************************************************************************ *************** 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 14:33:27 2020 Host name : nazare053.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/CO/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=6.0 Atoms=1 C 0.0000000 0.0000000000 0.000 Charge=8.0 Atoms=1 O 0.00000000 0.0000000000 1.100 ******************************************************************* *********** 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: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/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 ---------------------------- 8 : 0.00000000 0.00000000 0.47151420 Isotope 1 6 : 0.00000000 0.00000000 -0.62848580 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 --------------- C 12.000000 O 15.994915 Total mass: 27.994915 amu Natural abundance: 98.663 % 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 ---------------------------------------------------------------------- C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] O 1 8.0000 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 C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.6284857982 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4715142018 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 C z 3 2 O z 6 Symmetry B1 ( 2) 3 C x 1 4 O x 4 Symmetry B2 ( 3) 5 C y 2 6 O y 5 Interatomic separations (in Angstrom): -------------------------------------- C O ------ ------ C : 0.000000 O : 0.582095 0.000000 Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 0.582095 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.323120 0.000000 1.000000 0.000000 IC 2.323120 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 217543.21 MHz ( 7.256460 cm-1) @ Nuclear repulsion energy : 43.636363636364 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 C s 1 2 C s 2 3 C s 3 4 C s 4 5 C s 5 6 C pz 8 7 C pz 11 8 C pz 14 9 C pz 17 10 C dxx 18 11 C dyy 21 12 C dzz 23 13 C dxx 24 14 C dyy 27 15 C dzz 29 16 C dxx 30 17 C dyy 33 18 C dzz 35 19 C fxxz 38 20 C fyyz 43 21 C fzzz 45 22 C fxxz 48 23 C fyyz 53 24 C fzzz 55 25 C g500 56 26 C g500 59 27 C g500 61 28 C g500 66 29 C g500 68 30 C g500 70 31 O s 71 32 O s 72 33 O s 73 34 O s 74 35 O s 75 36 O pz 78 37 O pz 81 38 O pz 84 39 O pz 87 40 O dxx 88 41 O dyy 91 42 O dzz 93 43 O dxx 94 44 O dyy 97 45 O dzz 99 46 O dxx 100 47 O dyy 103 48 O dzz 105 49 O fxxz 108 50 O fyyz 113 51 O fzzz 115 52 O fxxz 118 53 O fyyz 123 54 O fzzz 125 55 O g500 126 56 O g500 129 57 O g500 131 58 O g500 136 59 O g500 138 60 O g500 140 Symmetry B1 ( 2) 61 C px 6 62 C px 9 63 C px 12 64 C px 15 65 C dxz 20 66 C dxz 26 67 C dxz 32 68 C fxxx 36 69 C fxyy 39 70 C fxzz 41 71 C fxxx 46 72 C fxyy 49 73 C fxzz 51 74 C g500 58 75 C g500 63 76 C g500 65 77 O px 76 78 O px 79 79 O px 82 80 O px 85 81 O dxz 90 82 O dxz 96 83 O dxz 102 84 O fxxx 106 85 O fxyy 109 86 O fxzz 111 87 O fxxx 116 88 O fxyy 119 89 O fxzz 121 90 O g500 128 91 O g500 133 92 O g500 135 Symmetry B2 ( 3) 93 C py 7 94 C py 10 95 C py 13 96 C py 16 97 C dyz 22 98 C