************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 13:24:05 2020 Host name : nazare073.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 2.500 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.91720642 Isotope 1 5 : 0.00000000 0.00000000 -1.58279358 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 -1.5827935776 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9172064224 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 1.322943 0.000000 Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.322943 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 12.199063 0.000000 1.000000 0.000000 IC 12.199063 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 41427.69 MHz ( 1.381879 cm-1) @ Nuclear repulsion energy : 18.000000000000 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 0.34088991 0.86645568 2.89018505 Time used in DERHAM is 0.13 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 4.04 seconds Total CPU time used in HERMIT: 4.35 seconds Total wall time used in HERMIT: 1.10 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 -26.384449 -7.702241 -1.716774 -0.800786 -0.399104 -0.181747 Huckel EWMO eigenvalues for symmetry : 2 -0.764906 -0.274994 Huckel EWMO eigenvalues for symmetry : 3 -0.764906 -0.274994 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 13:24:06 2020 Host name : nazare073.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 1.11 seconds WALL time used in FORMSUP is 0.52 seconds @ 1 -123.998093538 1.85D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.995545 @ MULPOP B 0.42; F -0.42; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.148027852 3.97D-01 -1.50D-01 5 1 1 0 Virial theorem: -V/T = 2.003503 @ MULPOP B 0.22; F -0.22; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -124.159068849 1.68D-01 -1.10D-02 5 1 1 0 Virial theorem: -V/T = 1.999609 @ MULPOP B 0.23; F -0.23; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -124.160810323 6.61D-02 -1.74D-03 5 1 1 0 Virial theorem: -V/T = 2.002074 @ MULPOP B 0.22; F -0.22; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -124.161115525 1.62D-02 -3.05D-04 5 1 1 0 Virial theorem: -V/T = 2.001321 @ MULPOP B 0.22; F -0.22; ----------------------------------------------------------------------------- @ 6 -124.161153432 3.17D-03 -3.79D-05 5 1 1 0 Virial theorem: -V/T = 2.001371 @ MULPOP B 0.23; F -0.23; ----------------------------------------------------------------------------- @ 7 -124.161154641 3.77D-04 -1.21D-06 5 1 1 0 Virial theorem: -V/T = 2.001382 @ MULPOP B 0.23; F -0.23; ----------------------------------------------------------------------------- @ 8 -124.161154668 5.68D-05 -2.71D-08 5 1 1 0 Virial theorem: -V/T = 2.001381 @ MULPOP B 0.23; F -0.23; ----------------------------------------------------------------------------- @ 9 -124.161154668 6.64D-06 -5.89D-10 5 1 1 0 Virial theorem: -V/T = 2.001381 @ MULPOP B 0.23; F -0.23; ----------------------------------------------------------------------------- @ 10 -124.161154668 1.44D-06 -8.38D-12 5 1 1 0 Virial theorem: -V/T = 2.001381 @ MULPOP B 0.23; F -0.23; ----------------------------------------------------------------------------- @ 11 -124.161154668 2.88D-07 -3.13D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -124.161154668295 2.88D-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 -26.36160158 -7.72307025 -1.66822964 -0.82862275 -0.41282975 0.11807585 0.14907571 0.36082114 0.37060440 0.46073378 0.50680849 0.63227085 0.81142237 1.06734195 1.10891682 1.15750082 1.17973758 1.30641745 1.49975626 1.87247589 1.88806985 2.19997034 2.33053745 2.40565758 2.65551519 2 B1 -0.72287416 0.07161336 0.21982889 0.44326918 0.65208534 0.73156459 1.14740274 1.21039086 1.43521269 1.52916440 2.14022452 2.44677194 2.59863785 3.34445894 3.83536847 3.92753751 4.05739572 4.30142615 4.64223111 5.02678929 5.30618934 3 B2 -0.72287416 0.07161336 0.21982889 0.44326918 0.65208534 0.73156459 1.14740274 1.21039086 1.43521269 1.52916440 2.14022452 2.44677194 2.59863785 3.34445894 3.83536847 3.92753751 4.05739572 4.30142615 4.64223111 5.02678929 5.30618934 4 A2 0.37060440 1.06734195 1.17973758 1.87247589 2.40565758 3.38283486 3.54214683 3.90941487 5.01863166 5.25640085 5.58273430 11.90548842 12.12232334 14.94624781 15.53847873 31.43252130 E(LUMO) : 0.07161336 au (symmetry 2) - E(HOMO) : -0.41282975 au (symmetry 1) ------------------------------------------ gap : 0.48444311 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.314 0.820 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.161154668295 @ Nuclear repulsion: 18.000000000000 @ Electronic energy: -142.161154668295 @ Final gradient norm: 0.000000288067 Date and time (Linux) : Wed Jan 22 13:24:07 2020 Host name : nazare073.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 0.0001 1.0003 -0.0114 0.0068 -0.0006 0.1169 -0.0974 2 B :s 0.0004 0.0019 0.1910 -0.4588 -0.7886 0.7067 -0.7191 3 B :s -0.0002 -0.0075 0.0105 -0.0725 0.0758 3.7676 -3.0600 4 B :s -0.0001 0.0094 -0.0812 0.2102 -0.1362 -3.5629 4.0995 5 B :s -0.0001 -0.0005 -0.0444 0.1439 -0.1929 -7.2849 4.4691 6 B :pz 0.0003 0.0308 0.1908 -0.3407 0.5444 -0.2517 -0.0143 7 B :pz -0.0005 -0.0180 -0.0050 -0.0234 -0.0122 -0.2514 -0.6649 8 B :pz 0.0003 -0.0182 -0.0926 0.2118 -0.0535 1.8386 3.1853 9 B :pz -0.0001 -0.0077 -0.0451 0.0935 -0.0864 -0.7813 -1.5985 10 B :dxx -0.0000 0.0003 -0.0034 0.0057 -0.0054 -0.1525 0.1316 11 B :dyy -0.0000 0.0003 -0.0034 0.0057 -0.0054 -0.1525 0.1316 12 B :dzz -0.0000 0.0002 0.0074 -0.0050 0.0017 -0.1686 0.1218 13 B :dxx -0.0000 -0.0026 -0.0021 -0.0085 0.0161 1.2247 -1.0636 14 B :dyy -0.0000 -0.0026 -0.0021 -0.0085 0.0161 1.2247 -1.0636 15 B :dzz -0.0002 -0.0038 0.0103 -0.0516 0.0422 1.4060 -0.9881 16 B :dxx -0.0000 -0.0004 -0.0025 -0.0064 0.0150 1.3467 -0.9568 17 B :dyy -0.0000 -0.0004 -0.0025 -0.0064 0.0150 1.3467 -0.9568 18 B :dzz 0.0000 -0.0008 0.0010 -0.0006 0.0285 1.5363 -0.9189 19 B :fxxz 0.0000 0.0007 -0.0010 0.0012 -0.0008 -0.0056 -0.0160 20 B :fyyz 0.0000 0.0007 -0.0010 0.0012 -0.0008 -0.0056 -0.0160 21 B :fzzz -0.0000 0.0005 0.0028 -0.0033 0.0005 0.0002 -0.0183 22 B :fxxz -0.0001 0.0005 0.0012 -0.0087 -0.0022 -0.1435 -0.3061 23 B :fyyz -0.0001 0.0005 0.0012 -0.0087 -0.0022 -0.1435 -0.3061 24 B :fzzz -0.0001 0.0002 0.0043 -0.0133 -0.0009 -0.1039 -0.3043 25 B :g500 -0.0000 0.0001 -0.0002 0.0005 -0.0009 -0.0491 0.0447 26 B :g500 -0.0000 0.0002 -0.0003 0.0010 -0.0019 -0.0983 0.0895 27 B :g500 -0.0000 0.0002 -0.0005 0.0030 -0.0025 -0.1103 0.0832 28 B :g500 -0.0000 0.0001 -0.0002 0.0005 -0.0009 -0.0491 0.0447 29 B :g500 -0.0000 0.0002 -0.0005 0.0030 -0.0025 -0.1103 0.0832 30 B :g500 0.0000 0.0001 0.0006 0.0013 -0.0012 -0.0570 0.0381 31 F :s 1.0018 -0.0001 -0.0088 0.0000 0.0002 0.0000 0.0057 32 F :s 0.0070 0.0017 0.9183 0.2184 0.0867 0.1264 0.1315 33 F :s 0.0001 -0.0009 0.0070 0.0137 -0.0011 0.0379 -0.0455 34 F :s -0.0023 0.0020 -0.0122 0.0150 0.0077 0.1018 0.0853 35 F :s -0.0031 0.0039 -0.0367 0.0485 0.0219 -0.9269 0.0581 36 F :pz -0.0050 -0.0019 -0.0894 0.8534 -0.2320 0.0515 -0.0693 37 F :pz 0.0028 0.0016 -0.0048 0.0116 -0.0028 0.0298 0.0855 38 F :pz 0.0016 -0.0071 0.0111 -0.0748 0.0088 -0.1620 -0.3525 39 F :pz 0.0012 -0.0006 0.0129 -0.0273 -0.0140 0.4835 0.2114 46 F :dxx 0.0002 -0.0004 0.0038 0.0111 -0.0019 0.0501 -0.0214 47 F :dyy 0.0002 -0.0004 0.0038 0.0111 -0.0019 0.0501 -0.0214 48 F :dzz 0.0004 0.0012 0.0084 0.0006 0.0003 0.0111 -0.0117 52 F :fxxz 0.0000 0.0007 -0.0010 0.0060 -0.0006 0.0209 0.0350 53 F :fyyz 0.0000 0.0007 -0.0010 0.0060 -0.0006 0.0209 0.0350 54 F :fzzz -0.0000 0.0003 -0.0022 0.0083 -0.0018 0.0249 0.0325 Orbital 8 9 10 11 12 13 14 1 B :s -0.1461 -0.0000 0.0134 0.3054 0.0286 -0.0143 -0.0000 2 B :s -0.5945 -0.0000 0.1614 0.7035 0.0775 0.1973 -0.0000 3 B :s -4.7142 0.0000 0.4730 10.6847 1.3119 -1.0446 0.0000 4 B :s 9.4304 -0.0000 5.3589 -17.5182 -0.1120 -0.1430 -0.0000 5 B :s 3.9678 0.0000 -3.9676 -8.9494 -2.2760 2.0359 0.0000 6 B :pz -0.1598 -0.0000 0.3833 0.0278 0.8385 1.2626 -0.0000 7 B :pz 0.8942 0.0000 -0.9861 0.3930 2.5254 1.2417 -0.0000 8 B :pz -1.7810 -0.0000 9.3266 -1.9511 -8.8340 -6.7903 -0.0000 9 B :pz 0.8829 0.0000 -1.2799 0.7336 0.1512 0.9276 0.0000 10 B :dxx 0.1855 -0.1315 0.0060 -0.4655 0.0108 -0.0356 -0.3370 11 B :dyy 0.1855 0.1315 0.0060 -0.4655 0.0108 -0.0356 0.3370 12 B :dzz 0.2014 0.0000 -0.1038 -0.3840 -0.2218 0.2137 0.0000 13 B :dxx -1.5720 0.7542 0.0036 3.6678 0.0193 0.1935 2.3415 14 B :dyy -1.5720 -0.7542 0.0036 3.6678 0.0193 0.1935 -2.3415 15 B :dzz -1.3035 -0.0000 0.9401 3.3258 1.7650 -1.6462 -0.0000 16 B :dxx -1.4701 -0.6629 0.4672 2.6810 0.6864 -0.6462 -0.5632 17 B :dyy -1.4701 0.6629 0.4672 2.6810 0.6864 -0.6462 0.5632 18 B :dzz -0.1856 0.0000 2.1974 3.1537 -0.3038 -0.0192 0.0000 19 B :fxxz 0.0250 0.0011 -0.0082 0.0096 0.0459 0.0305 -0.0136 20 B :fyyz 0.0250 -0.0011 -0.0082 0.0096 0.0459 0.0305 0.0136 21 B :fzzz 0.0380 0.0000 0.0052 0.0173 0.0718 0.0095 0.0000 22 B :fxxz 0.2931 -0.0116 -0.5906 0.1689 1.0302 0.6237 0.1400 23 B :fyyz 0.2931 0.0116 -0.5906 0.1689 1.0302 0.6237 -0.1400 24 B :fzzz 0.4978 -0.0000 -0.3109 0.1970 1.1448 0.5395 -0.0000 25 B :g500 0.0604 -0.0631 0.0036 -0.1548 0.0133 -0.0260 -0.1780 26 B :g500 0.1208 -0.0000 0.0073 -0.3095 0.0266 -0.0520 -0.0000 27 B :g500 0.1152 -0.0632 -0.0513 -0.2780 -0.0983 0.0834 -0.1763 28 B :g500 0.0604 0.0631 0.0036 -0.1548 0.0133 -0.0260 0.1780 29 B :g500 0.1152 0.0632 -0.0513 -0.2780 -0.0983 0.0834 0.1763 30 B :g500 0.0714 0.0000 -0.0296 -0.1200 -0.0984 0.1011 0.0000 31 F :s -0.0183 0.0000 -0.0348 -0.0144 0.0224 -0.0299 0.0000 32 F :s -0.0297 0.0000 -0.4589 0.0107 0.0375 -0.1526 0.0000 33 F :s 0.2413 -0.0000 0.4660 0.1796 -0.2322 0.2746 -0.0000 34 F :s 0.1861 -0.0000 0.7997 0.0504 -0.4405 -0.0574 -0.0000 35 F :s -4.3118 0.0000 -10.0674 -1.1276 0.9200 0.1587 0.0000 36 F :pz -0.2335 -0.0000 0.1469 -0.1695 -0.0171 0.5478 -0.0000 37 F :pz -0.1846 0.0000 -0.0122 -0.1361 -0.0040 -0.3483 0.0000 38 F :pz 0.7550 0.0000 0.0167 0.5705 -0.2552 1.7008 0.0000 39 F :pz 1.1338 -0.0000 3.1314 -0.5779 2.0454 -1.9383 -0.0000 40 F :dxx 0.0069 -0.0008 0.0110 0.0064 -0.0095 0.0096 0.0025 41 F :dyy 0.0069 0.0008 0.0110 0.0064 -0.0095 0.0096 -0.0025 42 F :dzz 0.0072 -0.0000 0.0116 0.0035 -0.0051 0.0109 -0.0000 43 F :dxx 0.0164 -0.0020 0.0344 0.0134 -0.0208 0.0166 0.0054 44 F :dyy 0.0164 0.0020 0.0344 0.0134 -0.0208 0.0166 -0.0054 45 F :dzz 0.0209 -0.0000 0.0400 0.0154 -0.0038 0.0214 -0.0000 46 F :dxx 0.2235 -0.0067 0.5333 0.1447 -0.2133 0.1421 0.0490 47 F :dyy 0.2235 0.0067 0.5333 0.1447 -0.2133 0.1421 -0.0490 48 F :dzz 0.0990 -0.0000 0.3073 0.0972 -0.3393 0.2837 -0.0000 52 F :fxxz -0.0617 0.0009 0.0261 -0.0553 0.0399 -0.1766 0.0020 53 F :fyyz -0.0617 -0.0009 0.0261 -0.0553 0.0399 -0.1766 -0.0020 54 F :fzzz -0.0520 0.0000 0.0421 -0.0494 0.0537 -0.1857 -0.0000 Orbital 15 1 B :s -0.5482 2 B :s -3.1586 3 B :s -17.3622 4 B :s 38.5814 5 B :s 5.9039 6 B :pz -0.3514 7 B :pz 0.0158 8 B :pz 6.5084 9 B :pz -0.0467 10 B :dxx 0.7746 11 B :dyy 0.7746 12 B :dzz 0.5152 13 B :dxx -6.2028 14 B :dyy -6.2028 15 B :dzz -4.3212 16 B :dxx -2.5882 17 B :dyy -2.5882 18 B :dzz -1.0251 19 B :fxxz 0.0138 20 B :fyyz 0.0138 21 B :fzzz 0.0296 22 B :fxxz -0.0868 23 B :fyyz -0.0868 24 B :fzzz 0.2606 25 B :g500 0.2618 26 B :g500 0.5237 27 B :g500 0.4005 28 B :g500 0.2618 29 B :g500 0.4005 30 B :g500 0.1659 31 F :s -0.0873 32 F :s -0.0314 33 F :s 1.2375 34 F :s 2.0084 35 F :s -17.4544 36 F :pz -0.0440 37 F :pz -0.2567 38 F :pz 1.1288 39 F :pz 3.9775 40 F :dxx 0.0356 41 F :dyy 0.0356 42 F :dzz 0.0341 43 F :dxx 0.0946 44 F :dyy 0.0946 45 F :dzz 0.0846 46 F :dxx 1.2719 47 F :dyy 1.2719 48 F :dzz 1.0206 52 F :fxxz -0.0928 53 F :fyyz -0.0928 54 F :fzzz -0.0814 55 F :g500 0.0120 56 F :g500 0.0241 57 F :g500 0.0254 58 F :g500 0.0120 59 F :g500 0.0254 60 F :g500 0.0137 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.2084 -0.5878 0.6272 0.1304 1.3175 -0.3792 0.0371 2 B :px -0.0017 -0.2458 -0.9412 -0.2378 2.4006 -0.8862 -0.0207 3 B :px 0.0797 1.2474 4.5677 1.1383 -10.5302 4.2891 0.1220 4 B :px 0.0361 -0.8808 -1.8041 -0.1128 1.1777 0.0944 0.1344 5 B :dxz -0.0102 0.0152 -0.0266 0.3061 -0.0280 -0.1114 0.6915 6 B :dxz -0.0310 -0.0702 0.1685 -1.8074 0.2702 0.7853 -4.8454 7 B :dxz -0.0124 0.0244 -0.1135 1.6922 0.0944 1.0140 1.4495 8 B :fxxx -0.0000 -0.0084 -0.0227 -0.0029 0.0549 -0.0130 0.0047 9 B :fxyy -0.0000 -0.0084 -0.0227 -0.0029 0.0549 -0.0130 0.0047 10 B :fxzz -0.0050 -0.0065 -0.0245 -0.0066 0.0547 -0.0232 0.0023 11 B :fxxx -0.0031 -0.1296 -0.4413 -0.1053 1.1097 -0.3993 0.0073 12 B :fxyy -0.0031 -0.1296 -0.4413 -0.1053 1.1097 -0.3993 0.0073 13 B :fxzz -0.0113 -0.1285 -0.4519 -0.0733 1.1644 -0.2382 0.0709 14 B :g500 0.0007 0.0064 -0.0134 0.1492 -0.0196 -0.0631 0.3624 15 B :g500 0.0007 0.0064 -0.0134 0.1492 -0.0196 -0.0631 0.3624 16 B :g500 -0.0008 0.0058 -0.0151 0.1514 -0.0120 -0.0491 0.3759 17 F :px -0.9314 0.2630 -0.1243 -0.2783 0.0481 0.3472 0.3660 18 F :px 0.0079 0.0246 -0.0097 -0.0114 -0.0946 -0.7594 -0.3135 19 F :px -0.0079 -0.1209 0.0350 0.0098 0.4753 3.4983 1.4055 20 F :px -0.0007 0.1551 -0.0807 -0.5053 -0.4071 -3.0065 -1.0973 23 F :dxz 0.0162 -0.0024 -0.0266 0.0027 0.0338 0.1057 0.1024 24 F :fxxx -0.0004 0.0009 -0.0001 0.0006 -0.0032 -0.0163 -0.0042 25 F :fxyy -0.0004 0.0009 -0.0001 0.0006 -0.0032 -0.0163 -0.0042 26 F :fxzz -0.0007 0.0007 0.0000 0.0014 -0.0022 -0.0146 -0.0028 27 F :fxxx 0.0005 0.0137 -0.0039 0.0028 -0.0520 -0.3581 -0.1277 28 F :fxyy 0.0005 0.0137 -0.0039 0.0028 -0.0520 -0.3581 -0.1277 29 F :fxzz -0.0028 0.0134 -0.0012 -0.0074 -0.0509 -0.3667 -0.1508 Orbital 8 9 10 11 1 B :px 0.0000 0.0113 1.1049 -0.2957 2 B :px 0.0000 0.2280 -2.1303 -0.0769 3 B :px -0.0000 -1.5847 10.0665 -0.2555 4 B :px 0.0000 0.0172 -1.2421 -0.1325 5 B :dxz 0.0000 0.0994 0.0929 0.8291 6 B :dxz -0.0000 -0.7589 -0.5112 -4.1788 7 B :dxz 0.0000 -0.7261 0.0912 -0.2175 8 B :fxxx 0.0263 -0.0139 -0.0731 -0.0107 9 B :fxyy -0.0788 -0.0139 -0.0731 -0.0107 10 B :fxzz 0.0000 0.0536 -0.0797 0.0182 11 B :fxxx -0.2175 0.3535 -1.4711 0.0382 12 B :fxyy 0.6526 0.3535 -1.4711 0.0382 13 B :fxzz 0.0000 -0.9941 -1.5673 -0.5229 14 B :g500 -0.0020 0.0610 0.0415 0.3882 15 B :g500 0.0060 0.0610 0.0415 0.3882 16 B :g500 0.0000 -0.0165 0.0227 0.3377 17 F :px 0.0000 0.1975 0.0965 0.5998 18 F :px -0.0000 -0.5922 -0.1912 1.2481 19 F :px 0.0000 2.5022 0.7944 -5.4332 20 F :px -0.0000 0.9481 -0.1749 1.9951 21 F :dxz -0.0000 0.0143 0.0038 0.0000 22 F :dxz -0.0000 -0.0031 -0.0052 -0.1165 23 F :dxz 0.0000 -0.3506 -0.1196 -1.1789 24 F :fxxx -0.0001 -0.0033 -0.0007 0.0285 25 F :fxyy 0.0004 -0.0033 -0.0007 0.0285 26 F :fxzz 0.0000 -0.0121 -0.0025 0.0264 27 F :fxxx -0.0005 -0.2412 -0.0738 0.6057 28 F :fxyy 0.0014 -0.2412 -0.0738 0.6057 29 F :fxzz -0.0000 -0.1779 -0.0564 0.6310 30 F :g500 -0.0001 0.0069 0.0032 0.0214 31 F :g500 0.0003 0.0069 0.0032 0.0214 32 F :g500 0.0000 0.0059 0.0020 0.0197 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.2084 -0.5878 0.6272 0.1304 1.3175 -0.3792 0.0371 2 B :py -0.0017 -0.2458 -0.9412 -0.2378 2.4006 -0.8862 -0.0207 3 B :py 0.0797 1.2474 4.5677 1.1383 -10.5302 4.2891 0.1220 4 B :py 0.0361 -0.8808 -1.8041 -0.1128 1.1777 0.0944 0.1344 5 B :dyz -0.0102 0.0152 -0.0266 0.3061 -0.0280 -0.1114 0.6915 6 B :dyz -0.0310 -0.0702 0.1685 -1.8074 0.2702 0.7853 -4.8454 7 B :dyz -0.0124 0.0244 -0.1135 1.6922 0.0944 1.0140 1.4495 8 B :fxxy -0.0000 -0.0084 -0.0227 -0.0029 0.0549 -0.0130 0.0047 9 B :fyyy -0.0000 -0.0084 -0.0227 -0.0029 0.0549 -0.0130 0.0047 10 B :fyzz -0.0050 -0.0065 -0.0245 -0.0066 0.0547 -0.0232 0.0023 11 B :fxxy -0.0031 -0.1296 -0.4413 -0.1053 1.1097 -0.3993 0.0073 12 B :fyyy -0.0031 -0.1296 -0.4413 -0.1053 1.1097 -0.3993 0.0073 13 B :fyzz -0.0113 -0.1285 -0.4519 -0.0733 1.1644 -0.2382 0.0709 14 B :g500 0.0007 0.0064 -0.0134 0.1492 -0.0196 -0.0631 0.3624 15 B :g500 0.0007 0.0064 -0.0134 0.1492 -0.0196 -0.0631 0.3624 16 B :g500 -0.0008 0.0058 -0.0151 0.1514 -0.0120 -0.0491 0.3759 17 F :py -0.9314 0.2630 -0.1243 -0.2783 0.0481 0.3472 0.3660 18 F :py 0.0079 0.0246 -0.0097 -0.0114 -0.0946 -0.7594 -0.3135 19 F :py -0.0079 -0.1209 0.0350 0.0098 0.4753 3.4983 1.4055 20 F :py -0.0007 0.1551 -0.0807 -0.5053 -0.4071 -3.0065 -1.0973 23 F :dyz 0.0162 -0.0024 -0.0266 0.0027 0.0338 0.1057 0.1024 24 F :fxxy -0.0004 0.0009 -0.0001 0.0006 -0.0032 -0.0163 -0.0042 25 F :fyyy -0.0004 0.0009 -0.0001 0.0006 -0.0032 -0.0163 -0.0042 26 F :fyzz -0.0007 0.0007 0.0000 0.0014 -0.0022 -0.0146 -0.0028 27 F :fxxy 0.0005 0.0137 -0.0039 0.0028 -0.0520 -0.3581 -0.1277 28 F :fyyy 0.0005 0.0137 -0.0039 0.0028 -0.0520 -0.3581 -0.1277 29 F :fyzz -0.0028 0.0134 -0.0012 -0.0074 -0.0509 -0.3667 -0.1508 Orbital 8 9 10 11 1 B :py -0.0000 0.0113 1.1049 -0.2957 2 B :py 0.0000 0.2280 -2.1303 -0.0769 3 B :py 0.0000 -1.5847 10.0665 -0.2555 4 B :py 0.0000 0.0172 -1.2421 -0.1325 5 B :dyz -0.0000 0.0994 0.0929 0.8291 6 B :dyz -0.0000 -0.7589 -0.5112 -4.1788 7 B :dyz -0.0000 -0.7261 0.0912 -0.2175 8 B :fxxy -0.0788 -0.0139 -0.0731 -0.0107 9 B :fyyy 0.0263 -0.0139 -0.0731 -0.0107 10 B :fyzz -0.0000 0.0536 -0.0797 0.0182 11 B :fxxy 0.6526 0.3535 -1.4711 0.0382 12 B :fyyy -0.2175 0.3535 -1.4711 0.0382 13 B :fyzz -0.0000 -0.9941 -1.5673 -0.5229 14 B :g500 0.0060 0.0610 0.0415 0.3882 15 B :g500 -0.0020 0.0610 0.0415 0.3882 16 B :g500 0.0000 -0.0165 0.0227 0.3377 17 F :py 0.0000 0.1975 0.0965 0.5998 18 F :py -0.0000 -0.5922 -0.1912 1.2481 19 F :py 0.0000 2.5022 0.7944 -5.4332 20 F :py 0.0000 0.9481 -0.1749 1.9951 21 F :dyz 0.0000 0.0143 0.0038 0.0000 22 F :dyz -0.0000 -0.0031 -0.0052 -0.1165 23 F :dyz -0.0000 -0.3506 -0.1196 -1.1789 24 F :fxxy 0.0004 -0.0033 -0.0007 0.0285 25 F :fyyy -0.0001 -0.0033 -0.0007 0.0285 26 F :fyzz 0.0000 -0.0121 -0.0025 0.0264 27 F :fxxy 0.0014 -0.2412 -0.0738 0.6057 28 F :fyyy -0.0005 -0.2412 -0.0738 0.6057 29 F :fyzz -0.0000 -0.1779 -0.0564 0.6310 30 F :g500 0.0003 0.0069 0.0032 0.0214 31 F :g500 -0.0001 0.0069 0.0032 0.0214 32 F :g500 0.0000 0.0059 0.0020 0.0197 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :dxy 0.2630 -0.6740 0.2328 0.0988 -1.6106 -0.0000 0.0863 2 B :dxy -1.5084 4.6831 -1.6381 -0.6805 7.0394 0.0000 -0.3775 3 B :dxy 1.3258 -1.1264 0.3228 -0.0580 -0.8531 -0.0000 -0.0162 4 B :fxyz -0.0022 -0.0271 -0.1125 0.0624 -0.0287 0.0000 -0.3498 5 B :fxyz 0.0232 0.2800 0.9277 -0.7057 0.0395 -0.0000 0.0305 6 B :g500 0.1262 -0.3560 0.1223 0.0436 -0.7310 -0.2887 0.1329 7 B :g500 0.1262 -0.3560 0.1223 0.0436 -0.7310 0.2887 0.1329 8 B :g500 0.1265 -0.3526 0.1385 0.0602 -0.7369 0.0000 -0.5393 9 F :dxy 0.0015 0.0050 0.0073 0.0034 0.0004 -0.0000 -0.0127 10 F :dxy 0.0040 0.0109 0.0150 0.1128 -0.0054 -0.0000 0.0281 11 F :dxy 0.0134 0.0981 0.1600 1.1873 -0.0490 -0.0000 0.4335 12 F :fxyz 0.0000 -0.0028 -0.0057 0.0006 -0.0013 0.0000 -0.0189 13 F :fxyz -0.0018 0.0039 0.0269 0.0014 0.0156 0.0000 0.2531 14 F :g500 0.0004 -0.0012 -0.0020 -0.0249 0.0004 -0.0008 -0.0150 15 F :g500 0.0004 -0.0012 -0.0020 -0.0249 0.0004 0.0008 -0.0150 16 F :g500 0.0000 0.0001 -0.0032 -0.0243 0.0011 0.0000 -0.0080 Orbital 8 9 10 1 B :dxy 0.0080 0.3215 -0.1230 2 B :dxy -0.0727 5.2125 -1.7890 3 B :dxy -0.0134 -0.4944 0.1158 4 B :fxyz 1.0751 0.1284 0.3600 5 B :fxyz -0.6413 -0.0051 -0.0510 6 B :g500 0.0516 -0.6710 0.1985 7 B :g500 0.0516 -0.6710 0.1985 8 B :g500 -0.3223 -0.5473 0.5155 9 F :dxy 0.0048 -0.0414 -0.1440 10 F :dxy 0.0339 -0.0116 -0.0215 11 F :dxy 0.2417 0.0509 0.2672 12 F :fxyz 0.0173 -0.0193 -0.0567 13 F :fxyz -0.1638 0.2605 0.7462 14 F :g500 0.0015 -0.0272 -0.0921 15 F :g500 0.0015 -0.0272 -0.0921 16 F :g500 0.0149 -0.0229 -0.0867 Total CPU time used in SIRIUS : 2.42 seconds Total wall time used in SIRIUS : 0.85 seconds Date and time (Linux) : Wed Jan 22 13:24:07 2020 Host name : nazare073.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3616 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7231 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster MP2 energy : -124.5166370294001439 Iter. 1: Coupled cluster CC2 energy : -124.5163851383481841 Iter. 2: Coupled cluster CC2 energy : -124.5208813573524225 Iter. 3: Coupled cluster CC2 energy : -124.5225468849627646 Iter. 4: Coupled cluster CC2 energy : -124.5224902250497649 Iter. 5: Coupled cluster CC2 energy : -124.5224917413317769 Iter. 6: Coupled cluster CC2 energy : -124.5225073864844916 Iter. 7: Coupled cluster CC2 energy : -124.5225092172092332 Iter. 8: Coupled cluster CC2 energy : -124.5225087568308169 Iter. 9: Coupled cluster CC2 energy : -124.5225087496865370 CC2 energy converged to within 0.10D-07 is -124.522508749687 Final 2-norm of the CC vector function: 4.07053637D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1611546683 Total MP2 energy: -124.5166370294 Total CC2 energy: -124.5225087497 +--------------------------------------------+ ! 