 155551.077 | 89.17 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4520833 | 12.30181 | 99220.807 | 99.01 | | ^3A2 | 2 | 0.6196785 | 16.86231 | 136003.703 | 0.84 | | ^3A2 | 3 | 0.7063340 | 19.22033 | 155022.395 | 95.93 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -119.7468414383 2 ^1A1 -119.6650481697 3 ^1A1 -119.5242562007 1 ^3A1 -119.7612722487 2 ^3A1 -119.6948799101 3 ^3A1 -119.5468406071 1 ^1B1 -119.7348243325 2 ^1B1 -119.5379465244 3 ^1B1 -119.4993067956 1 ^3B1 -119.7625430796 2 ^3B1 -119.5964437553 3 ^3B1 -119.5035380901 1 ^1B2 -119.7348243325 2 ^1B2 -119.5379465244 3 ^1B2 -119.4993067956 1 ^3B2 -119.7625430796 2 ^3B2 -119.5964437553 3 ^3B2 -119.5035380901 1 ^1A2 -119.5346318852 2 ^1A2 -119.3529553873 3 ^1A2 -119.2845963959 1 ^3A2 -119.5412559950 2 ^3A2 -119.3736607853 3 ^3A2 -119.2870052471 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 33329.616 8379.763 Date and time (Linux) : Wed Jan 22 13:43:34 2020 Host name : nazare089.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 9 hours 15 minutes 37 seconds Total wall time used in DALTON: 2 hours 19 minutes 42 seconds Date and time (Linux) : Wed Jan 22 13:43:34 2020 Host name : nazare089.cluster