dyz 28 99 C dyz 34 100 C fxxy 37 101 C fyyy 42 102 C fyzz 44 103 C fxxy 47 104 C fyyy 52 105 C fyzz 54 106 C g500 60 107 C g500 67 108 C g500 69 109 O py 77 110 O py 80 111 O py 83 112 O py 86 113 O dyz 92 114 O dyz 98 115 O dyz 104 116 O fxxy 107 117 O fyyy 112 118 O fyzz 114 119 O fxxy 117 120 O fyyy 122 121 O fyzz 124 122 O g500 130 123 O g500 137 124 O g500 139 Symmetry A2 ( 4) 125 C dxy 19 126 C dxy 25 127 C dxy 31 128 C fxyz 40 129 C fxyz 50 130 C g500 57 131 C g500 62 132 C g500 64 133 O dxy 89 134 O dxy 95 135 O dxy 101 136 O fxyz 110 137 O fxyz 120 138 O g500 127 139 O g500 132 140 O 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 0.00119882 0.00304711 0.01016406 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.26 seconds Total CPU time used in HERMIT: 4.60 seconds Total wall time used in HERMIT: 1.18 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 -20.724711 -11.459745 -1.719391 -0.780203 -0.283664 -0.037186 Huckel EWMO eigenvalues for symmetry : 2 -0.865527 -0.157573 Huckel EWMO eigenvalues for symmetry : 3 -0.865527 -0.157573 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 14:33:28 2020 Host name : nazare053.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.16 seconds WALL time used in FORMSUP is 0.58 seconds @ 1 -108.363290761 7.88D+00 -1.08D+02 5 1 1 0 Virial theorem: -V/T = 1.923619 @ MULPOP C -1.67; O 1.67; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -109.568613663 2.39D+00 -1.21D+00 5 1 1 0 Virial theorem: -V/T = 1.867371 @ MULPOP C 0.73; O -0.73; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -109.702489488 3.35D-01 -1.34D-01 5 1 1 0 Virial theorem: -V/T = 1.897083 @ MULPOP C 0.37; O -0.37; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -109.709595559 9.24D-02 -7.11D-03 5 1 1 0 Virial theorem: -V/T = 1.895247 @ MULPOP C 0.44; O -0.44; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -109.710274214 2.26D-02 -6.79D-04 5 1 1 0 Virial theorem: -V/T = 1.895526 @ MULPOP C 0.42; O -0.42; ----------------------------------------------------------------------------- @ 6 -109.710313706 3.93D-03 -3.95D-05 5 1 1 0 Virial theorem: -V/T = 1.895532 @ MULPOP C 0.43; O -0.43; ----------------------------------------------------------------------------- @ 7 -109.710314932 6.00D-04 -1.23D-06 5 1 1 0 Virial theorem: -V/T = 1.895544 @ MULPOP C 0.43; O -0.43; ----------------------------------------------------------------------------- @ 8 -109.710314962 6.79D-05 -3.04D-08 5 1 1 0 Virial theorem: -V/T = 1.895540 @ MULPOP C 0.43; O -0.43; ----------------------------------------------------------------------------- @ 9 -109.710314963 1.21D-05 -4.87D-10 5 1 1 0 Virial theorem: -V/T = 1.895540 @ MULPOP C 0.43; O -0.43; ----------------------------------------------------------------------------- @ 10 -109.710314963 1.64D-06 -1.63D-11 5 1 1 0 Virial theorem: -V/T = 1.895540 @ MULPOP C 0.43; O -0.43; ----------------------------------------------------------------------------- @ 11 -109.710314963 2.78D-07 -2.56D-13 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -109.710314962666 