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 0.3365948989 9.1592131161 2 0.3643654159 9.9148873260 3 0.4479780205 12.1901020332 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.185913850820882 @@ 1 2 -124.158143333744178 @@ 1 3 -124.074530729197150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0704 % Double Excitation Contribution : 2.9296 % ||T1||/||T2|| : 5.7562 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 | | 0.867494 | | 1 1 | 2 3 | 112 | | 0.401829 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.071510 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.035312 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.035671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.197049 Printed all double excitations greater than 0.034232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1564 % Double Excitation Contribution : 2.8436 % ||T1||/||T2|| : 5.8453 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 | | -0.429330 | | 1 1 | 2 3 | 112 | | 0.872677 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.033762 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.073409 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.054100 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.035699 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.036375 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.036375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.197136 Printed all double excitations greater than 0.033726 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0816 % Double Excitation Contribution : 7.9184 % ||T1||/||T2|| : 3.4101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.594209 | | 2 2 | 2 1 | 167 | | 0.248752 | | 3 3 | 1 1 | 197 | | -0.594209 | | 3 3 | 2 1 | 198 | | 0.248752 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.070407 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.063300 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.117888 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.070407 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.063300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9283 Printed all single excitations greater than 0.191918 Printed all double excitations greater than 0.056279 -------------------------- 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 0.2983909036 8.1196295217 2 0.3336364762 9.0787103404 3 0.3894335917 10.5970270882 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.224117846121885 @@ 1 2 -124.188872273484876 @@ 1 3 -124.133075157978723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3889 % Double Excitation Contribution (+/-): 0.1556 % / 0.4555 % ||T1||/||T2|| : 12.7533 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 | | 0.904347 | | 1 1 | 3 3 | 113 | | 0.307842 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.020584 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.018278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.199388 Printed all double excitations greater than 0.015634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5164 % Double Excitation Contribution (+/-): 0.0962 % / 0.3874 % ||T1||/||T2|| : 14.3454 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 | | -0.203713 | | 1 1 | 2 3 | 112 | | 0.942286 | | 1 1 | 6 3 | 116 | | 0.209340 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.023273 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.014265 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.019284 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.014763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199516 Printed all double excitations greater than 0.013908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0199 % Double Excitation Contribution (+/-): 0.9635 % / 1.0166 % ||T1||/||T2|| : 7.0358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.621192 | | 2 2 | 2 1 | 167 | | 0.287659 | | 3 3 | 1 1 | 197 | | -0.621192 | | 3 3 | 2 1 | 198 | | 0.287659 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.050830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.198010 Printed all double excitations greater than 0.028143 ******************************************************************************* -------------------------- 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. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2337969319 6.3619381404 2 0.3944820981 10.7344039360 3 0.5180665419 14.0973077166 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.288711817810650 @@ 2 2 -124.128026651563630 @@ 2 3 -124.004442207835581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0239 % Double Excitation Contribution : 2.9761 % ||T1||/||T2|| : 5.7097 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 | | 0.911104 | | 2 1 | 2 3 | 64 | | -0.336822 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.047936 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.051453 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.037661 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.037661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.197001 Printed all double excitations greater than 0.034503 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7557 % Double Excitation Contribution : 3.2443 % ||T1||/||T2|| : 5.4611 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 | | 0.353936 | | 2 1 | 2 3 | 64 | | 0.894698 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.085471 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.065731 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.048913 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.042436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.196729 Printed all double excitations greater than 0.036024 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4452 % Double Excitation Contribution : 6.5548 % ||T1||/||T2|| : 3.7757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.700756 | | 1 2 | 2 1 | 95 | | 0.214724 | | 2 1 | 1 2 | 32 | | -0.549361 | | 2 1 | 2 2 | 33 | | 0.234165 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.079449 | | 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.064532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.193334 Printed all double excitations greater than 0.051205 ******************************************************************************* -------------------------- 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. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1242330063 3.3805520656 2 0.3830433998 10.4231411211 3 0.4954521316 13.4819383106 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.398275743400362 @@ 2 2 -124.139465349885668 @@ 2 3 -124.027056618086263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6888 % Double Excitation Contribution (+/-): 0.0696 % / 0.2417 % ||T1||/||T2|| : 17.8967 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 | | 0.859410 | | 2 1 | 2 3 | 64 | | -0.489342 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.014508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199689 Printed all double excitations greater than 0.011158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3178 % Double Excitation Contribution (+/-): 0.1271 % / 0.5552 % ||T1||/||T2|| : 12.0655 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 | | 0.497727 | | 2 1 | 2 3 | 64 | | 0.840451 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.031790 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.018264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.016519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7522 % Double Excitation Contribution (+/-): 0.6946 % / 1.5532 % ||T1||/||T2|| : 6.5946 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 | | 0.867537 | | 2 1 | 2 2 | 33 | | -0.430826 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | -0.033939 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.037319 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.036257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.197739 Printed all double excitations greater than 0.029985 ******************************************************************************* -------------------------- 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.110 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2337969319 6.3619381404 2 0.3944820981 10.7344039360 3 0.5180665419 14.0973077166 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.288711817810636 @@ 3 2 -124.128026651563701 @@ 3 3 -124.004442207835567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0239 % Double Excitation Contribution : 2.9761 % ||T1||/||T2|| : 5.7097 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 | | 0.911104 | | 3 1 | 2 3 | 64 | | -0.336822 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.047936 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.051453 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.037661 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.037661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.197001 Printed all double excitations greater than 0.034503 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7557 % Double Excitation Contribution : 3.2443 % ||T1||/||T2|| : 5.4611 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 | | 0.353936 | | 3 1 | 2 3 | 64 | | 0.894698 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.085471 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.065731 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.048913 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.042436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.196729 Printed all double excitations greater than 0.036024 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4452 % Double Excitation Contribution : 6.5548 % ||T1||/||T2|| : 3.7757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.700756 | | 1 3 | 2 1 | 111 | | 0.214724 | | 3 1 | 1 2 | 32 | | -0.549361 | | 3 1 | 2 2 | 33 | | 0.234165 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.079449 | | 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.064532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.193334 Printed all double excitations greater than 0.051205 ******************************************************************************* -------------------------- 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.110 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1242330063 3.3805520656 2 0.3830433998 10.4231411211 3 0.4954521316 13.4819383106 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.398275743400347 @@ 3 2 -124.139465349885739 @@ 3 3 -124.027056618086235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6888 % Double Excitation Contribution (+/-): 0.0696 % / 0.2417 % ||T1||/||T2|| : 17.8967 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 | | 0.859410 | | 3 1 | 2 3 | 64 | | -0.489342 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.014508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199689 Printed all double excitations greater than 0.011158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3178 % Double Excitation Contribution (+/-): 0.1271 % / 0.5552 % ||T1||/||T2|| : 12.0655 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 | | 0.497727 | | 3 1 | 2 3 | 64 | | 0.840451 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.031790 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.018264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.016519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7522 % Double Excitation Contribution (+/-): 0.6946 % / 1.5532 % ||T1||/||T2|| : 6.5946 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 | | 0.867537 | | 3 1 | 2 2 | 33 | | -0.430826 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.036257 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.037319 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | 0.033939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.197739 Printed all double excitations greater than 0.029985 ******************************************************************************* -------------------------- 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. 80 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4111591083 11.1882084663 2 0.4113276585 11.1927949509 3 0.5192676603 14.1299918129 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.111349641427012 @@ 4 2 -124.111181091214789 @@ 4 3 -124.003241089360912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7558 % Double Excitation Contribution : 7.2442 % ||T1||/||T2|| : 3.5783 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 | | 0.613783 | | 2 3 | 2 1 | 81 | | -0.279522 | | 3 2 | 1 1 | 49 | | 0.613783 | | 3 2 | 2 1 | 50 | | -0.279522 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.072094 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.065654 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.065654 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.072094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.192620 Printed all double excitations greater than 0.053830 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3342 % Double Excitation Contribution : 6.6658 % ||T1||/||T2|| : 3.7419 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 | | -0.615593 | | 2 3 | 2 1 | 81 | | 0.279378 | | 3 2 | 1 1 | 49 | | 0.615593 | | 3 2 | 2 1 | 50 | | -0.279378 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.063256 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.063256 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.063256 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.063256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.193219 Printed all double excitations greater than 0.051637 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3785 % Double Excitation Contribution : 4.6215 % ||T1||/||T2|| : 4.5429 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 | | 0.972197 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.127902 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.045252 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.045252 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.075158 | | 4 1 1 1 | 7 13 1 2 | 7 68 | 34273 | -0.058394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.195324 Printed all double excitations greater than 0.042995 ******************************************************************************* -------------------------- 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. 80 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4010382079 10.9128047579 2 0.4107740900 11.1777315853 3 0.5122861865 13.9400162466 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.121470541790686 @@ 4 2 -124.111734659729976 @@ 4 3 -124.010222563175972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8431 % Double Excitation Contribution (+/-): 0.5977 % / 1.5592 % ||T1||/||T2|| : 6.7353 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 | | 0.625530 | | 2 3 | 2 1 | 81 | | -0.285901 | | 3 2 | 1 1 | 49 | | 0.625530 | | 3 2 | 2 1 | 50 | | -0.285901 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.030489 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.030489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.197831 Printed all double excitations greater than 0.029372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5982 % Double Excitation Contribution (+/-): 0.6292 % / 1.7726 % ||T1||/||T2|| : 6.3745 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 | | -0.630001 | | 2 3 | 2 1 | 81 | | 0.284467 | | 3 2 | 1 1 | 49 | | 0.630001 | | 3 2 | 2 1 | 50 | | -0.284467 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.035648 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.035648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.197584 Printed all double excitations greater than 0.030996 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4239 % Double Excitation Contribution (+/-): 0.1002 % / 0.4760 % ||T1||/||T2|| : 13.1368 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 | | 0.988042 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.028445 | | 4 1 1 1 | 7 13 1 2 | 7 68 | (-) 34273 | 0.018682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199423 Printed all double excitations greater than 0.015180 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -124.5225087496865370 Iter. 1: Coupled cluster CCSD energy : -124.5150543005057671 Iter. 2: Coupled cluster CCSD energy : -124.5235571596257103 Iter. 3: Coupled cluster CCSD energy : -124.5260944412323880 Iter. 4: Coupled cluster CCSD energy : -124.5255333873731018 Iter. 5: Coupled cluster CCSD energy : -124.5255920577828022 Iter. 6: Coupled cluster CCSD energy : -124.5255651792835323 Iter. 7: Coupled cluster CCSD energy : -124.5255613403838453 Iter. 8: Coupled cluster CCSD energy : -124.5255607509755578 Iter. 9: Coupled cluster CCSD energy : -124.5255608845642286 Iter. 10: Coupled cluster CCSD energy : -124.5255605926454479 Iter. 11: Coupled cluster CCSD energy : -124.5255606108040496 Iter. 12: Coupled cluster CCSD energy : -124.5255605984615954 Iter. 13: Coupled cluster CCSD energy : -124.5255606032812921 CCSD energy converged to within 0.10D-07 is -124.525560603281 Final 2-norm of the CC vector function: 1.84241049D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1611546683 Total RSTAR energy: -124.5225087497 Total CCSD energy: -124.5255606033 +--------------------------------------------+ ! 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 0.3405786603 9.2676167798 2 0.3640648283 9.9067079202 3 0.4722543194 12.8506937301 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.184981942956455 @@ 1 2 -124.161495774982868 @@ 1 3 -124.053306283877887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2143 % Double Excitation Contribution : 4.7857 % ||T1||/||T2|| : 4.4604 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 | | 0.868890 | | 1 1 | 2 3 | 112 | | 0.387561 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.085945 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.069681 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.055351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.195156 Printed all double excitations greater than 0.043753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0429 % Double Excitation Contribution : 6.9571 % ||T1||/||T2|| : 3.6570 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 | | -0.410347 | | 1 1 | 2 3 | 112 | | 0.854947 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.093610 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.059667 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.054396 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.096190 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.096190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.192917 Printed all double excitations greater than 0.052753 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.9984 % Double Excitation Contribution : 32.0016 % ||T1||/||T2|| : 1.4577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.515925 | | 2 2 | 2 1 | 167 | | 0.203120 | | 3 3 | 1 1 | 197 | | -0.515925 | | 3 3 | 2 1 | 198 | | 0.203120 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.253951 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.245961 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.253951 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.245961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9300 Printed all single excitations greater than 0.164922 Printed all double excitations greater than 0.113140 -------------------------- 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 0.3043685447 8.2822894113 2 0.3397077335 9.2439176559 3 0.3965972775 10.7919608934 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.221192058579362 @@ 1 2 -124.185852869762812 @@ 1 3 -124.128963325829986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0125 % Double Excitation Contribution (+/-): 0.1738 % / 0.8137 % ||T1||/||T2|| : 10.0132 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 | | 0.900248 | | 1 1 | 3 3 | 113 | | 0.304855 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.024122 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.025822 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.022566 | | 1 1 1 1 | 8 1 3 3 | 118 111 | (-) 7014 | 0.021879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.199010 Printed all double excitations greater than 0.019875 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1272 % Double Excitation Contribution (+/-): 0.0909 % / 0.7819 % ||T1||/||T2|| : 10.6569 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 | | -0.228259 | | 1 1 | 2 3 | 112 | | 0.935537 | | 1 1 | 6 3 | 116 | | 0.210928 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.032229 