2.78D-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 -20.71908920 -11.40219195 -1.60779848 -0.74639976 -0.46163672 0.18253765 0.23391471 0.39845398 0.57274287 0.71176329 0.78609441 0.81904291 1.13306665 1.35731751 1.66624223 1.74220364 1.80322312 1.96289305 2.13644142 2.23354878 2.40569667 3.03082968 3.36592971 3.66865075 4.02592940 2 B1 -1.07957197 0.19021484 0.41420657 0.62457274 0.93960992 1.05837397 1.61889368 1.87880267 2.14637653 2.29534813 2.53321512 3.28547650 3.70863083 4.20678722 4.55865177 5.21986615 5.68514513 5.83163478 6.27760531 6.40263012 8.03138992 3 B2 -1.07957197 0.19021484 0.41420657 0.62457274 0.93960992 1.05837397 1.61889368 1.87880267 2.14637653 2.29534813 2.53321512 3.28547650 3.70863083 4.20678722 4.55865177 5.21986615 5.68514513 5.83163478 6.27760531 6.40263012 8.03138992 4 A2 0.57274287 1.35731751 1.80322312 2.23354878 3.66865075 4.02592940 4.98378454 5.09523177 5.79956237 7.42879147 8.54082468 9.62152061 11.09573125 12.16275642 15.10218271 23.23328963 E(LUMO) : 0.18253765 au (symmetry 1) - E(HOMO) : -0.46163672 au (symmetry 1) ------------------------------------------ gap : 0.64417437 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.473 0.911 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -109.710314962666 @ Nuclear repulsion: 43.636363636364 @ Electronic energy: -153.346678599029 @ Final gradient norm: 0.000000278486 Date and time (Linux) : Wed Jan 22 14:33:29 2020 Host name : nazare053.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :s -0.0131 -1.0031 0.0264 0.0035 0.0037 0.0101 0.0519 2 C :s -0.0244 -0.0652 -0.9532 -0.6406 -0.5298 0.1525 0.4570 3 C :s -0.0259 -0.0266 0.1383 0.0046 -0.0051 -1.1744 -1.1308 4 C :s 0.0370 0.0887 0.4702 0.4579 -0.1635 -5.9516 13.1252 5 C :s 0.0090 0.0285 0.2715 0.2666 -0.3757 -6.3087 -4.5922 6 C :pz -0.0256 -0.1867 -0.8633 -1.0127 0.8351 -0.2020 -0.2637 7 C :pz 0.0039 0.1633 0.2417 0.2540 -0.2504 -2.5551 -3.7615 8 C :pz 0.0233 0.1221 0.3672 0.5252 -0.0409 0.3833 14.3900 9 C :pz 0.0066 0.0484 0.2154 0.2643 -0.0854 -1.3722 2.5810 10 C :dxx 0.0018 0.0084 0.0063 0.0129 -0.0101 -0.0293 -0.0490 11 C :dyy 0.0018 0.0084 0.0063 0.0129 -0.0101 -0.0293 -0.0490 12 C :dzz -0.0010 0.0023 -0.0155 -0.0128 0.0017 -0.0596 -0.0400 13 C :dxx -0.0075 -0.0456 -0.0414 -0.0990 0.0688 0.6805 0.6016 14 C :dyy -0.0075 -0.0456 -0.0414 -0.0990 0.0688 0.6805 0.6016 15 C :dzz -0.0037 -0.0011 0.0387 0.0087 -0.0019 -0.1338 0.5079 16 C :dxx -0.0002 -0.0006 -0.0023 0.0183 0.0447 1.0526 2.8210 17 C :dyy -0.0002 -0.0006 -0.0023 0.0183 0.0447 1.0526 2.8210 18 C :dzz 0.0003 0.0017 -0.0026 0.0246 0.0623 0.7047 4.0462 19 C :fxxz -0.0009 -0.0103 -0.0104 -0.0160 0.0090 0.0549 -0.0001 20 C :fyyz -0.0009 -0.0103 -0.0104 -0.0160 0.0090 0.0549 -0.0001 21 C :fzzz -0.0012 -0.0085 -0.0078 -0.0124 0.0069 0.0295 0.0318 22 C :fxxz -0.0014 -0.0072 -0.0043 -0.0269 -0.0104 -0.2730 -1.1653 23 C :fyyz -0.0014 -0.0072 -0.0043 -0.0269 -0.0104 -0.2730 -1.1653 24 C :fzzz -0.0010 -0.0025 0.0022 -0.0145 -0.0165 -0.3452 -1.0253 25 C :g500 0.0006 0.0031 0.0028 0.0060 -0.0042 -0.0286 -0.0310 26 C :g500 0.0011 0.0063 