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.025737 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.021721 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.022080 | | 2 2 1 1 | 2 1 3 3 | 64 63 | (-) 27957 | -0.020849 | | 3 3 1 1 | 2 1 3 3 | 64 63 | (-) 41487 | -0.020849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199125 Printed all double excitations greater than 0.018685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0467 % Double Excitation Contribution (+/-): 0.7735 % / 1.1798 % ||T1||/||T2|| : 7.0849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.617050 | | 2 2 | 2 1 | 167 | | 0.290591 | | 3 3 | 1 1 | 197 | | -0.617050 | | 3 3 | 2 1 | 198 | | 0.290591 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.035009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.198037 Printed all double excitations greater than 0.027952 ******************************************************************************* -------------------------- 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 0.2346797634 6.3859612079 2 0.3957945443 10.7701174125 3 0.5278766108 14.3642532713 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.290880839891798 @@ 2 2 -124.129766059005050 @@ 2 3 -123.997683992502729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7234 % Double Excitation Contribution : 5.2766 % ||T1||/||T2|| : 4.2369 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 | | 0.898189 | | 2 1 | 2 3 | 64 | | -0.339084 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.071178 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.086107 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.052027 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.052027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.194652 Printed all double excitations greater than 0.045942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0000 % Double Excitation Contribution : 7.0000 % ||T1||/||T2|| : 3.6450 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 | | 0.348189 | | 2 1 | 2 3 | 64 | | 0.873366 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.121309 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.127904 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.080717 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | -0.058570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.192873 Printed all double excitations greater than 0.052915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6087 % Double Excitation Contribution : 11.3913 % ||T1||/||T2|| : 2.7890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.624367 | | 1 2 | 2 1 | 95 | | 0.211165 | | 2 1 | 1 2 | 32 | | -0.582881 | | 2 1 | 2 2 | 33 | | 0.257923 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.154266 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.069990 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.119449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.188264 Printed all double excitations greater than 0.067502 ******************************************************************************* -------------------------- 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 0.1301702467 3.5421125945 2 0.3871916731 10.5360213799 3 0.5055999744 13.7580751602 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.395390356623608 @@ 2 2 -124.138368930172334 @@ 2 3 -124.019960628870734 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4895 % Double Excitation Contribution (+/-): 0.0713 % / 0.4391 % ||T1||/||T2|| : 13.9605 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 | | 0.858722 | | 2 1 | 2 3 | 64 | | -0.488500 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023627 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.017832 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.014697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199489 Printed all double excitations greater than 0.014290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7987 % Double Excitation Contribution (+/-): 0.1332 % / 1.0681 % ||T1||/||T2|| : 9.0687 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 | | 0.495735 | | 2 1 | 2 3 | 64 | | 0.839215 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.023545 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.048244 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.032617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6503 % Double Excitation Contribution (+/-): 0.5320 % / 1.8177 % ||T1||/||T2|| : 6.4466 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 | | 0.857257 | | 2 1 | 2 2 | 33 | | -0.435604 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 44 1 1 | 5 44 | (-) 7057 | 0.006404 | | 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | -0.008597 | | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | 0.014575 | | 2 1 1 1 | 15 44 2 1 | 46 44 | (-) 7098 | 0.009761 | | 2 1 1 1 | 17 44 2 1 | 48 44 | (-) 7100 | -0.024287 | | 2 1 1 1 | 25 44 2 1 | 56 44 | (-) 7108 | -0.009922 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | -0.021507 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.024882 | | 2 1 1 1 | 19 45 1 1 | 19 45 | (+) 7235 | 0.011021 | | 2 1 1 1 | 19 45 1 1 | 19 45 | (-) 7235 | -0.012261 | | 2 1 1 1 | 20 45 1 1 | 20 45 | (+) 7236 | 0.013743 | | 2 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | -0.016833 | | 2 1 1 1 | 22 45 1 1 | 22 45 | (+) 7238 | -0.011097 | | 2 1 1 1 | 22 45 1 1 | 22 45 | (-) 7238 | 0.012885 | | 2 1 1 1 | 23 45 1 1 | 23 45 | (+) 7239 | -0.008914 | | 2 1 1 1 | 23 45 1 1 | 23 45 | (-) 7239 | 0.011144 | | 2 1 1 1 | 29 45 1 1 | 29 45 | (-) 7245 | 0.006836 | | 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 7382 | -0.010566 | | 2 1 1 1 | 19 46 2 1 | 50 46 | (-) 7430 | -0.015171 | | 2 1 1 1 | 20 46 2 1 | 51 46 | (-) 7431 | 0.010113 | | 2 1 1 1 | 21 46 2 1 | 52 46 | (-) 7432 | 0.008601 | | 2 1 1 1 | 24 46 2 1 | 55 46 | (-) 7435 | -0.006901 | | 2 1 1 1 | 19 46 3 1 | 81 46 | (+) 7461 | 0.011311 | | 2 1 1 1 | 19 46 3 1 | 81 46 | (-) 7461 | -0.013593 | | 2 1 1 1 | 20 46 3 1 | 82 46 | (+) 7462 | -0.007422 | | 2 1 1 1 | 20 46 3 1 | 82 46 | (-) 7462 | 0.008617 | | 2 1 1 1 | 21 46 3 1 | 83 46 | (+) 7463 | -0.006660 | | 2 1 1 1 | 21 46 3 1 | 83 46 | (-) 7463 | 0.008385 | | 2 1 1 1 | 24 46 3 1 | 86 46 | (-) 7466 | -0.006437 | | 2 1 1 1 | 26 32 1 2 | 26 87 | (+) 14130 | -0.016937 | | 2 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | -0.011151 | | 2 1 1 1 | 27 32 1 2 | 27 87 | (-) 14131 | -0.011413 | | 2 1 1 1 | 28 32 1 2 | 28 87 | (+) 14132 | -0.019018 | | 2 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.017075 | | 2 1 1 1 | 29 32 1 2 | 29 87 | (+) 14133 | -0.006201 | | 2 1 1 1 | 29 32 1 2 | 29 87 | (-) 14133 | -0.016702 | | 2 1 1 1 | 30 32 1 2 | 30 87 | (+) 14134 | 0.018816 | | 2 1 1 1 | 30 32 1 2 | 30 87 | (-) 14134 | 0.007473 | | 2 1 1 1 | 31 32 1 2 | 31 87 | (+) 14135 | -0.008595 | | 2 1 1 1 | 31 32 1 2 | 31 87 | (-) 14135 | -0.013267 | | 2 1 1 1 | 2 32 2 2 | 33 87 | (+) 14137 | 0.012854 | | 2 1 1 1 | 2 32 2 2 | 33 87 | (-) 14137 | 0.014572 | | 2 1 1 1 | 3 32 2 2 | 34 87 | (-) 14138 | 0.009902 | | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.025379 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.015975 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.012679 | | 2 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.009910 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.012077 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.024735 | | 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.014599 | | 2 1 1 1 | 5 33 1 2 | 5 88 | (-) 14273 | 0.007593 | | 2 1 1 1 | 27 33 3 2 | 89 88 | (+) 14357 | 0.014987 | | 2 1 1 1 | 28 33 3 2 | 90 88 | (-) 14358 | 0.009072 | | 2 1 1 1 | 29 33 3 2 | 91 88 | (+) 14359 | 0.011691 | | 2 1 1 1 | 29 33 3 2 | 91 88 | (-) 14359 | 0.008972 | | 2 1 1 1 | 30 33 3 2 | 92 88 | (-) 14360 | 0.010987 | | 2 1 1 1 | 31 33 3 2 | 93 88 | (+) 14361 | -0.011895 | | 2 1 1 1 | 4 34 3 2 | 66 89 | (+) 14498 | -0.006433 | | 2 1 1 1 | 4 34 3 2 | 66 89 | (-) 14498 | 0.011122 | | 1 1 2 1 | 3 44 1 1 | 96 44 | (-) 7148 | -0.018430 | | 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.008433 | | 1 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.018626 | | 1 1 2 1 | 6 44 1 1 | 99 44 | (-) 7151 | 0.009832 | | 1 1 2 1 | 7 44 1 1 | 100 44 | (-) 7152 | 0.022122 | | 1 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | -0.008832 | | 1 1 2 1 | 10 44 1 1 | 103 44 | (-) 7155 | 0.019796 | | 1 1 2 1 | 11 44 1 1 | 104 44 | (-) 7156 | -0.006202 | | 1 1 2 1 | 12 44 1 1 | 105 44 | (-) 7157 | -0.007088 | | 1 1 2 1 | 13 45 1 1 | 106 45 | (-) 7322 | -0.006571 | | 1 1 2 1 | 16 45 1 1 | 109 45 | (-) 7325 | -0.006825 | | 1 1 2 1 | 18 45 1 1 | 111 45 | (-) 7327 | 0.013394 | | 1 1 2 1 | 28 48 1 1 | 121 48 | (-) 7829 | 0.008899 | | 1 1 2 1 | 33 48 1 1 | 126 48 | (-) 7834 | -0.007526 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | -0.006602 | | 1 1 2 1 | 45 32 1 2 | 138 87 | (-) 14242 | 0.008007 | | 1 1 2 1 | 1 33 1 2 | 94 88 | (-) 14362 | 0.010214 | | 1 1 2 1 | 3 33 1 2 | 96 88 | (+) 14364 | -0.008075 | | 1 1 2 1 | 3 33 1 2 | 96 88 | (-) 14364 | -0.007636 | | 1 1 2 1 | 4 33 1 2 | 97 88 | (-) 14365 | -0.008001 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.013527 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | -0.006468 | | 4 1 3 1 | 6 43 1 1 | 154 43 | (+) 7042 | -0.008776 | | 4 1 3 1 | 6 43 1 1 | 154 43 | (-) 7042 | 0.010414 | | 4 1 3 1 | 11 43 1 1 | 159 43 | (+) 7047 | 0.006478 | | 4 1 3 1 | 12 43 1 1 | 160 43 | (-) 7048 | 0.006822 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.025370 | | 4 1 3 1 | 4 44 1 1 | 152 44 | (-) 7204 | -0.013117 | | 4 1 3 1 | 5 44 1 1 | 153 44 | (+) 7205 | 0.012052 | | 4 1 3 1 | 5 44 1 1 | 153 44 | (-) 7205 | -0.016938 | | 4 1 3 1 | 7 44 1 1 | 155 44 | (+) 7207 | -0.010496 | | 4 1 3 1 | 7 44 1 1 | 155 44 | (-) 7207 | 0.012718 | | 4 1 3 1 | 8 44 1 1 | 156 44 | (+) 7208 | -0.009637 | | 4 1 3 1 | 8 44 1 1 | 156 44 | (-) 7208 | 0.011433 | | 4 1 3 1 | 14 44 1 1 | 162 44 | (-) 7214 | 0.006793 | | 4 1 3 1 | 11 45 1 1 | 159 45 | (-) 7375 | 0.019236 | | 4 1 3 1 | 13 45 1 1 | 161 45 | (-) 7377 | 0.011684 | | 4 1 3 1 | 14 45 1 1 | 162 45 | (-) 7378 | -0.006220 | | 4 1 3 1 | 15 45 1 1 | 163 45 | (-) 7379 | -0.013074 | | 4 3 1 1 | 15 25 3 1 | 47 25 | (-) 39915 | -0.016702 | | 4 3 1 1 | 16 25 3 1 | 48 25 | (-) 39916 | 0.010987 | | 4 3 1 1 | 1 18 1 2 | 1 49 | (-) 42509 | -0.006220 | | 3 3 2 1 | 6 19 1 2 | 54 50 | (-) 42672 | 0.006202 | | 2 3 3 1 | 22 26 1 1 | 101 26 | (-) 40079 | -0.009902 | | 2 3 3 1 | 23 26 1 1 | 102 26 | (-) 40080 | 0.008001 | | 2 3 3 1 | 31 17 1 2 | 110 48 | (+) 42508 | -0.006201 | | 2 3 3 1 | 31 17 1 2 | 110 48 | (-) 42508 | 0.009832 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.019100 | | 4 1 1 3 | 8 10 3 1 | 40 119 | (-) 50248 | 0.012744 | | 2 1 3 3 | 14 11 1 1 | 93 120 | (-) 50411 | 0.008952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.197636 Printed all double excitations greater than 0.006131 ******************************************************************************* -------------------------- 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 0.2346797634 6.3859612079 2 0.3957945443 10.7701174125 3 0.5278766108 14.3642532713 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.290880839891798 @@ 3 2 -124.129766059005021 @@ 3 3 -123.997683992502715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7234 % Double Excitation Contribution : 5.2766 % ||T1||/||T2|| : 4.2369 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 | | 0.898189 | | 3 1 | 2 3 | 64 | | -0.339084 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.071178 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.086107 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.052027 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.052027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.194652 Printed all double excitations greater than 0.045942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0000 % Double Excitation Contribution : 7.0000 % ||T1||/||T2|| : 3.6450 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 | | 0.348189 | | 3 1 | 2 3 | 64 | | 0.873366 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.121309 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.127904 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.080717 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | -0.058570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.192873 Printed all double excitations greater than 0.052915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6087 % Double Excitation Contribution : 11.3913 % ||T1||/||T2|| : 2.7890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.624367 | | 1 3 | 2 1 | 111 | | 0.211165 | | 3 1 | 1 2 | 32 | | -0.582881 | | 3 1 | 2 2 | 33 | | 0.257923 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.154266 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.069990 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.119449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.188264 Printed all double excitations greater than 0.067502 ******************************************************************************* -------------------------- 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 0.1301702467 3.5421125945 2 0.3871916731 10.5360213799 3 0.5055999744 13.7580751602 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.395390356623594 @@ 3 2 -124.138368930172305 @@ 3 3 -124.019960628870720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4895 % Double Excitation Contribution (+/-): 0.0713 % / 0.4391 % ||T1||/||T2|| : 13.9605 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 | | 0.858722 | | 3 1 | 2 3 | 64 | | -0.488500 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023627 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.017832 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.014697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199489 Printed all double excitations greater than 0.014290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7987 % Double Excitation Contribution (+/-): 0.1332 % / 1.0681 % ||T1||/||T2|| : 9.0687 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 | | 0.495735 | | 3 1 | 2 3 | 64 | | 0.839215 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.023545 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.048244 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.032617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6503 % Double Excitation Contribution (+/-): 0.5320 % / 1.8177 % ||T1||/||T2|| : 6.4466 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 | | 0.857257 | | 3 1 | 2 2 | 33 | | -0.435604 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 44 1 1 | 5 44 | (-) 7057 | 0.006404 | | 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | -0.008597 | | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | 0.014575 | | 3 1 1 1 | 15 44 2 1 | 46 44 | (-) 7098 | 0.009761 | | 3 1 1 1 | 17 44 2 1 | 48 44 | (-) 7100 | -0.024287 | | 3 1 1 1 | 25 44 2 1 | 56 44 | (-) 7108 | -0.009922 | | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.025370 | | 3 1 1 1 | 19 45 1 1 | 19 45 | (-) 7235 | -0.013117 | | 3 1 1 1 | 20 45 1 1 | 20 45 | (+) 7236 | 0.012052 | | 3 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | -0.016938 | | 3 1 1 1 | 22 45 1 1 | 22 45 | (+) 7238 | -0.010496 | | 3 1 1 1 | 22 45 1 1 | 22 45 | (-) 7238 | 0.012718 | | 3 1 1 1 | 23 45 1 1 | 23 45 | (+) 7239 | -0.009637 | | 3 1 1 1 | 23 45 1 1 | 23 45 | (-) 7239 | 0.011433 | | 3 1 1 1 | 29 45 1 1 | 29 45 | (-) 7245 | 0.006793 | | 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 7382 | -0.010566 | | 3 1 1 1 | 19 46 2 1 | 50 46 | (-) 7430 | -0.013593 | | 3 1 1 1 | 20 46 2 1 | 51 46 | (-) 7431 | 0.008617 | | 3 1 1 1 | 21 46 2 1 | 52 46 | (-) 7432 | 0.008385 | | 3 1 1 1 | 24 46 2 1 | 55 46 | (-) 7435 | -0.006437 | | 3 1 1 1 | 19 46 3 1 | 81 46 | (-) 7461 | -0.015171 | | 3 1 1 1 | 20 46 3 1 | 82 46 | (-) 7462 | 0.010113 | | 3 1 1 1 | 21 46 3 1 | 83 46 | (-) 7463 | 0.008601 | | 3 1 1 1 | 24 46 3 1 | 86 46 | (-) 7466 | -0.006901 | | 3 1 1 1 | 26 32 1 2 | 26 87 | (+) 14130 | -0.016937 | | 3 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | -0.011151 | | 3 1 1 1 | 27 32 1 2 | 27 87 | (-) 14131 | -0.011413 | | 3 1 1 1 | 28 32 1 2 | 28 87 | (+) 14132 | -0.019018 | | 3 1 1 1 | 28 32 1 2 | 28 87 | (-) 14132 | -0.017075 | | 3 1 1 1 | 29 32 1 2 | 29 87 | (+) 14133 | 0.006201 | | 3 1 1 1 | 29 32 1 2 | 29 87 | (-) 14133 | 0.016702 | | 3 1 1 1 | 30 32 1 2 | 30 87 | (+) 14134 | 0.018816 | | 3 1 1 1 | 30 32 1 2 | 30 87 | (-) 14134 | 0.007473 | | 3 1 1 1 | 31 32 1 2 | 31 87 | (+) 14135 | -0.008595 | | 3 1 1 1 | 31 32 1 2 | 31 87 | (-) 14135 | -0.013267 | | 3 1 1 1 | 2 32 2 2 | 33 87 | (+) 14137 | 0.012854 | | 3 1 1 1 | 2 32 2 2 | 33 87 | (-) 14137 | 0.014572 | | 3 1 1 1 | 3 32 2 2 | 34 87 | (-) 14138 | -0.009902 | | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.025379 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.015975 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.012679 | | 3 1 1 1 | 26 32 3 2 | 88 87 | (-) 14192 | -0.009910 | | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.006602 | | 3 1 1 1 | 5 33 1 2 | 5 88 | (-) 14273 | 0.008007 | | 3 1 1 1 | 27 33 3 2 | 89 88 | (+) 14357 | 0.014987 | | 3 1 1 1 | 28 33 3 2 | 90 88 | (-) 14358 | 0.009072 | | 3 1 1 1 | 29 33 3 2 | 91 88 | (+) 14359 | 0.011691 | | 3 1 1 1 | 29 33 3 2 | 91 88 | (-) 14359 | 0.008972 | | 3 1 1 1 | 30 33 3 2 | 92 88 | (-) 14360 | -0.010987 | | 3 1 1 1 | 31 33 3 2 | 93 88 | (+) 14361 | -0.011895 | | 3 1 1 1 | 4 34 2 2 | 35 89 | (-) 14467 | 0.011122 | | 4 1 2 1 | 3 44 1 1 | 96 44 | (-) 7148 | -0.018430 | | 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.008433 | | 4 1 2 1 | 5 44 1 1 | 98 44 | (-) 7150 | -0.018626 | | 4 1 2 1 | 6 44 1 1 | 99 44 | (-) 7151 | -0.009832 | | 4 1 2 1 | 7 44 1 1 | 100 44 | (-) 7152 | 0.022122 | | 4 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | -0.008832 | | 4 1 2 1 | 10 44 1 1 | 103 44 | (-) 7155 | 0.019796 | | 4 1 2 1 | 11 44 1 1 | 104 44 | (-) 7156 | 0.006202 | | 4 1 2 1 | 12 44 1 1 | 105 44 | (-) 7157 | -0.007088 | | 4 1 2 1 | 13 45 1 1 | 106 45 | (-) 7322 | -0.006571 | | 4 1 2 1 | 16 45 1 1 | 109 45 | (-) 7325 | -0.006825 | | 4 1 2 1 | 1 33 1 2 | 94 88 | (-) 14362 | 0.010214 | | 4 1 2 1 | 3 33 1 2 | 96 88 | (+) 14364 | -0.008075 | | 4 1 2 1 | 3 33 1 2 | 96 88 | (-) 14364 | -0.007636 | | 4 1 2 1 | 4 33 1 2 | 97 88 | (-) 14365 | 0.008001 | | 1 1 3 1 | 45 43 1 1 | 154 43 | (+) 7042 | -0.008776 | | 1 1 3 1 | 45 43 1 1 | 154 43 | (-) 7042 | 0.010414 | | 1 1 3 1 | 50 43 1 1 | 159 43 | (+) 7047 | 0.006478 | | 1 1 3 1 | 51 43 1 1 | 160 43 | (-) 7048 | 0.006822 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.024882 | | 1 1 3 1 | 43 44 1 1 | 152 44 | (-) 7204 | -0.012261 | | 1 1 3 1 | 44 44 1 1 | 153 44 | (-) 7205 | -0.016833 | | 1 1 3 1 | 46 44 1 1 | 155 44 | (-) 7207 | 0.012885 | | 1 1 3 1 | 47 44 1 1 | 156 44 | (-) 7208 | 0.011144 | | 1 1 3 1 | 53 44 1 1 | 162 44 | (-) 7214 | 0.006836 | | 1 1 3 1 | 2 45 1 1 | 111 45 | (-) 7327 | 0.013394 | | 1 1 3 1 | 50 45 1 1 | 159 45 | (-) 7375 | 0.019236 | | 1 1 3 1 | 52 45 1 1 | 161 45 | (-) 7377 | 0.011684 | | 1 1 3 1 | 53 45 1 1 | 162 45 | (-) 7378 | 0.006220 | | 1 1 3 1 | 54 45 1 1 | 163 45 | (-) 7379 | -0.013074 | | 1 1 3 1 | 12 48 1 1 | 121 48 | (-) 7829 | 0.008899 | | 1 1 3 1 | 17 48 1 1 | 126 48 | (-) 7834 | -0.007526 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.024735 | | 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.014599 | | 1 1 3 1 | 29 32 1 2 | 138 87 | (-) 14242 | 0.007593 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.013527 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | -0.006468 | | 4 2 1 1 | 15 25 3 1 | 47 25 | (-) 39915 | -0.016702 | | 4 2 1 1 | 16 25 3 1 | 48 25 | (-) 39916 | 0.010987 | | 4 2 1 1 | 1 18 1 2 | 1 49 | (-) 42509 | -0.006220 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.012077 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.019100 | | 4 2 1 1 | 16 11 1 3 | 16 73 | (-) 45164 | 0.012744 | | 4 2 1 1 | 6 12 3 3 | 38 74 | (+) 45296 | -0.011311 | | 4 2 1 1 | 7 12 3 3 | 39 74 | (+) 45297 | 0.007422 | | 4 2 1 1 | 8 12 3 3 | 40 74 | (+) 45298 | 0.006660 | | 3 2 2 1 | 6 19 1 2 | 54 50 | (-) 42672 | 0.006202 | | 3 2 2 1 | 21 12 1 3 | 69 74 | (+) 45327 | 0.006433 | | 3 2 2 1 | 21 12 1 3 | 69 74 | (-) 45327 | 0.008952 | | 2 2 3 1 | 22 26 1 1 | 101 26 | (-) 40079 | -0.009902 | | 2 2 3 1 | 23 26 1 1 | 102 26 | (-) 40080 | 0.008001 | | 2 2 3 1 | 31 17 1 2 | 110 48 | (+) 42508 | -0.006201 | | 2 2 3 1 | 31 17 1 2 | 110 48 | (-) 42508 | 0.009832 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | 0.021507 | | 2 2 3 1 | 16 10 1 3 | 95 72 | (+) 45133 | -0.011021 | | 2 2 3 1 | 17 10 1 3 | 96 72 | (+) 45134 | -0.013743 | | 2 2 3 1 | 19 10 1 3 | 98 72 | (+) 45136 | 0.011097 | | 2 2 3 1 | 20 10 1 3 | 99 72 | (+) 45137 | 0.008914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.197636 Printed all double excitations greater than 0.006131 ******************************************************************************* -------------------------- 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 0.4040752974 10.9954481671 2 0.4232488182 11.5171862075 3 0.4449449543 12.1075681035 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.121485305887518 @@ 4 2 -124.102311785117237 @@ 4 3 -124.080615648989024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.7541 % Double Excitation Contribution : 44.2459 % ||T1||/||T2|| : 1.1225 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 | | 0.437782 | | 2 3 | 2 1 | 81 | | -0.206232 | | 3 2 | 1 1 | 49 | | 0.437782 | | 3 2 | 2 1 | 50 | | -0.206232 | | 4 1 | 1 3 | 33 | | 0.266459 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.478286 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.268526 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.268526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.149337 Printed all double excitations greater than 0.133035 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5473 % Double Excitation Contribution : 6.4527 % ||T1||/||T2|| : 3.8076 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 | | -0.612804 | | 2 3 | 2 1 | 81 | | 0.282552 | | 3 2 | 1 1 | 49 | | 0.612804 | | 3 2 | 2 1 | 50 | | -0.282552 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.014081 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.014081 | | 4 2 2 1 | 15 1 1 1 | 108 1 | 108 | 0.011316 | | 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | 0.024961 | | 4 2 2 1 | 9 1 1 3 | 102 63 | 10270 | -0.014098 | | 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.015727 | | 4 2 2 1 | 9 2 1 3 | 102 64 | 10434 | 0.011014 | | 1 2 3 1 | 43 1 1 1 | 152 1 | 152 | 0.011316 | | 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | -0.024961 | | 1 2 3 1 | 41 1 1 3 | 150 63 | 10318 | -0.014098 | | 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.015727 | | 1 2 3 1 | 41 2 1 3 | 150 64 | 10482 | 0.011014 | | 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | 0.024961 | | 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.015727 | | 3 1 1 2 | 1 2 3 1 | 63 95 | 15479 | 0.014098 | | 3 1 1 2 | 2 2 3 1 | 64 95 | 15480 | -0.011014 | | 3 1 1 2 | 1 4 1 1 | 1 97 | 15745 | -0.011316 | | 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | 0.024961 | | 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.015727 | | 3 1 1 2 | 1 25 3 1 | 63 118 | 19251 | -0.014098 | | 3 1 1 2 | 2 25 3 1 | 64 118 | 19252 | 0.011014 | | 3 1 1 2 | 1 31 1 1 | 1 124 | 20173 | 0.011316 | | 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | -0.018091 | | 4 1 1 1 | 16 45 1 2 | 16 100 | 37802 | 0.011441 | | 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | 0.030330 | | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | 0.011416 | | 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | 0.025788 | | 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | 0.016877 | | 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | -0.032993 | | 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | -0.024049 | | 4 1 1 1 | 14 48 1 2 | 14 103 | 38130 | -0.028614 | | 4 1 1 1 | 16 48 1 2 | 16 103 | 38132 | -0.014512 | | 4 1 1 1 | 1 48 2 2 | 17 103 | 38133 | -0.010376 | | 4 1 1 1 | 2 48 2 2 | 18 103 | 38134 | 0.017723 | | 4 1 1 1 | 3 48 2 2 | 19 103 | 38135 | 0.010243 | | 4 1 1 1 | 5 48 2 2 | 21 103 | 38137 | 0.011310 | | 4 1 1 1 | 12 52 2 2 | 28 107 | 38584 | -0.012061 | | 4 1 1 1 | 1 52 3 2 | 33 107 | 38589 | 0.011209 | | 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | 0.018091 | | 4 1 1 1 | 13 54 1 3 | 13 164 | 44839 | -0.011441 | | 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | -0.030330 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.011416 | | 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.025788 | | 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | 0.016877 | | 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | 0.032993 | | 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.024049 | | 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | 0.016877 | | 3 1 2 1 | 13 13 1 2 | 61 68 | 34327 | -0.010376 | | 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.020132 | | 3 1 2 1 | 19 45 1 2 | 67 100 | 37853 | -0.014631 | | 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.030964 | | 3 1 2 1 | 29 45 1 2 | 77 100 | 37863 | 0.011336 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.048088 | | 3 1 2 1 | 15 46 1 2 | 63 101 | 37959 | 0.024495 | | 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | 0.032811 | | 3 1 2 1 | 18 46 1 2 | 66 101 | 37962 | -0.028856 | | 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | -0.020908 | | 3 1 2 1 | 23 46 1 2 | 71 101 | 37967 | -0.011534 | | 3 1 2 1 | 24 46 1 2 | 72 101 | 37968 | -0.011771 | | 3 1 2 1 | 26 47 1 2 | 74 102 | 38080 | 0.011116 | | 3 1 2 1 | 28 47 1 2 | 76 102 | 38082 | -0.016738 | | 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.022936 | | 3 1 2 1 | 22 48 1 2 | 70 103 | 38186 | -0.014250 | | 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.014605 | | 3 1 2 1 | 25 48 1 2 | 73 103 | 38189 | 0.011621 | | 3 1 2 1 | 26 48 1 2 | 74 103 | 38190 | 0.010648 | | 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.020132 | | 3 1 2 1 | 16 54 1 3 | 64 164 | 44890 | 0.014631 | | 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | -0.030964 | | 3 1 2 1 | 26 54 1 3 | 74 164 | 44900 | -0.011336 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.048088 | | 3 1 2 1 | 12 55 1 3 | 60 165 | 44996 | -0.024472 | | 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | -0.027589 | | 3 1 2 1 | 15 55 1 3 | 63 165 | 44999 | 0.021941 | | 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | 0.017673 | | 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | -0.016877 | | 2 1 3 1 | 13 13 1 2 | 92 68 | 34358 | 0.010376 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.048088 | | 2 1 3 1 | 15 46 1 2 | 94 101 | 37990 | 0.024472 | | 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | 0.027589 | | 2 1 3 1 | 18 46 1 2 | 97 101 | 37993 | -0.021941 | | 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | -0.017673 | | 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.022959 | | 2 1 3 1 | 22 48 1 2 | 101 103 | 38217 | -0.014250 | | 2 1 3 1 | 23 48 1 2 | 102 103 | 38218 | -0.012200 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.048088 | | 2 1 3 1 | 12 55 1 3 | 91 165 | 45027 | -0.024495 | | 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | -0.032811 | | 2 1 3 1 | 15 55 1 3 | 94 165 | 45030 | 0.028856 | | 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | 0.020908 | | 2 1 3 1 | 20 55 1 3 | 99 165 | 45035 | 0.011534 | | 2 1 3 1 | 21 55 1 3 | 100 165 | 45036 | 0.011771 | | 4 2 1 2 | 11 2 1 1 | 11 167 | 45167 | 0.028614 | | 4 2 1 2 | 13 2 1 1 | 13 167 | 45169 | 0.014512 | | 4 2 1 2 | 14 2 1 1 | 14 167 | 45170 | -0.010376 | | 4 2 1 2 | 15 2 1 1 | 15 167 | 45171 | -0.017723 | | 4 2 1 2 | 16 2 1 1 | 16 167 | 45172 | -0.010243 | | 4 2 1 2 | 2 2 2 1 | 18 167 | 45174 | -0.011310 | | 4 2 1 2 | 9 6 2 1 | 25 171 | 45621 | 0.012061 | | 4 2 1 2 | 14 6 2 1 | 30 171 | 45626 | -0.011209 | | 3 2 2 2 | 23 1 1 1 | 71 166 | 45117 | -0.011116 | | 3 2 2 2 | 25 1 1 1 | 73 166 | 45119 | 0.016738 | | 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.022959 | | 3 2 2 2 | 19 2 1 1 | 67 167 | 45223 | 0.014250 | | 3 2 2 2 | 20 2 1 1 | 68 167 | 45224 | 0.012200 | | 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.022936 | | 2 2 3 2 | 19 2 1 1 | 98 167 | 45254 | 0.014250 | | 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.014605 | | 2 2 3 2 | 22 2 1 1 | 101 167 | 45257 | -0.011621 | | 2 2 3 2 | 23 2 1 1 | 102 167 | 45258 | -0.010648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.193440 Printed all double excitations greater than 0.010161 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.0756 % Double Excitation Contribution : 43.9244 % ||T1||/||T2|| : 1.1299 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 | | 0.404359 | | 2 3 | 2 1 | 81 | | -0.181688 | | 3 2 | 1 1 | 49 | | 0.404359 | | 3 2 | 2 1 | 50 | | -0.181688 | | 4 1 | 1 3 | 33 | | -0.386800 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.484853 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.266342 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.266342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.149767 Printed all double excitations greater than 0.132551 ******************************************************************************* -------------------------- 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 0.4008562362 10.9078530564 2 0.4106383367 11.1740375525 3 0.4451218848 12.1123826275 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.124704367073733 @@ 4 2 -124.114922266537960 @@ 4 3 -124.080438718483833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.1885 % Double Excitation Contribution (+/-): 0.7164 % / 21.0950 % ||T1||/||T2|| : 1.8933 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 | | -0.559677 | | 2 3 | 2 1 | 81 | | 0.260957 | | 3 2 | 1 1 | 49 | | 0.559677 | | 3 2 | 2 1 | 50 | | -0.260957 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.327413 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.189812 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.189812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.176849 Printed all double excitations greater than 0.093405 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9275 % Double Excitation Contribution (+/-): 0.5237 % / 1.5488 % ||T1||/||T2|| : 6.8740 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 | | 0.621536 | | 2 3 | 2 1 | 81 | | -0.289220 | | 3 2 | 1 1 | 49 | | 0.621536 | | 3 2 | 2 1 | 50 | | -0.289220 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 2 1 1 3 | 95 63 | (-) 10263 | -0.006479 | | 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | -0.008344 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.011845 | | 4 2 2 1 | 9 1 1 3 | 102 63 | (-) 10270 | -0.006697 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.007495 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | 0.012133 | | 1 2 3 1 | 41 1 1 3 | 150 63 | (-) 10318 | 0.007077 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.007571 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | -0.012133 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.007571 | | 3 1 1 2 | 1 2 3 1 | 63 95 | (-) 15479 | -0.007077 | | 3 1 1 2 | 1 18 3 1 | 63 111 | (-) 18103 | 0.006479 | | 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | 0.008344 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | 0.011845 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.007495 | | 3 1 1 2 | 1 25 3 1 | 63 118 | (-) 19251 | -0.006697 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | -0.005901 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.009259 | | 4 1 1 1 | 16 45 1 2 | 16 100 | (-) 37802 | -0.005852 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | 0.014409 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | -0.015793 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.008817 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.017658 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.013287 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | -0.008218 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.015574 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.016889 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | 0.006749 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.012724 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.012342 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | -0.011617 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.014825 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.009886 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | 0.007611 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.008494 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.009205 | | 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | 0.006750 | | 4 1 1 1 | 5 48 2 2 | 21 103 | (-) 38137 | -0.005926 | | 4 1 1 1 | 12 52 2 2 | 28 107 | (-) 38584 | 0.006223 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | -0.005901 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.009259 | | 4 1 1 1 | 13 54 1 3 | 13 164 | (-) 44839 | -0.005852 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | 0.014409 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | -0.015793 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.008817 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.017658 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.013287 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | 0.008218 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | -0.015574 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.016889 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | 0.006749 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.012724 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.012342 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.007219 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.010377 | | 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | 0.007617 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.012487 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.015969 | | 3 1 2 1 | 29 45 1 2 | 77 100 | (-) 37863 | -0.005823 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.023424 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.011603 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.016427 | | 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | 0.014850 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.010612 | | 3 1 2 1 | 23 46 1 2 | 71 101 | (-) 37967 | 0.005951 | | 3 1 2 1 | 24 46 1 2 | 72 101 | (-) 37968 | 0.006109 | | 3 1 2 1 | 26 47 1 2 | 74 102 | (-) 38080 | -0.005815 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (+) 38082 | -0.006297 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | 0.008765 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.010878 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.006374 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.007245 | | 3 1 2 1 | 25 48 1 2 | 73 103 | (-) 38189 | -0.005921 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.007219 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.010377 | | 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | 0.007617 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.012487 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.015969 | | 3 1 2 1 | 26 54 1 3 | 74 164 | (-) 44900 | -0.005823 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.018756 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | -0.010004 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.013083 | | 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | 0.010847 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.008546 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.018756 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | -0.010004 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.009041 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.013083 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | -0.008139 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | 0.010847 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.007012 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.008546 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.009309 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.006445 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.005891 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.023424 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.011603 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.016427 | | 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | 0.014850 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.010612 | | 2 1 3 1 | 20 55 1 3 | 99 165 | (-) 45035 | 0.005951 | | 2 1 3 1 | 21 55 1 3 | 100 165 | (-) 45036 | 0.006109 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.011617 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.014825 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.009886 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | 0.007611 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.008494 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.009205 | | 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | 0.006750 | | 4 2 1 2 | 2 2 2 1 | 18 167 | (-) 45174 | -0.005926 | | 4 2 1 2 | 9 6 2 1 | 25 171 | (-) 45621 | 0.006223 | | 3 2 2 2 | 23 1 1 1 | 71 166 | (-) 45117 | -0.005815 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (+) 45119 | -0.006297 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | 0.008765 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.009309 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.006445 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.005891 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.009041 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.010878 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.006374 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.007245 | | 2 2 3 2 | 22 2 1 1 | 101 167 | (-) 45257 | -0.005921 | | 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | 0.008139 | | 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | 0.007012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.197917 Printed all double excitations greater than 0.005758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.2009 % Double Excitation Contribution (+/-): 0.6218 % / 23.1773 % ||T1||/||T2|| : 1.7894 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 | | -0.553518 | | 2 3 | 2 1 | 81 | | 0.250742 | | 3 2 | 1 1 | 49 | | 0.553518 | | 3 2 | 2 1 | 50 | | -0.250742 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.345691 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.198242 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.198242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.174586 Printed all double excitations greater than 0.097569 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 227 Number of t2 amplitudes : 59043 Total number of amplitudes in ccsd : 59270 Iter. 1: Coupled cluster RSTAR energy : -124.5255606032812921 Iter. 1: Coupled cluster CC3 energy : -124.5396884390674472 Iter. 2: Coupled cluster CC3 energy : -124.5391519246455374 Iter. 3: Coupled cluster CC3 energy : -124.5397327366853375 Iter. 4: Coupled cluster CC3 energy : -124.5399427725044319 Iter. 5: Coupled cluster CC3 energy : -124.5399181969499551 Iter. 6: Coupled cluster CC3 energy : -124.5399142855527970 Iter. 7: Coupled cluster CC3 energy : -124.5399161082004298 Iter. 8: Coupled cluster CC3 energy : -124.5399154183335213 Iter. 9: Coupled cluster CC3 energy : -124.5399153829185366 Iter. 10: Coupled cluster CC3 energy : -124.5399153714631098 Iter. 11: Coupled cluster CC3 energy : -124.5399153439719129 Iter. 12: Coupled cluster CC3 energy : -124.5399153366078195 CC3 energy converged to within 0.10D-07 is -124.539915336608 Final 2-norm of the CC vector function: 1.65015676D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1611546683 Total RSTAR energy: -124.5255606033 Total CC3 energy: -124.5399153366 +--------------------------------------------+ ! 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= 0.472254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3321961376 9.0395167331 2 0.3595281182 9.7832577575 3 0.4505836652 12.2610052338 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.207719199016822 @@ 1 2 -124.180387218450520 @@ 1 3 -124.089331671359204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8438 % Double Excitation Contribution : 6.1562 % ||T1||/||T2|| : 3.9043 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 | | 0.866561 | | 1 1 | 2 3 | 112 | | 0.378697 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.093846 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.071107 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.061394 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.055587 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.055587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.193746 Printed all double excitations greater than 0.049624 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2491 % Double Excitation Contribution : 8.7509 % ||T1||/||T2|| : 3.2292 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 | | -0.374686 | | 1 1 | 2 3 | 112 | | 0.860765 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.097791 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.062113 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.115597 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.115597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.191049 Printed all double excitations greater than 0.059164 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.5073 % Double Excitation Contribution : 65.4927 % ||T1||/||T2|| : 0.7259 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 | | 0.168526 | | 1 1 | 2 3 | 112 | | -0.164951 | | 2 2 | 1 1 | 166 | | -0.333484 | | 2 2 | 2 1 | 167 | | 0.134818 | | 3 3 | 1 1 | 197 | | -0.333484 | | 3 3 | 2 1 | 198 | | 0.134818 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.389148 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.363552 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.389148 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.363552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.117486 Printed all double excitations greater than 0.161855 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= 0.450584 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332328 9.043118 2 0.359597 9.785135 3 0.450803 12.266977 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= 0.450803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332327 9.043091 2 0.359597 9.785119 3 0.450802 12.266939 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.089113600552366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8590 % Double Excitation Contribution : 6.1410 % ||T1||/||T2|| : 3.9095 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 | | 0.866567 | | 1 1 | 2 3 | 112 | | 0.378861 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.093753 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.071099 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.061345 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.055434 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.055434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.193762 Printed all double excitations greater than 0.049562 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2662 % Double Excitation Contribution : 8.7338 % ||T1||/||T2|| : 3.2326 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 | | -0.375109 | | 1 1 | 2 3 | 112 | | 0.860677 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.097735 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.062078 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.115445 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.115445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.191067 Printed all double excitations greater than 0.059106 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.8065 % Double Excitation Contribution : 65.1935 % ||T1||/||T2|| : 0.7307 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 | | 0.168323 | | 1 1 | 2 3 | 112 | | -0.164295 | | 2 2 | 1 1 | 166 | | -0.335562 | | 2 2 | 2 1 | 167 | | 0.135642 | | 3 3 | 1 1 | 197 | | -0.335562 | | 3 3 | 2 1 | 198 | | 0.135642 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.388109 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.362718 | | 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.388109 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.362718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.117994 Printed all double excitations greater than 0.161485 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= 0.359597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332843 9.057122 2 0.359872 9.792617 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= 0.359872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332842 9.057090 2 0.359871 9.792599 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.180043916230574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9203 % Double Excitation Contribution : 6.0797 % ||T1||/||T2|| : 3.9304 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 | | 0.866553 | | 1 1 | 2 3 | 112 | | 0.379501 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.093460 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.071099 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.061178 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.054766 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.054766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.193825 Printed all double excitations greater than 0.049314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3338 % Double Excitation Contribution : 8.6662 % ||T1||/||T2|| : 3.2464 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 | | -0.376681 | | 1 1 | 2 3 | 112 | | 0.860370 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.097559 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.061962 | | 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.114837 | | 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.114837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.191137 Printed all double excitations greater than 0.058877 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.332842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332985 9.060996 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.332985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332985 9.060980 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.206930455724191 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9372 % Double Excitation Contribution : 6.0628 % ||T1||/||T2|| : 3.9363 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 | | 0.866627 | | 1 1 | 2 3 | 112 | | 0.379528 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.093376 | | 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.071101 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | 0.061129 | | 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.054591 | | 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.054591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.193842 Printed all double excitations greater than 0.049245 -------------------------- 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= 0.396597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2979334200 8.1071807611 2 0.3366154115 9.1597712930 3 0.3928732833 10.6906258564 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.241981916588315 @@ 1 2 -124.203299925119509 @@ 1 3 -124.147042053354298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6999 % Double Excitation Contribution (+/-): 0.2462 % / 1.0540 % ||T1||/||T2|| : 8.7129 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 | | 0.898662 | | 1 1 | 2 3 | 112 | | 0.208185 | | 1 1 | 3 3 | 113 | | 0.294751 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.025951 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.027385 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.023085 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.023281 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.023281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.198696 Printed all double excitations greater than 0.022805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9330 % Double Excitation Contribution (+/-): 0.1285 % / 0.9386 % ||T1||/||T2|| : 9.6290 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 | | -0.249894 | | 1 1 | 2 3 | 112 | | 0.930433 | | 1 1 | 6 3 | 116 | | 0.208450 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.034182 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.025971 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.022065 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.022392 | | 2 2 1 1 | 2 1 3 3 | 64 63 | (-) 27957 | -0.022895 | | 3 3 1 1 | 2 1 3 3 | 64 63 | (-) 41487 | -0.022895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198930 Printed all double excitations greater than 0.020659 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8648 % Double Excitation Contribution (+/-): 1.4158 % / 1.7194 % ||T1||/||T2|| : 5.5584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.611372 | | 2 2 | 2 1 | 167 | | 0.292926 | | 3 3 | 1 1 | 197 | | -0.611372 | | 3 3 | 2 1 | 198 | | 0.292926 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.056552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.196840 Printed all double excitations greater than 0.035413 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= 0.392873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297945 8.107486 2 0.336621 9.159933 3 0.392880 10.690812 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.147035197443202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6999 % Double Excitation Contribution (+/-): 0.2462 % / 1.0539 % ||T1||/||T2|| : 8.7130 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 | | 0.898668 | | 1 1 | 2 3 | 112 | | 0.208161 | | 1 1 | 3 3 | 113 | | 0.294750 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.025950 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.027385 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.023085 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.023280 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.023280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.198696 Printed all double excitations greater than 0.022805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9330 % Double Excitation Contribution (+/-): 0.1285 % / 0.9386 % ||T1||/||T2|| : 9.6291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 111 | | -0.249861 | | 1 1 | 2 3 | 112 | | 0.930442 | | 1 1 | 6 3 | 116 | | 0.208450 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.034183 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.025972 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.022065 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.022392 | | 2 2 1 1 | 2 1 3 3 | 64 63 | (-) 27957 | -0.022894 | | 3 3 1 1 | 2 1 3 3 | 64 63 | (-) 41487 | -0.022894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198930 Printed all double excitations greater than 0.020659 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8668 % Double Excitation Contribution (+/-): 1.4146 % / 1.7186 % ||T1||/||T2|| : 5.5603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.611382 | | 2 2 | 2 1 | 167 | | 0.292930 | | 3 3 | 1 1 | 197 | | -0.611382 | | 3 3 | 2 1 | 198 | | 0.292930 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.056509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.196842 Printed all double excitations greater than 0.035402 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= 0.336621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298205 8.114573 2 0.336767 9.163886 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= 0.336767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298205 8.114561 2 0.336766 9.163880 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.203148933456589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7088 % Double Excitation Contribution (+/-): 0.2441 % / 1.0471 % ||T1||/||T2|| : 8.7433 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 | | 0.898753 | | 1 1 | 2 3 | 112 | | 0.207625 | | 1 1 | 3 3 | 113 | | 0.294999 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.025890 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.027360 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.023078 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.023111 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.023111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.198705 Printed all double excitations greater than 0.022726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9377 % Double Excitation Contribution (+/-): 0.1274 % / 0.9348 % ||T1||/||T2|| : 9.6508 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 | | -0.249169 | | 1 1 | 2 3 | 112 | | 0.930609 | | 1 1 | 6 3 | 116 | | 0.208524 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.034136 | | 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | -0.025978 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.022043 | | 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.022385 | | 2 2 1 1 | 2 1 3 3 | 64 63 | (-) 27957 | -0.022861 | | 3 3 1 1 | 2 1 3 3 | 64 63 | (-) 41487 | -0.022861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198935 Printed all double excitations greater than 0.020613 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.298205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298374 8.119172 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.298374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298374 8.119160 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.241541699690501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7144 % Double Excitation Contribution (+/-): 0.2428 % / 1.0429 % ||T1||/||T2|| : 8.7626 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 | | 0.898746 | | 1 1 | 2 3 | 112 | | 0.207516 | | 1 1 | 3 3 | 113 | | 0.295168 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.025853 | | 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | -0.027328 | | 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.023067 | | 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.023008 | | 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.023008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.198710 Printed all double excitations greater than 0.022677 ******************************************************************************* -------------------------- 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= 0.527877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2320502942 6.3144097107 2 0.3905971694 10.6286896467 3 0.5147654986 14.0074817596 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.307865042436873 @@ 2 2 -124.149318167250556 @@ 2 3 -124.025149838039681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8853 % Double Excitation Contribution : 6.1147 % ||T1||/||T2|| : 3.9184 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 | | 0.898546 | | 2 1 | 2 3 | 64 | | -0.327365 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.078579 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.091675 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.053980 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.053980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.193789 Printed all double excitations greater than 0.049456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3843 % Double Excitation Contribution : 8.6157 % ||T1||/||T2|| : 3.2568 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 | | 0.332596 | | 2 1 | 2 3 | 64 | | 0.870312 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.135217 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.141092 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.084948 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | -0.061552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.191190 Printed all double excitations greater than 0.058705 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.7368 % Double Excitation Contribution : 24.2632 % ||T1||/||T2|| : 1.7668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.302877 | | 2 1 | 1 2 | 32 | | -0.709307 | | 2 1 | 2 2 | 33 | | 0.323992 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.178962 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.101890 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.189876 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.140229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8933 Printed all single excitations greater than 0.174054 Printed all double excitations greater than 0.098515 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= 0.514765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232090 6.315489 2 0.390647 10.630059 3 0.514884 14.010697 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= 0.514884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232090 6.315481 2 0.390647 10.630048 3 0.514883 14.010674 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.025032510835700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8898 % Double Excitation Contribution : 6.1102 % ||T1||/||T2|| : 3.9200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 63 | | 0.898538 | | 2 1 | 2 3 | 64 | | -0.327435 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.078525 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.091653 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.053973 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.053973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.193794 Printed all double excitations greater than 0.049438 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3924 % Double Excitation Contribution : 8.6076 % ||T1||/||T2|| : 3.2585 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 | | 0.332716 | | 2 1 | 2 3 | 64 | | 0.870314 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.135129 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.141068 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.084937 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | -0.061546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.191199 Printed all double excitations greater than 0.058678 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.8622 % Double Excitation Contribution : 24.1378 % ||T1||/||T2|| : 1.7728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.304314 | | 2 1 | 1 2 | 32 | | -0.709462 | | 2 1 | 2 2 | 33 | | 0.324029 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.178973 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.101210 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.188770 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.140193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8936 Printed all single excitations greater than 0.174198 Printed all double excitations greater than 0.098260 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= 0.390647 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232445 6.325145 2 0.391098 10.642309 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= 0.391098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232444 6.325116 2 0.391096 10.642274 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.148818943775353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9338 % Double Excitation Contribution : 6.0662 % ||T1||/||T2|| : 3.9351 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 | | 0.898487 | | 2 1 | 2 3 | 64 | | -0.328134 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.078158 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.091434 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.053862 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.053862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.193839 Printed all double excitations greater than 0.049259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4876 % Double Excitation Contribution : 8.5124 % ||T1||/||T2|| : 3.2784 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 | | 0.333824 | | 2 1 | 2 3 | 64 | | 0.870411 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.134393 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.140372 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.084755 | | 1 1 2 1 | 53 33 1 2 | 146 88 | 14414 | -0.061415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.191298 Printed all double excitations greater than 0.058352 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232845 6.336043 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232844 6.336021 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.307070859557399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9829 % Double Excitation Contribution : 6.0171 % ||T1||/||T2|| : 3.9521 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 | | 0.898461 | | 2 1 | 2 3 | 64 | | -0.328839 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.077755 | | 2 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.091191 | | 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.053743 | | 4 3 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.053743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.193890 Printed all double excitations greater than 0.049060 ******************************************************************************* -------------------------- 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= 0.505600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1304326479 3.5492528942 2 0.3820869475 10.3971147305 3 0.4936740209 13.4335534570 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.409482688756881 @@ 2 2 -124.157828389092359 @@ 2 3 -124.046241315713445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3657 % Double Excitation Contribution (+/-): 0.0924 % / 0.5418 % ||T1||/||T2|| : 12.5164 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 | | 0.861853 | | 2 1 | 2 3 | 64 | | -0.482531 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026366 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.019414 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.016409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199365 Printed all double excitations greater than 0.015928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4700 % Double Excitation Contribution (+/-): 0.1974 % / 1.3326 % ||T1||/||T2|| : 8.0224 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 | | 0.486537 | | 2 1 | 2 3 | 64 | | 0.843411 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.033681 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.051941 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.033970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.024739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7127 % Double Excitation Contribution (+/-): 2.0363 % / 6.2510 % ||T1||/||T2|| : 3.3267 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 | | 0.834237 | | 2 1 | 2 2 | 33 | | -0.427684 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.084665 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.100316 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.111798 | | 4 1 1 3 | 8 10 3 1 | 40 119 | (-) 50248 | 0.061818 | | 2 1 3 3 | 14 11 1 1 | 93 120 | (-) 50411 | 0.057802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.191534 Printed all double excitations greater than 0.057575 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= 0.493674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130448 3.549678 2 0.382114 10.397862 3 0.493807 13.437173 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= 0.493807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130448 3.549674 2 0.382114 10.397854 3 0.493807 13.437184 Converged root to diff. -0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.046107896379127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3660 % Double Excitation Contribution (+/-): 0.0924 % / 0.5416 % ||T1||/||T2|| : 12.5190 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 | | 0.861837 | | 2 1 | 2 3 | 64 | | -0.482560 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026367 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.019417 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.016411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199365 Printed all double excitations greater than 0.015925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4702 % Double Excitation Contribution (+/-): 0.1973 % / 1.3325 % ||T1||/||T2|| : 8.0229 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 | | 0.486596 | | 2 1 | 2 3 | 64 | | 0.843380 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.033677 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.051948 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.033971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.024737 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8695 % Double Excitation Contribution (+/-): 1.9938 % / 6.1367 % ||T1||/||T2|| : 3.3615 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 | | 0.834912 | | 2 1 | 2 2 | 33 | | -0.428055 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.083191 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.098925 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.109946 | | 4 1 1 3 | 8 10 3 1 | 40 119 | (-) 50248 | 0.060867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.191697 Printed all double excitations greater than 0.057028 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= 0.382114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130619 3.554323 2 0.382546 10.409594 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= 0.382546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130619 3.554312 2 0.382545 10.409571 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.157370626486554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3712 % Double Excitation Contribution (+/-): 0.0915 % / 0.5374 % ||T1||/||T2|| : 12.5709 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 | | 0.861668 | | 2 1 | 2 3 | 64 | | -0.482882 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026271 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.019379 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.016363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199370 Printed all double excitations greater than 0.015860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4901 % Double Excitation Contribution (+/-): 0.1933 % / 1.3166 % ||T1||/||T2|| : 8.0765 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 | | 0.487250 | | 2 1 | 2 3 | 64 | | 0.843082 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.033057 | | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.051793 | | 1 1 2 1 | 53 33 1 2 | 146 88 | (-) 14414 | 0.033931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198484 Printed all double excitations greater than 0.024576 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.130619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130950 3.563324 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.130950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130950 3.563318 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.408965823589540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3817 % Double Excitation Contribution (+/-): 0.0897 % / 0.5286 % ||T1||/||T2|| : 12.6782 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 | | 0.861360 | | 2 1 | 2 3 | 64 | | -0.483475 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026069 | | 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.019284 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.016266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199381 Printed all double excitations greater than 0.015726 ******************************************************************************* -------------------------- 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= 0.527877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2320502942 6.3144097107 2 0.3905971694 10.6286896467 3 0.5147654986 14.0074817596 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.307865042436873 @@ 3 2 -124.149318167250485 @@ 3 3 -124.025149838039681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8853 % Double Excitation Contribution : 6.1147 % ||T1||/||T2|| : 3.9184 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 | | 0.898546 | | 3 1 | 2 3 | 64 | | -0.327365 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.078579 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.091675 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.053980 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.053980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.193789 Printed all double excitations greater than 0.049456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3843 % Double Excitation Contribution : 8.6157 % ||T1||/||T2|| : 3.2568 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 | | 0.332596 | | 3 1 | 2 3 | 64 | | 0.870312 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.135217 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.141092 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.084948 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | -0.061552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.191190 Printed all double excitations greater than 0.058705 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.7368 % Double Excitation Contribution : 24.2632 % ||T1||/||T2|| : 1.7668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.302877 | | 3 1 | 1 2 | 32 | | -0.709307 | | 3 1 | 2 2 | 33 | | 0.323992 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.178962 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.189876 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.101890 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.140229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8933 Printed all single excitations greater than 0.174054 Printed all double excitations greater than 0.098515 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= 0.514765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232090 6.315489 2 0.390647 10.630059 3 0.514884 14.010697 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= 0.514884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232090 6.315481 2 0.390647 10.630048 3 0.514883 14.010674 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.025032510835715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8898 % Double Excitation Contribution : 6.1102 % ||T1||/||T2|| : 3.9200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 63 | | 0.898538 | | 3 1 | 2 3 | 64 | | -0.327435 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.078525 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.091653 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.053973 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.053973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.193794 Printed all double excitations greater than 0.049438 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3924 % Double Excitation Contribution : 8.6076 % ||T1||/||T2|| : 3.2585 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 | | 0.332716 | | 3 1 | 2 3 | 64 | | 0.870314 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.135129 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.141068 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.084937 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | -0.061546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.191199 Printed all double excitations greater than 0.058678 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.8622 % Double Excitation Contribution : 24.1378 % ||T1||/||T2|| : 1.7728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.304314 | | 3 1 | 1 2 | 32 | | -0.709462 | | 3 1 | 2 2 | 33 | | 0.324029 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.178973 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.188770 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.101210 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.140193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8936 Printed all single excitations greater than 0.174198 Printed all double excitations greater than 0.098260 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= 0.390647 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232445 6.325145 2 0.391098 10.642309 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= 0.391098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232444 6.325116 2 0.391096 10.642274 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.148818943775282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9338 % Double Excitation Contribution : 6.0662 % ||T1||/||T2|| : 3.9351 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 | | 0.898487 | | 3 1 | 2 3 | 64 | | -0.328134 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.078158 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.091434 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.053862 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.053862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.193839 Printed all double excitations greater than 0.049259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4876 % Double Excitation Contribution : 8.5124 % ||T1||/||T2|| : 3.2784 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 | | 0.333824 | | 3 1 | 2 3 | 64 | | 0.870411 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.134393 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.140372 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.084755 | | 1 1 3 1 | 37 33 1 2 | 146 88 | 14414 | -0.061415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.191298 Printed all double excitations greater than 0.058352 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232845 6.336043 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232844 6.336021 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.307070859557399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9829 % Double Excitation Contribution : 6.0171 % ||T1||/||T2|| : 3.9521 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 | | 0.898461 | | 3 1 | 2 3 | 64 | | -0.328839 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.077755 | | 3 1 1 1 | 21 32 3 2 | 83 87 | 14187 | -0.091191 | | 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | 0.053743 | | 4 2 1 1 | 15 18 2 2 | 31 49 | 42539 | 0.053743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.193890 Printed all double excitations greater than 0.049060 ******************************************************************************* -------------------------- 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= 0.505600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1304326479 3.5492528942 2 0.3820869475 10.3971147305 3 0.4936740209 13.4335534570 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.409482688756881 @@ 3 2 -124.157828389092288 @@ 3 3 -124.046241315713445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3657 % Double Excitation Contribution (+/-): 0.0924 % / 0.5418 % ||T1||/||T2|| : 12.5164 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 | | 0.861853 | | 3 1 | 2 3 | 64 | | -0.482531 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026366 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.019414 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.016409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199365 Printed all double excitations greater than 0.015928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4700 % Double Excitation Contribution (+/-): 0.1974 % / 1.3326 % ||T1||/||T2|| : 8.0224 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 | | 0.486537 | | 3 1 | 2 3 | 64 | | 0.843411 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.033681 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.051941 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.033970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.024739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7127 % Double Excitation Contribution (+/-): 2.0363 % / 6.2510 % ||T1||/||T2|| : 3.3267 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 | | 0.834237 | | 3 1 | 2 2 | 33 | | -0.427684 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.100316 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.084665 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.111798 | | 4 2 1 1 | 16 11 1 3 | 16 73 | (-) 45164 | 0.061818 | | 3 2 2 1 | 21 12 1 3 | 69 74 | (-) 45327 | 0.057802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.191534 Printed all double excitations greater than 0.057575 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= 0.493674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130448 3.549678 2 0.382114 10.397862 3 0.493807 13.437173 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= 0.493807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130448 3.549674 2 0.382114 10.397854 3 0.493807 13.437184 Converged root to diff. -0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.046107896379112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3660 % Double Excitation Contribution (+/-): 0.0924 % / 0.5416 % ||T1||/||T2|| : 12.5190 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 | | 0.861837 | | 3 1 | 2 3 | 64 | | -0.482560 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026367 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.019417 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.016411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199365 Printed all double excitations greater than 0.015925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4702 % Double Excitation Contribution (+/-): 0.1973 % / 1.3325 % ||T1||/||T2|| : 8.0229 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 | | 0.486596 | | 3 1 | 2 3 | 64 | | 0.843380 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.033677 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.051948 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.033971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.024737 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8695 % Double Excitation Contribution (+/-): 1.9938 % / 6.1367 % ||T1||/||T2|| : 3.3615 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 | | 0.834912 | | 3 1 | 2 2 | 33 | | -0.428055 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.098925 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.083191 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.109946 | | 4 2 1 1 | 16 11 1 3 | 16 73 | (-) 45164 | 0.060867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.191697 Printed all double excitations greater than 0.057028 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= 0.382114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130619 3.554323 2 0.382546 10.409594 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= 0.382546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130619 3.554312 2 0.382545 10.409571 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.157370626486482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3712 % Double Excitation Contribution (+/-): 0.0915 % / 0.5374 % ||T1||/||T2|| : 12.5709 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 | | 0.861668 | | 3 1 | 2 3 | 64 | | -0.482882 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026271 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.019379 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.016363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199370 Printed all double excitations greater than 0.015860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4901 % Double Excitation Contribution (+/-): 0.1933 % / 1.3166 % ||T1||/||T2|| : 8.0765 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 | | 0.487250 | | 3 1 | 2 3 | 64 | | 0.843082 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.033057 | | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.051793 | | 1 1 3 1 | 37 33 1 2 | 146 88 | (-) 14414 | 0.033931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198484 Printed all double excitations greater than 0.024576 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.130619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130950 3.563324 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.130950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130950 3.563318 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.408965823589540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3817 % Double Excitation Contribution (+/-): 0.0897 % / 0.5286 % ||T1||/||T2|| : 12.6782 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 | | 0.861360 | | 3 1 | 2 3 | 64 | | -0.483475 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026069 | | 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.019284 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | -0.016266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199381 Printed all double excitations greater than 0.015726 ******************************************************************************* -------------------------- 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= 0.444945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3841174455 10.4523673913 2 0.4157145952 11.3121695712 3 0.4276417293 11.6367234013 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.155797891106431 @@ 4 2 -124.124200741425682 @@ 4 3 -124.112273607266360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.5514 % Double Excitation Contribution : 67.4486 % ||T1||/||T2|| : 0.6947 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 | | 0.306749 | | 2 3 | 2 1 | 81 | | -0.148523 | | 3 2 | 1 1 | 49 | | 0.306749 | | 3 2 | 2 1 | 50 | | -0.148523 | | 4 1 | 1 3 | 33 | | 0.280410 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.609231 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.335460 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.335460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.114108 Printed all double excitations greater than 0.164254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5426 % Double Excitation Contribution : 10.4574 % ||T1||/||T2|| : 2.9262 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 | | -0.596562 | | 2 3 | 2 1 | 81 | | 0.283002 | | 3 2 | 1 1 | 49 | | 0.596562 | | 3 2 | 2 1 | 50 | | -0.283002 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.071035 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.071035 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.071035 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.071035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.189254 Printed all double excitations greater than 0.064676 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.4196 % Double Excitation Contribution : 30.5804 % ||T1||/||T2|| : 1.5067 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 | | 0.504623 | | 2 3 | 2 1 | 81 | | -0.237951 | | 3 2 | 1 1 | 49 | | 0.504623 | | 3 2 | 2 1 | 50 | | -0.237951 | | 4 1 | 1 3 | 33 | | -0.229515 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.362993 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.194686 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.194686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.166637 Printed all double excitations greater than 0.110599 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= 0.427642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384284 10.456904 2 0.415776 11.313841 3 0.427738 11.639352 Converged root to diff. -0.000097 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.112177022140344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.6689 % Double Excitation Contribution : 67.3311 % ||T1||/||T2|| : 0.6966 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 | | 0.307493 | | 2 3 | 2 1 | 81 | | -0.148880 | | 3 2 | 1 1 | 49 | | 0.307493 | | 3 2 | 2 1 | 50 | | -0.148880 | | 4 1 | 1 3 | 33 | | 0.280454 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.608604 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.335201 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.335201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.114313 Printed all double excitations greater than 0.164111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5815 % Double Excitation Contribution : 10.4185 % ||T1||/||T2|| : 2.9323 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 | | -0.596704 | | 2 3 | 2 1 | 81 | | 0.283038 | | 3 2 | 1 1 | 49 | | 0.596704 | | 3 2 | 2 1 | 50 | | -0.283038 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.070801 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.070801 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.070801 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.070801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.189295 Printed all double excitations greater than 0.064555 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.6394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.3724 % Double Excitation Contribution : 30.6276 % ||T1||/||T2|| : 1.5050 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 | | 0.504325 | | 2 3 | 2 1 | 81 | | -0.237781 | | 3 2 | 1 1 | 49 | | 0.504325 | | 3 2 | 2 1 | 50 | | -0.237781 | | 4 1 | 1 3 | 33 | | -0.230157 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.363685 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.195127 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.195127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.166580 Printed all double excitations greater than 0.110684 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= 0.415776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384398 10.460008 2 0.415820 11.315030 Converged root to diff. -0.000044 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.124095628018168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.7158 % Double Excitation Contribution : 67.2842 % ||T1||/||T2|| : 0.6973 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 | | 0.307721 | | 2 3 | 2 1 | 81 | | -0.148970 | | 3 2 | 1 1 | 49 | | 0.307721 | | 3 2 | 2 1 | 50 | | -0.148970 | | 4 1 | 1 3 | 33 | | 0.280677 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.608360 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.335126 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.335126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.114396 Printed all double excitations greater than 0.164054 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6065 % Double Excitation Contribution : 10.3935 % ||T1||/||T2|| : 2.9362 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 | | -0.596797 | | 2 3 | 2 1 | 81 | | 0.283058 | | 3 2 | 1 1 | 49 | | 0.596797 | | 3 2 | 2 1 | 50 | | -0.283058 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.070647 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.070647 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.070647 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.070647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.189321 Printed all double excitations greater than 0.064478 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.384398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384689 10.467924 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.384689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.384687 10.467856 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.155228693643309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.9696 % Double Excitation Contribution : 67.0304 % ||T1||/||T2|| : 0.7013 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 | | 0.309325 | | 2 3 | 2 1 | 81 | | -0.149721 | | 3 2 | 1 1 | 49 | | 0.309325 | | 3 2 | 2 1 | 50 | | -0.149721 | | 4 1 | 1 3 | 33 | | 0.280795 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.607010 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.334521 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.334521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.114838 Printed all double excitations greater than 0.163744 ******************************************************************************* -------------------------- 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= 0.445122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3742291204 10.1832923770 2 0.4050105296 11.0208971302 3 0.4245172533 11.5517020822 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.165686216234548 @@ 4 2 -124.134904807000439 @@ 4 3 -124.115398083347429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.2615 % Double Excitation Contribution (+/-): 1.6310 % / 54.1074 % ||T1||/||T2|| : 0.8911 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 | | -0.419475 | | 2 3 | 2 1 | 81 | | 0.200356 | | 3 2 | 1 1 | 49 | | 0.419475 | | 3 2 | 2 1 | 50 | | -0.200356 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.537000 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.307849 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.307849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.133059 Printed all double excitations greater than 0.149316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6015 % Double Excitation Contribution (+/-): 0.8304 % / 2.5680 % ||T1||/||T2|| : 5.3315 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 | | 0.614531 | | 2 3 | 2 1 | 81 | | -0.292468 | | 3 2 | 1 1 | 49 | | 0.614531 | | 3 2 | 2 1 | 50 | | -0.292468 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 2 1 1 3 | 95 63 | (-) 10263 | -0.009070 | | 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | -0.010434 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.014878 | | 4 2 2 1 | 9 1 1 3 | 102 63 | (-) 10270 | -0.007777 | | 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | 0.007582 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.009339 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | 0.015517 | | 1 2 3 1 | 41 1 1 3 | 150 63 | (-) 10318 | 0.008274 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.009563 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | -0.015517 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.009563 | | 3 1 1 2 | 1 2 3 1 | 63 95 | (-) 15479 | -0.008274 | | 3 1 1 2 | 1 18 3 1 | 63 111 | (-) 18103 | 0.009070 | | 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | -0.007582 | | 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | 0.010434 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | 0.014878 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.009339 | | 3 1 1 2 | 1 25 3 1 | 63 118 | (-) 19251 | -0.007777 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.010182 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | 0.020200 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | -0.023989 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.012212 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.008481 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.022740 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.017947 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | -0.010819 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.019523 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.021597 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | 0.008642 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.015230 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.014785 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | -0.016192 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.021644 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.012848 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | 0.010508 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.010874 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.012085 | | 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | 0.008329 | | 4 1 1 1 | 5 48 2 2 | 21 103 | (-) 38137 | -0.007407 | | 4 1 1 1 | 12 52 2 2 | 28 107 | (-) 38584 | 0.008580 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.010182 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | 0.020200 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | -0.023989 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.012212 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.008481 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.022740 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.017947 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | 0.010819 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | -0.019523 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.021597 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | 0.008642 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.015230 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.014785 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.009947 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.013318 | | 3 1 2 1 | 19 45 1 2 | 67 100 | (+) 37853 | -0.007596 | | 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | 0.009607 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.015066 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.018740 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.035417 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.017882 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.020391 | | 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | 0.017160 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.011761 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (+) 38082 | -0.007888 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | 0.010563 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.017197 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.009993 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.009362 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.009947 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.013318 | | 3 1 2 1 | 16 54 1 3 | 64 164 | (+) 44890 | -0.007596 | | 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | 0.009607 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.015066 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.018740 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.030193 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | -0.016207 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.016795 | | 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | 0.012788 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.009641 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.030193 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | -0.016207 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.012601 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.016795 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | -0.009786 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | 0.012788 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.008399 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.009641 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.015453 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.010261 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.007793 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.035417 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.017882 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.020391 | | 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | 0.017160 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.011761 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.016192 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.021644 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.012848 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | 0.010508 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.010874 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.012085 | | 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | 0.008329 | | 4 2 1 2 | 2 2 2 1 | 18 167 | (-) 45174 | -0.007407 | | 4 2 1 2 | 9 6 2 1 | 25 171 | (-) 45621 | 0.008580 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (+) 45119 | -0.007888 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | 0.010563 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.015453 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.010261 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.007793 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.012601 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.017197 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.009993 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.009362 | | 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | 0.009786 | | 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | 0.008399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.196572 Printed all double excitations greater than 0.007374 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7569 % Double Excitation Contribution (+/-): 0.8984 % / 8.3446 % ||T1||/||T2|| : 3.1335 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 | | -0.600718 | | 2 3 | 2 1 | 81 | | 0.283013 | | 3 2 | 1 1 | 49 | | 0.600718 | | 3 2 | 2 1 | 50 | | -0.283013 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.171781 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.097193 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.097193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.190533 Printed all double excitations greater than 0.060805 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= 0.424517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374488 10.190349 2 0.405060 11.022242 3 0.424639 11.555016 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= 0.424639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374487 10.190314 2 0.405061 11.022260 3 0.424639 11.555021 Converged root to diff. -0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.115276125742824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.5258 % Double Excitation Contribution (+/-): 1.6205 % / 53.8537 % ||T1||/||T2|| : 0.8959 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 | | -0.420725 | | 2 3 | 2 1 | 81 | | 0.200950 | | 3 2 | 1 1 | 49 | | 0.420725 | | 3 2 | 2 1 | 50 | | -0.200950 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.535697 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.307162 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.307162 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.148968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.133455 Printed all double excitations greater than 0.148962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6162 % Double Excitation Contribution (+/-): 0.8276 % / 2.5563 % ||T1||/||T2|| : 5.3435 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 | | 0.614590 | | 2 3 | 2 1 | 81 | | -0.292466 | | 3 2 | 1 1 | 49 | | 0.614590 | | 3 2 | 2 1 | 50 | | -0.292466 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 2 1 1 3 | 95 63 | (-) 10263 | -0.009050 | | 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | -0.010416 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.014857 | | 4 2 2 1 | 9 1 1 3 | 102 63 | (-) 10270 | -0.007769 | | 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | 0.007568 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.009327 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | 0.015489 | | 1 2 3 1 | 41 1 1 3 | 150 63 | (-) 10318 | 0.008265 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.009547 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | -0.015489 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.009547 | | 3 1 1 2 | 1 2 3 1 | 63 95 | (-) 15479 | -0.008265 | | 3 1 1 2 | 1 18 3 1 | 63 111 | (-) 18103 | 0.009050 | | 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | -0.007568 | | 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | 0.010416 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | 0.014857 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.009327 | | 3 1 1 2 | 1 25 3 1 | 63 118 | (-) 19251 | -0.007769 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.010175 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | 0.020146 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | -0.023920 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.012183 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.008452 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.022696 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.017907 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | -0.010799 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.019494 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.021563 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | 0.008630 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.015214 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.014769 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | -0.016151 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.021587 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.012824 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | 0.010486 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.010857 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.012064 | | 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | 0.008318 | | 4 1 1 1 | 5 48 2 2 | 21 103 | (-) 38137 | -0.007397 | | 4 1 1 1 | 12 52 2 2 | 28 107 | (-) 38584 | 0.008562 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.010175 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | 0.020146 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | -0.023920 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.012183 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.008452 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.022696 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.017907 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | 0.010799 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | -0.019494 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.021563 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | 0.008630 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.015214 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.014769 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.009915 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.013286 | | 3 1 2 1 | 19 45 1 2 | 67 100 | (+) 37853 | -0.007577 | | 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | 0.009588 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.015044 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.018719 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.035262 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.017806 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.020349 | | 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | 0.017141 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.011751 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (+) 38082 | -0.007876 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | 0.010551 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.017122 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.009953 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.009342 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.009915 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.013286 | | 3 1 2 1 | 16 54 1 3 | 64 164 | (+) 44890 | -0.007577 | | 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | 0.009588 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.015044 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.018719 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.030043 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | -0.016132 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.016758 | | 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | 0.012774 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.009633 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.030043 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | -0.016132 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.012565 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.016758 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | -0.009773 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | 0.012774 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.008390 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.009633 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.015379 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.010220 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.007777 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.035262 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.017806 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.020349 | | 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | 0.017141 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.011751 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.016151 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.021587 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.012824 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | 0.010486 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.010857 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.012064 | | 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | 0.008318 | | 4 2 1 2 | 2 2 2 1 | 18 167 | (-) 45174 | -0.007397 | | 4 2 1 2 | 9 6 2 1 | 25 171 | (-) 45621 | 0.008562 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (+) 45119 | -0.007876 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | 0.010551 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.015379 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.010220 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.007777 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.012565 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.017122 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.009953 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.009342 | | 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | 0.009773 | | 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | 0.008390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.196587 Printed all double excitations greater than 0.007358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7284 % Double Excitation Contribution (+/-): 0.8950 % / 8.3766 % ||T1||/||T2|| : 3.1282 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 | | -0.600638 | | 2 3 | 2 1 | 81 | | 0.282934 | | 3 2 | 1 1 | 49 | | 0.600638 | | 3 2 | 2 1 | 50 | | -0.282934 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.172565 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.097642 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.097642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.190503 Printed all double excitations greater than 0.060899 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= 0.405061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374727 10.196836 2 0.405115 11.023734 Converged root to diff. -0.000054 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.134800555026501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.7738 % Double Excitation Contribution (+/-): 1.6099 % / 53.6163 % ||T1||/||T2|| : 0.9004 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 | | -0.421907 | | 2 3 | 2 1 | 81 | | 0.201484 | | 3 2 | 1 1 | 49 | | 0.421907 | | 3 2 | 2 1 | 50 | | -0.201484 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.534464 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.306522 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.306522 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.148678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.133826 Printed all double excitations greater than 0.148629 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6305 % Double Excitation Contribution (+/-): 0.8246 % / 2.5449 % ||T1||/||T2|| : 5.3552 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 | | 0.614652 | | 2 3 | 2 1 | 81 | | -0.292456 | | 3 2 | 1 1 | 49 | | 0.614652 | | 3 2 | 2 1 | 50 | | -0.292456 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 2 1 1 3 | 95 63 | (-) 10263 | -0.009026 | | 4 2 2 1 | 3 1 1 3 | 96 63 | (-) 10264 | -0.010399 | | 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | 0.014831 | | 4 2 2 1 | 9 1 1 3 | 102 63 | (-) 10270 | -0.007761 | | 4 2 2 1 | 2 2 1 3 | 95 64 | (-) 10427 | 0.007550 | | 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.009313 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | 0.015460 | | 1 2 3 1 | 41 1 1 3 | 150 63 | (-) 10318 | 0.008256 | | 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.009531 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | -0.015460 | | 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.009531 | | 3 1 1 2 | 1 2 3 1 | 63 95 | (-) 15479 | -0.008256 | | 3 1 1 2 | 1 18 3 1 | 63 111 | (-) 18103 | 0.009026 | | 3 1 1 2 | 2 18 3 1 | 64 111 | (-) 18104 | -0.007550 | | 3 1 1 2 | 1 19 3 1 | 63 112 | (-) 18267 | 0.010399 | | 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | 0.014831 | | 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.009313 | | 3 1 1 2 | 1 25 3 1 | 63 118 | (-) 19251 | -0.007761 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.010169 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (+) 37903 | 0.020085 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | -0.023837 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.012151 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.008425 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.022648 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.017863 | | 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | -0.010776 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.019462 | | 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.021525 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | 0.008615 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.015197 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.014752 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (+) 38130 | -0.016106 | | 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.021522 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (+) 38132 | -0.012798 | | 4 1 1 1 | 16 48 1 2 | 16 103 | (-) 38132 | 0.010460 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | 0.010839 | | 4 1 1 1 | 2 48 2 2 | 18 103 | (-) 38134 | -0.012043 | | 4 1 1 1 | 5 48 2 2 | 21 103 | (+) 38137 | 0.008307 | | 4 1 1 1 | 5 48 2 2 | 21 103 | (-) 38137 | -0.007387 | | 4 1 1 1 | 12 52 2 2 | 28 107 | (-) 38584 | 0.008541 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.010169 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (+) 44940 | 0.020085 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | -0.023837 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | 0.012151 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | -0.008425 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.022648 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.017863 | | 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | 0.010776 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | -0.019462 | | 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | 0.021525 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | 0.008615 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.015197 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.014752 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.009888 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.013259 | | 3 1 2 1 | 19 45 1 2 | 67 100 | (+) 37853 | -0.007561 | | 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | 0.009571 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.015026 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.018699 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.035126 | | 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | -0.017738 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.020312 | | 3 1 2 1 | 18 46 1 2 | 66 101 | (-) 37962 | 0.017123 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.011743 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (+) 38082 | -0.007865 | | 3 1 2 1 | 28 47 1 2 | 76 102 | (-) 38082 | 0.010539 | | 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.017055 | | 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | 0.009917 | | 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.009324 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.009888 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.013259 | | 3 1 2 1 | 16 54 1 3 | 64 164 | (+) 44890 | -0.007561 | | 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | 0.009571 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.015026 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.018699 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.029905 | | 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | -0.016062 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.016723 | | 3 1 2 1 | 15 55 1 3 | 63 165 | (-) 44999 | 0.012759 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | 0.009625 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.029905 | | 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | -0.016062 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.012530 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.016723 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (+) 37993 | -0.009761 | | 2 1 3 1 | 18 46 1 2 | 97 101 | (-) 37993 | 0.012759 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.008381 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.009625 | | 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | -0.015310 | | 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | 0.010183 | | 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.007760 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.035126 | | 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | -0.017738 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.020312 | | 2 1 3 1 | 15 55 1 3 | 94 165 | (-) 45030 | 0.017123 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.011743 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (+) 45167 | -0.016106 | | 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.021522 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (+) 45169 | -0.012798 | | 4 2 1 2 | 13 2 1 1 | 13 167 | (-) 45169 | 0.010460 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | 0.010839 | | 4 2 1 2 | 15 2 1 1 | 15 167 | (-) 45171 | -0.012043 | | 4 2 1 2 | 2 2 2 1 | 18 167 | (+) 45174 | 0.008307 | | 4 2 1 2 | 2 2 2 1 | 18 167 | (-) 45174 | -0.007387 | | 4 2 1 2 | 9 6 2 1 | 25 171 | (-) 45621 | 0.008541 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (+) 45119 | -0.007865 | | 3 2 2 2 | 25 1 1 1 | 73 166 | (-) 45119 | 0.010539 | | 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | -0.015310 | | 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | 0.010183 | | 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.007760 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.012530 | | 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.017055 | | 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | 0.009917 | | 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.009324 | | 2 2 3 2 | 8 8 1 1 | 87 173 | (+) 45903 | 0.009761 | | 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | 0.008381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.196602 Printed all double excitations greater than 0.007342 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.374727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375096 10.206874 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.375096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375094 10.206827 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.164821317276932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.1532 % Double Excitation Contribution (+/-): 1.5951 % / 53.2517 % ||T1||/||T2|| : 0.9073 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 | | -0.423697 | | 2 3 | 2 1 | 81 | | 0.202315 | | 3 2 | 1 1 | 49 | | 0.423697 | | 3 2 | 2 1 | 50 | | -0.202315 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.532574 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.305528 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.305528 | | 3 2 1 1 | 2 2 3 3 | 64 64 | (-) 10396 | -0.148213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.134392 Printed all double excitations greater than 0.148117 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.1611546683 Total MP2 energy: -124.5166370294 Total CC2 energy: -124.5225087497 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3365949 | 9.15921 | 73874.041 | 97.07 | | ^1A1 | 2 | 0.3643654 | 9.91489 | 79968.965 | 97.16 | | ^1A1 | 3 | 0.4479780 | 12.19010 | 98319.810 | 92.08 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2983909 | 8.11963 | 65489.233 | 99.39 | | ^3A1 | 2 | 0.3336365 | 9.07871 | 73224.742 | 99.52 | | ^3A1 | 3 | 0.3894336 | 10.59703 | 85470.793 | 98.02 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2337969 | 6.36194 | 51312.495 | 97.02 | | ^1B1 | 2 | 0.3944821 | 10.73440 | 86578.812 | 96.76 | | ^1B1 | 3 | 0.5180665 | 14.09731 | 113702.462 | 93.45 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1242330 | 3.38055 | 27265.993 | 99.69 | | ^3B1 | 2 | 0.3830434 | 10.42314 | 84068.308 | 99.32 | | ^3B1 | 3 | 0.4954521 | 13.48194 | 108739.173 | 97.75 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2337969 | 6.36194 | 51312.495 | 97.02 | | ^1B2 | 2 | 0.3944821 | 10.73440 | 86578.812 | 96.76 | | ^1B2 | 3 | 0.5180665 | 14.09731 | 113702.462 | 93.45 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1242330 | 3.38055 | 27265.993 | 99.69 | | ^3B2 | 2 | 0.3830434 | 10.42314 | 84068.308 | 99.32 | | ^3B2 | 3 | 0.4954521 | 13.48194 | 108739.173 | 97.75 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4111591 | 11.18821 | 90238.993 | 92.76 | | ^1A2 | 2 | 0.4113277 | 11.19279 | 90275.985 | 93.33 | | ^1A2 | 3 | 0.5192677 | 14.12999 | 113966.077 | 95.38 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4010382 | 10.91280 | 88017.712 | 97.84 | | ^3A2 | 2 | 0.4107741 | 11.17773 | 90154.491 | 97.60 | | ^3A2 | 3 | 0.5122862 | 13.94002 | 112433.821 | 99.42 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1859138508 2 ^1A1 -124.1581433337 3 ^1A1 -124.0745307292 1 ^3A1 -124.2241178461 2 ^3A1 -124.1888722735 3 ^3A1 -124.1330751580 1 ^1B1 -124.2887118178 2 ^1B1 -124.1280266516 3 ^1B1 -124.0044422078 1 ^3B1 -124.3982757434 2 ^3B1 -124.1394653499 3 ^3B1 -124.0270566181 1 ^1B2 -124.2887118178 2 ^1B2 -124.1280266516 3 ^1B2 -124.0044422078 1 ^3B2 -124.3982757434 2 ^3B2 -124.1394653499 3 ^3B2 -124.0270566181 1 ^1A2 -124.1113496414 2 ^1A2 -124.1111810912 3 ^1A2 -124.0032410894 1 ^3A2 -124.1214705418 2 ^3A2 -124.1117346597 3 ^3A2 -124.0102225632 Total SCF energy: -124.1611546683 Total RSTAR energy: -124.5225087497 Total CCSD energy: -124.5255606033 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3405787 | 9.26762 | 74748.375 | 95.21 | | ^1A1 | 2 | 0.3640648 | 9.90671 | 79902.993 | 93.04 | | ^1A1 | 3 | 0.4722543 | 12.85069 | 103647.842 | 68.00 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3043685 | 8.28229 | 66801.174 | 99.01 | | ^3A1 | 2 | 0.3397077 | 9.24392 | 74557.229 | 99.13 | | ^3A1 | 3 | 0.3965973 | 10.79196 | 87043.040 | 98.05 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2346798 | 6.38596 | 51506.254 | 94.72 | | ^1B1 | 2 | 0.3957945 | 10.77012 | 86866.861 | 93.00 | | ^1B1 | 3 | 0.5278766 | 14.36425 | 115855.523 | 88.61 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1301702 | 3.54211 | 28569.067 | 99.49 | | ^3B1 | 2 | 0.3871917 | 10.53602 | 84978.749 | 98.80 | | ^3B1 | 3 | 0.5056000 | 13.75808 | 110966.367 | 97.65 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2346798 | 6.38596 | 51506.254 | 94.72 | | ^1B2 | 2 | 0.3957945 | 10.77012 | 86866.861 | 93.00 | | ^1B2 | 3 | 0.5278766 | 14.36425 | 115855.523 | 88.61 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1301702 | 3.54211 | 28569.067 | 99.49 | | ^3B2 | 2 | 0.3871917 | 10.53602 | 84978.749 | 98.80 | | ^3B2 | 3 | 0.5056000 | 13.75808 | 110966.367 | 97.65 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4040753 | 10.99545 | 88684.276 | 55.75 | | ^1A2 | 2 | 0.4232488 | 11.51719 | 92892.377 | 93.55 | | ^1A2 | 3 | 0.4449450 | 12.10757 | 97654.129 | 56.08 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4008562 | 10.90785 | 87977.774 | 78.19 | | ^3A2 | 2 | 0.4106383 | 11.17404 | 90124.697 | 97.93 | | ^3A2 | 3 | 0.4451219 | 12.11238 | 97692.961 | 76.20 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1849819430 2 ^1A1 -124.1614957750 3 ^1A1 -124.0533062839 1 ^3A1 -124.2211920586 2 ^3A1 -124.1858528698 3 ^3A1 -124.1289633258 1 ^1B1 -124.2908808399 2 ^1B1 -124.1297660590 3 ^1B1 -123.9976839925 1 ^3B1 -124.3953903566 2 ^3B1 -124.1383689302 3 ^3B1 -124.0199606289 1 ^1B2 -124.2908808399 2 ^1B2 -124.1297660590 3 ^1B2 -123.9976839925 1 ^3B2 -124.3953903566 2 ^3B2 -124.1383689302 3 ^3B2 -124.0199606289 1 ^1A2 -124.1214853059 2 ^1A2 -124.1023117851 3 ^1A2 -124.0806156490 1 ^3A2 -124.1247043671 2 ^3A2 -124.1149222665 3 ^3A2 -124.0804387185 Total SCF energy: -124.1611546683 Total RSTAR energy: -124.5255606033 Total CC3 energy: -124.5399153366 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3329849 | 9.06098 | 73081.733 | 93.94 | | ^1A1 | 2 | 0.3598714 | 9.79260 | 78982.647 | 91.33 | | ^1A1 | 3 | 0.4508017 | 12.26694 | 98939.544 | 34.81 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2983736 | 8.11916 | 65485.443 | 98.71 | | ^3A1 | 2 | 0.3367664 | 9.16388 | 73911.682 | 98.94 | | ^3A1 | 3 | 0.3928801 | 10.69081 | 86227.223 | 96.87 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2328445 | 6.33602 | 51103.455 | 93.98 | | ^1B1 | 2 | 0.3910964 | 10.64227 | 85835.736 | 91.49 | | ^1B1 | 3 | 0.5148828 | 14.01067 | 113003.717 | 75.86 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1309495 | 3.56332 | 28740.096 | 99.38 | | ^3B1 | 2 | 0.3825447 | 10.40957 | 83958.858 | 98.49 | | ^3B1 | 3 | 0.4938074 | 13.43718 | 108378.205 | 91.87 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2328445 | 6.33602 | 51103.455 | 93.98 | | ^1B2 | 2 | 0.3910964 | 10.64227 | 85835.736 | 91.49 | | ^1B2 | 3 | 0.5148828 | 14.01067 | 113003.717 | 75.86 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1309495 | 3.56332 | 28740.096 | 99.38 | | ^3B2 | 2 | 0.3825447 | 10.40957 | 83958.858 | 98.49 | | ^3B2 | 3 | 0.4938074 | 13.43718 | 108378.205 | 91.87 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3846866 | 10.46786 | 84428.958 | 32.97 | | ^1A2 | 2 | 0.4158197 | 11.31503 | 91261.876 | 89.61 | | ^1A2 | 3 | 0.4277383 | 11.63935 | 93877.708 | 69.37 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3750940 | 10.20683 | 82323.621 | 45.15 | | ^3A2 | 2 | 0.4051148 | 11.02373 | 88912.417 | 96.63 | | ^3A2 | 3 | 0.4246392 | 11.55502 | 93197.533 | 90.73 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2069304557 2 ^1A1 -124.1800439162 3 ^1A1 -124.0891136006 1 ^3A1 -124.2415416997 2 ^3A1 -124.2031489335 3 ^3A1 -124.1470351974 1 ^1B1 -124.3070708596 2 ^1B1 -124.1488189438 3 ^1B1 -124.0250325108 1 ^3B1 -124.4089658236 2 ^3B1 -124.1573706265 3 ^3B1 -124.0461078964 1 ^1B2 -124.3070708596 2 ^1B2 -124.1488189438 3 ^1B2 -124.0250325108 1 ^3B2 -124.4089658236 2 ^3B2 -124.1573706265 3 ^3B2 -124.0461078964 1 ^1A2 -124.1552286936 2 ^1A2 -124.1240956280 3 ^1A2 -124.1121770221 1 ^3A2 -124.1648213173 2 ^3A2 -124.1348005550 3 ^3A2 -124.1152761257 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 48311.666 12160.601 Date and time (Linux) : Wed Jan 22 16:46:48 2020 Host name : nazare073.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 13 hours 25 minutes 19 seconds Total wall time used in DALTON: 3 hours 22 minutes 43 seconds Date and time (Linux) : Wed Jan 22 16:46:48 2020 Host name : nazare073.cluster