0.0055 0.0120 -0.0084 -0.0573 -0.0619 27 C :g500 0.0006 0.0034 -0.0023 0.0021 -0.0028 -0.0188 -0.0403 28 C :g500 0.0006 0.0031 0.0028 0.0060 -0.0042 -0.0286 -0.0310 29 C :g500 0.0006 0.0034 -0.0023 0.0021 -0.0028 -0.0188 -0.0403 31 O :s -1.0018 0.0249 0.0117 -0.0023 0.0005 0.0409 -0.0066 32 O :s -0.0232 -0.0563 -1.0237 0.0825 0.3136 0.2920 -0.1510 33 O :s 0.0048 -0.0032 0.0259 0.0307 0.0058 0.3539 0.2217 34 O :s 0.0163 0.0000 0.1345 0.3176 0.1193 5.2858 3.9193 35 O :s -0.0061 -0.0444 0.1808 -0.1736 -0.1499 3.7231 -27.8585 36 O :pz 0.0413 0.0629 0.4059 1.1425 -0.0731 0.2212 -0.0407 37 O :pz -0.0205 0.0486 0.0354 0.0948 -0.0456 0.0617 0.2883 38 O :pz -0.0272 -0.2136 -0.3209 -0.6990 0.1438 -3.7836 -4.0614 39 O :pz -0.0087 -0.0111 -0.0981 -0.0697 0.1004 0.1429 3.7703 40 O :dxx 0.0023 0.0011 -0.0017 0.0032 -0.0015 -0.0117 -0.0001 41 O :dyy 0.0023 0.0011 -0.0017 0.0032 -0.0015 -0.0117 -0.0001 42 O :dzz -0.0034 -0.0055 -0.0026 -0.0062 0.0062 -0.0242 0.0058 43 O :dxx 0.0002 0.0065 0.0064 0.0170 -0.0081 -0.0247 0.0072 44 O :dyy 0.0002 0.0065 0.0064 0.0170 -0.0081 -0.0247 0.0072 45 O :dzz 0.0141 -0.0073 -0.0270 -0.0176 0.0196 0.2727 0.2031 46 O :dxx 0.0009 0.0147 0.0069 0.0576 -0.0082 0.0651 0.6744 47 O :dyy 0.0009 0.0147 0.0069 0.0576 -0.0082 0.0651 0.6744 48 O :dzz 0.0021 0.0272 0.0191 0.0962 -0.0105 0.2403 1.1919 49 O :fxxz -0.0002 -0.0021 0.0011 -0.0023 0.0027 0.0108 0.0040 50 O :fyyz -0.0002 -0.0021 0.0011 -0.0023 0.0027 0.0108 0.0040 52 O :fxxz -0.0001 0.0189 0.0207 0.0472 -0.0090 0.2432 0.2765 53 O :fyyz -0.0001 0.0189 0.0207 0.0472 -0.0090 0.2432 0.2765 54 O :fzzz -0.0003 0.0185 0.0220 0.0485 -0.0128 0.2072 0.2113 57 O :g500 -0.0006 0.0011 0.0016 0.0036 -0.0013 -0.0170 0.0066 59 O :g500 -0.0006 0.0011 0.0016 0.0036 -0.0013 -0.0170 0.0066 60 O :g500 -0.0011 0.0005 0.0016 0.0017 -0.0003 -0.0113 0.0072 Orbital 8 9 10 11 12 13 14 1 C :s -0.0099 0.0000 -0.0033 0.0973 0.0077 0.0216 0.0000 2 C :s -0.1895 0.0000 0.1994 -0.0277 -0.1191 -0.1280 0.0000 3 C :s -3.4373 0.0000 1.0857 -3.5495 -0.2761 7.3047 0.0000 4 C :s -29.9257 0.0000 12.1612 16.4624 1.6409 56.7171 -0.0000 5 C :s 2.7534 -0.0000 8.0033 -5.9819 -2.1406 -0.5459 0.0000 6 C :pz -0.2488 0.0000 -0.2158 0.5051 0.1257 -0.7252 0.0000 7 C :pz 2.7376 -0.0000 8.2576 -9.8348 2.0636 -3.0713 -0.0000 8 C :pz -18.8537 0.0000 -3.0631 29.3171 3.7516 41.9799 -0.0000 9 C :pz 0.8170 -0.0000 2.2949 2.4017 0.1258 0.5801 -0.0000 10 C :dxx 0.0151 0.1902 0.0639 -0.1157 -0.0167 0.0167 0.0800 11 C :dyy 0.0151 -0.1902 0.0639 -0.1157 -0.0167 0.0167 -0.0800 12 C :dzz -0.0959 0.0000 0.0530 -0.1288 -0.1114 0.1172 0.0000 13 C :dxx -0.2259 -0.9047 -1.8519 1.6434 -0.0461 -0.1896 0.2875 14 C :dyy -0.2259 0.9047 -1.8519 1.6434 -0.0461 -0.1896 -0.2875 15 C :dzz 0.9944 -0.0000 2.0366 0.9709 2.0189 -0.8866 -0.0000 16 C :dxx -2.6298 0.6876 -3.2771 5.7320 -1.4552 2.8576 0.6460 17 C :dyy -2.6298 -0.6876 -3.2771 5.7320 -1.4552 2.8576 -0.6460 18 C :dzz -3.3982 -0.0000 -0.6709 7.6883 1.6728 5.8857 -0.0000 19 C :fxxz 0.0155 0.0060 -0.1499 0.0474 -0.0036 -0.0820 0.1064 20 C :fyyz 0.0155 -0.0060 -0.1499 0.0474 -0.0036 -0.0820 -0.1064 21 C :fzzz 0.0831 -0.0000 -0.0070 0.0915 0.0615 -0.1795 -0.0000 22 C :fxxz 1.2450 0.0825 1.0860 -2.6155 0.3041 -2.3974 0.4086 23 C :fyyz 1.2450 -0.0825 1.0860 -2.6155 0.3041 -2.3974 -0.4086 24 C :fzzz 1.3727 -0.0000 1.5978 -2.4023 0.6769 -2.4629 -0.0000 25 C :g500 0.0057 0.0892 0.0712 -0.0813 -0.0015 0.0179 0.0155 26 C :g500 0.0113 -0.0000 0.1424 -0.1626 -0.0029 0.0358 -0.0000 27 C :g500 -0.1098 0.0988 -0.0708 -0.0956 -0.1188 0.1800 0.0823 28 C :g500 0.0057 -0.0892 0.0712 -0.0813 -0.0015 0.0179 -0.0155 29 C :g500 -0.1098 -0.0988 -0.0708 -0.0956 -0.1188 0.1800 -0.0823 30 C :g500 -0.0898 0.0000 -0.1047 0.0169 -0.0923 0.1176 0.0000 31 O :s -0.0257 0.0000 -0.0481 -0.0216 0.1238 0.0603 -0.0000 32 O :s -0.1338 0.0000 0.0987 0.1192 0.2988 0.1134 -0.0000 33 O :s -0.2828 -0.0000 -2.3493 1.1735 -2.6936 -0.6020 0.0000 34 O :s 4.0544 -0.0000 -17.0021 13.4099 -12.2107 -17.4246 0.0000 35 O :s 32.8438 -0.0000 4.7108 -55.6428 19.0147 -51.6490 0.0000 36 O :pz 0.2560 0.0000 0.0973 0.0638 -0.2029 0.4574 0.0000 37 O :pz 0.7003 -0.0000 0.4771 0.4815 0.3903 -1.2523 -0.0000 38 O :pz -5.9869 0.0000 5.3968 -10.4223 -1.5419 13.5554 0.0000 39 O :pz -9.3732 0.0000 -4.8596 6.8689 -5.3912 9.2936 -0.0000 40 O :dxx 0.0129 0.0001 0.0151 0.0047 -0.0512 -0.0273 -0.0418 41 O :dyy 0.0129 -0.0001 0.0151 0.0047 -0.0512 -0.0273 0.0418 42 O :dzz 0.0048 -0.0000 0.0389 0.0189 -0.0462 -0.0266 0.0000 43 O :dxx 0.0215 0.0145 0.0084 0.0200 -0.1621 -0.0650 -0.0137 44 O :dyy 0.0215 -0.0145 0.0084 0.0200 -0.1621 -0.0650 0.0137 45 O :dzz 0.1054 -0.0000 -0.6728 0.6610 -0.1338 -0.4692 0.0000 46 O :dxx 0.0792 -0.1181 -1.2807 1.9886 -2.9724 -1.4494 -1.3385 47 O :dyy 0.0792 0.1181 -1.2807 1.9886 -2.9724 -1.4494 1.3385 48 O :dzz 1.1090 -0.0000 -0.5883 3.2627 -1.9740 -3.0181 -0.0000 49 O :fxxz 0.0161 -0.0024 -0.0175 0.0164 0.0141 -0.0415 0.0126 50 O :fyyz 0.0161 0.0024 -0.0175 0.0164 0.0141 -0.0415 -0.0126 51 O :fzzz -0.0039 -0.0000 0.0044 -0.0159 -0.0034 0.0104 0.0000 52 O :fxxz 0.2278 0.0299 -0.4223 0.6711 0.0821 -0.5657 0.2705 53 O :fyyz 0.2278 -0.0299 -0.4223 0.6711 0.0821 -0.5657 -0.2705 54 O :fzzz 0.1953 -0.0000 -0.3894 0.4974 0.0129 -0.5342 -0.0000 55 O :g500 0.0052 -0.0021 0.0015 -0.0004 -0.0175 -0.0144 -0.0131 56 O :g500 0.0104 0.0000 0.0031 -0.0008 -0.0351 -0.0288 -0.0000 57 O :g500 0.0029 -0.0027 0.0291 0.0098 -0.0400 -0.0065 -0.0406 58 O :g500 0.0052 0.0021 0.0015 -0.0004 -0.0175 -0.0144 0.0131 59 O :g500 0.0029 0.0027 0.0291 0.0098 -0.0400 -0.0065 0.0406 60 O :g500 0.0060 -0.0000 0.0268 0.0114 -0.0132 -0.0085 -0.0000 Orbital 15 2 C :s 0.1606 3 C :s 3.6342 4 C :s -23.5315 5 C :s -5.8189 6 C :pz 0.0723 7 C :pz -16.4755 8 C :pz 12.0046 9 C :pz -1.3483 10 C :dxx -0.1873 11 C :dyy -0.1873 12 C :dzz 0.4050 13 C :dxx 3.3827 14 C :dyy 3.3827 15 C :dzz -6.8528 16 C :dxx 4.5910 17 C :dyy 4.5910 18 C :dzz 1.6171 19 C :fxxz 0.1449 20 C :fyyz 0.1449 21 C :fzzz -0.1299 22 C :fxxz -3.1114 23 C :fyyz -3.1114 24 C :fzzz -4.1213 25 C :g500 -0.1290 26 C :g500 -0.2580 27 C :g500 0.3653 28 C :g500 -0.1290 29 C :g500 0.3653 30 C :g500 0.4400 31 O :s 0.0298 32 O :s 0.3638 33 O :s 5.2117 34 O :s 33.4609 35 O :s -23.3717 36 O :pz -0.0205 37 O :pz -0.7274 38 O :pz -5.6818 39 O :pz 7.4024 42 O :dzz -0.0254 43 O :dxx 0.1355 44 O :dyy 0.1355 45 O :dzz 0.7801 46 O :dxx 4.2266 47 O :dyy 4.2266 48 O :dzz 0.3694 51 O :fzzz 0.0161 52 O :fxxz 0.7097 53 O :fyyz 0.7097 54 O :fzzz 0.8525 60 O :g500 -0.0176 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px 0.9458 -0.1250 -0.3060 0.1747 0.4652 1.1194 0.2504 2 C :px -0.2680 1.3856 0.5699 -2.8423 1.0118 2.8395 -8.1885 3 C :px -0.2891 -1.9642 -6.2233 1.1741 -13.5709 -9.0534 4.8098 4 C :px -0.2329 2.0828 -0.8521 -2.5947 -0.8197 0.2625 -1.9383 5 C :dxz 0.0533 0.0347 0.0393 -0.1976 -0.3497 0.2707 -0.2312 6 C :dxz -0.1465 0.4336 -0.5078 -0.9655 0.2539 -0.3809 -2.6500 7 C :dxz 0.0149 0.4527 -0.6998 -2.0467 -3.5898 0.6190 -1.6549 8 C :fxxx 0.0064 -0.0007 0.0227 0.0182 0.0893 0.0109 0.0367 9 C :fxyy 0.0064 -0.0007 0.0227 0.0182 0.0893 0.0109 0.0367 10 C :fxzz 0.0106 0.0322 0.0235 -0.0731 -0.0276 0.1150 -0.0879 11 C :fxxx -0.0097 0.3219 0.4591 -0.4781 1.0255 1.0257 -1.4550 12 C :fxyy -0.0097 0.3219 0.4591 -0.4781 1.0255 1.0257 -1.4550 13 C :fxzz -0.0172 0.4076 0.3952 -0.7648 0.5626 1.2218 -1.6473 14 C :g500 0.0138 -0.0122 0.0209 0.0002 -0.0883 0.0557 0.0462 15 C :g500 0.0138 -0.0122 0.0209 0.0002 -0.0883 0.0557 0.0462 16 C :g500 0.0139 -0.0049 0.0245 -0.0204 -0.1486 0.1001 0.0726 17 O :px 0.9238 -0.2239 0.0203 -0.4928 0.3970 -0.3805 0.5163 18 O :px -0.0204 -0.0127 0.2528 0.0125 -0.9122 0.7612 0.4152 19 O :px -0.0427 -1.2714 0.0226 3.7858 7.4290 -5.0489 6.5276 20 O :px -0.1652 -1.1034 3.8036 4.3392 4.6589 1.3011 3.7952 21 O :dxz -0.0173 0.0061 -0.0060 -0.0122 0.0286 -0.0593 -0.0838 22 O :dxz -0.0725 0.1348 0.0656 -0.2818 -0.4822 0.4182 -0.5044 23 O :dxz -0.0485 0.4167 -0.5398 -1.3120 -0.5232 -0.3708 -4.4126 24 O :fxxx -0.0008 0.0016 0.0052 -0.0032 -0.0190 0.0155 -0.0016 25 O :fxyy -0.0008 0.0016 0.0052 -0.0032 -0.0190 0.0155 -0.0016 26 O :fxzz 0.0106 -0.0134 0.0010 0.0267 0.0232 -0.0187 0.0687 27 O :fxxx 0.0004 0.0426 0.0955 -0.1261 -0.5182 0.4278 -0.0767 28 O :fxyy 0.0004 0.0426 0.0955 -0.1261 -0.5182 0.4278 -0.0767 29 O :fxzz 0.0096 -0.0211 0.1605 0.0504 -0.5242 0.4717 0.5851 30 O :g500 0.0036 -0.0010 -0.0096 -0.0037 0.0241 -0.0287 -0.0263 31 O :g500 0.0036 -0.0010 -0.0096 -0.0037 0.0241 -0.0287 -0.0263 32 O :g500 -0.0003 0.0064 -0.0124 -0.0213 0.0129 -0.0219 -0.0881 Orbital 8 9 10 11 1 C :px -0.0000 0.5444 0.6838 0.8921 2 C :px 0.0000 -0.9761 -1.6486 -7.3043 3 C :px 0.0000 -0.7649 15.7659 0.8126 4 C :px 0.0000 -0.8142 -0.1482 -0.6846 5 C :dxz -0.0000 -0.2520 0.9333 -1.3367 6 C :dxz 0.0000 -0.8222 -4.5130 1.2621 7 C :dxz 0.0000 -2.2533 2.0517 -1.7075 8 C :fxxx -0.0183 -0.0013 -0.1562 0.1739 9 C :fxyy 0.0550 -0.0013 -0.1562 0.1739 10 C :fxzz 0.0000 -0.2391 -0.1936 -0.2042 11 C :fxxx 0.2294 -0.1023 -1.7632 -1.1086 12 C :fxyy -0.6883 -0.1023 -1.7632 -1.1086 13 C :fxzz 0.0000 -1.9532 -1.8358 -0.5844 14 C :g500 0.0169 -0.0098 0.4041 -0.3124 15 C :g500 -0.0507 -0.0098 0.4041 -0.3124 16 C :g500 -0.0000 -0.2123 0.3732 -0.3291 17 O :px -0.0000 -0.4489 0.1617 -0.3622 18 O :px 0.0000 -0.2273 1.2317 -4.1235 19 O :px -0.0000 8.2317 -5.2210 22.9204 20 O :px -0.0000 1.6044 -3.1703 1.1673 21 O :dxz -0.0000 0.0468 -0.0087 0.0581 22 O :dxz 0.0000 -0.7456 0.0442 -1.6415 23 O :dxz 0.0000 0.8744 1.4932 -3.8094 24 O :fxxx 0.0035 -0.0171 0.0208 -0.0652 25 O :fxyy -0.0104 -0.0171 0.0208 -0.0652 26 O :fxzz 0.0000 0.0241 -0.0177 0.0966 27 O :fxxx -0.0298 -0.3959 0.5329 -2.0331 28 O :fxyy 0.0894 -0.3959 0.5329 -2.0331 29 O :fxzz 0.0000 -0.7732 0.3439 -1.4737 30 O :g500 0.0032 0.0388 -0.0110 0.0618 31 O :g500 -0.0096 0.0388 -0.0110 0.0618 32 O :g500 -0.0000 0.0589 0.0422 -0.0228 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py 0.9458 -0.1250 -0.3060 0.1747 0.4652 1.1194 0.2504 2 C :py -0.2680 1.3856 0.5699 -2.8423 1.0118 2.8395 -8.1885 3 C :py -0.2891 -1.9642 -6.2233 1.1741 -13.5709 -9.0534 4.8098 4 C :py -0.2329 2.0828 -0.8521 -2.5947 -0.8197 0.2625 -1.9383 5 C :dyz 0.0533 0.0347 0.0393 -0.1976 -0.3497 0.2707 -0.2312 6 C :dyz -0.1465 0.4336 -0.5078 -0.9655 0.2539 -0.3809 -2.6500 7 C :dyz 0.0149 0.4527 -0.6998 -2.0467 -3.5898 0.6190 -1.6549 8 C :fxxy 0.0064 -0.0007 0.0227 0.0182 0.0893 0.0109 0.0367 9 C :fyyy 0.0064 -0.0007 0.0227 0.0182 0.0893 0.0109 0.0367 10 C :fyzz 0.0106 0.0322 0.0235 -0.0731 -0.0276 0.1150 -0.0879 11 C :fxxy -0.0097 0.3219 0.4591 -0.4781 1.0255 1.0257 -1.4550 12 C :fyyy -0.0097 0.3219 0.4591 -0.4781 1.0255 1.0257 -1.4550 13 C :fyzz -0.0172 0.4076 0.3952 -0.7648 0.5626 1.2218 -1.6473 14 C :g500 0.0138 -0.0122 0.0209 0.0002 -0.0883 0.0557 0.0462 15 C :g500 0.0138 -0.0122 0.0209 0.0002 -0.0883 0.0557 0.0462 16 C :g500 0.0139 -0.0049 0.0245 -0.0204 -0.1486 0.1001 0.0726 17 O :py 0.9238 -0.2239 0.0203 -0.4928 0.3970 -0.3805 0.5163 18 O :py -0.0204 -0.0127 0.2528 0.0125 -0.9122 0.7612 0.4152 19 O :py -0.0427 -1.2714 0.0226 3.7858 7.4290 -5.0489 6.5276 20 O :py -0.1652 -1.1034 3.8036 4.3392 4.6589 1.3011 3.7952 21 O :dyz -0.0173 0.0061 -0.0060 -0.0122 0.0286 -0.0593 -0.0838 22 O :dyz -0.0725 0.1348 0.0656 -0.2818 -0.4822 0.4182 -0.5044 23 O :dyz -0.0485 0.4167 -0.5398 -1.3120 -0.5232 -0.3708 -4.4126 24 O :fxxy -0.0008 0.0016 0.0052 -0.0032 -0.0190 0.0155 -0.0016 25 O :fyyy -0.0008 0.0016 0.0052 -0.0032 -0.0190 0.0155 -0.0016 26 O :fyzz 0.0106 -0.0134 0.0010 0.0267 0.0232 -0.0187 0.0687 27 O :fxxy 0.0004 0.0426 0.0955 -0.1261 -0.5182 0.4278 -0.0767 28 O :fyyy 0.0004 0.0426 0.0955 -0.1261 -0.5182 0.4278 -0.0767 29 O :fyzz 0.0096 -0.0211 0.1605 0.0504 -0.5242 0.4717 0.5851 30 O :g500 0.0036 -0.0010 -0.0096 -0.0037 0.0241 -0.0287 -0.0263 31 O :g500 0.0036 -0.0010 -0.0096 -0.0037 0.0241 -0.0287 -0.0263 32 O :g500 -0.0003 0.0064 -0.0124 -0.0213 0.0129 -0.0219 -0.0881 Orbital 8 9 10 11 1 C :py -0.0000 0.5444 0.6838 0.8921 2 C :py -0.0000 -0.9761 -1.6486 -7.3043 3 C :py 0.0000 -0.7649 15.7659 0.8126 4 C :py 0.0000 -0.8142 -0.1482 -0.6846 5 C :dyz 0.0000 -0.2520 0.9333 -1.3367 6 C :dyz -0.0000 -0.8222 -4.5130 1.2621 7 C :dyz 0.0000 -2.2533 2.0517 -1.7075 8 C :fxxy 0.0550 -0.0013 -0.1562 0.1739 9 C :fyyy -0.0183 -0.0013 -0.1562 0.1739 10 C :fyzz 0.0000 -0.2391 -0.1936 -0.2042 11 C :fxxy -0.6883 -0.1023 -1.7632 -1.1086 12 C :fyyy 0.2294 -0.1023 -1.7632 -1.1086 13 C :fyzz 0.0000 -1.9532 -1.8358 -0.5844 14 C :g500 -0.0507 -0.0098 0.4041 -0.3124 15 C :g500 0.0169 -0.0098 0.4041 -0.3124 16 C :g500 0.0000 -0.2123 0.3732 -0.3291 17 O :py -0.0000 -0.4489 0.1617 -0.3622 18 O :py 0.0000 -0.2273 1.2317 -4.1235 19 O :py -0.0000 8.2317 -5.2210 22.9204 20 O :py -0.0000 1.6044 -3.1703 1.1673 21 O :dyz -0.0000 0.0468 -0.0087 0.0581 22 O :dyz 0.0000 -0.7456 0.0442 -1.6415 23 O :dyz -0.0000 0.8744 1.4932 -3.8094 24 O :fxxy -0.0104 -0.0171 0.0208 -0.0652 25 O :fyyy 0.0035 -0.0171 0.0208 -0.0652 26 O :fyzz 0.0000 0.0241 -0.0177 0.0966 27 O :fxxy 0.0894 -0.3959 0.5329 -2.0331 28 O :fyyy -0.0298 -0.3959 0.5329 -2.0331 29 O :fyzz 0.0000 -0.7732 0.3439 -1.4737 30 O :g500 -0.0096 0.0388 -0.0110 0.0618 31 O :g500 0.0032 0.0388 -0.0110 0.0618 32 O :g500 -0.0000 0.0589 0.0422 -0.0228 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy 0.3804 0.1601 1.0835 0.4098 -2.3264 -1.1732 -1.1793 2 C :dxy -1.8094 0.5751 -7.5148 -5.6006 9.9312 9.8075 1.7628 3 C :dxy 1.3751 1.2920 0.7276 -0.8108 -1.0092 0.1066 -0.6851 4 C :fxyz 0.0119 0.2127 -0.1918 -0.3499 -0.2239 0.7478 -0.1952 5 C :fxyz 0.1651 0.8172 -0.0643 -2.7853 0.1812 1.2934 -1.4870 6 C :g500 0.1784 0.0310 0.6048 0.3218 -1.0679 -0.7814 -0.4710 7 C :g500 0.1784 0.0310 0.6048 0.3218 -1.0679 -0.7814 -0.4710 8 C :g500 0.1976 0.1646 0.5496 0.0105 -1.1466 -0.4566 -0.6682 9 O :dxy 0.0001 -0.0835 0.0260 0.0309 -0.0080 -0.0715 0.1748 10 O :dxy 0.0290 -0.0274 -0.0016 0.2864 -0.3737 -0.1087 0.5458 11 O :dxy -0.2361 -2.6770 1.1538 3.9057 0.4226 -3.1071 2.0676 12 O :fxyz -0.0048 0.0251 -0.0311 -0.0397 0.0246 0.0875 0.0080 13 O :fxyz 0.0598 0.5410 -0.2663 -0.9549 -0.6125 2.0292 -1.8595 14 O :g500 -0.0042 -0.0262 0.0066 0.0446 0.0008 -0.0281 0.1236 15 O :g500 -0.0042 -0.0262 0.0066 0.0446 0.0008 -0.0281 0.1236 16 O :g500 -0.0055 -0.0813 0.0555 0.1181 0.0427 -0.2122 0.1820 Orbital 8 9 10 1 C :dxy 0.0000 0.0946 -0.6701 2 C :dxy 0.0000 -2.0157 8.6977 3 C :dxy 0.0000 -0.2778 -0.4490 4 C :fxyz 0.0000 -0.1804 -0.4588 5 C :fxyz 0.0000 -1.2431 0.2530 6 C :g500 -0.2907 0.2414 -1.0212 7 C :g500 0.2907 0.2414 -1.0212 8 C :g500 0.0000 -0.9877 -1.0632 9 O :dxy -0.0000 0.0745 0.0932 10 O :dxy 0.0000 0.8903 0.0366 11 O :dxy -0.0000 1.2571 -0.3099 12 O :fxyz 0.0000 -0.1651 -0.0806 13 O :fxyz 0.0000 -0.0281 -0.0420 14 O :g500 0.0059 0.0669 0.0238 15 O :g500 -0.0059 0.0669 0.0238 16 O :g500 -0.0000 0.0813 0.1081 Total CPU time used in SIRIUS : 2.57 seconds Total wall time used in SIRIUS : 0.94 seconds Date and time (Linux) : Wed Jan 22 14:33:29 2020 Host name : nazare053.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.7191 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.4022 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 : -110.0420981902912985 Iter. 1: Coupled cluster CC2 energy : -110.0420886719161047 Iter. 2: Coupled cluster CC2 energy : -110.0431825738632057 Iter. 3: Coupled cluster CC2 energy : -110.0432751365446506 Iter. 4: Coupled cluster CC2 energy : -110.0432404534400490 Iter. 5: Coupled cluster CC2 energy : -110.0432397181164390 Iter. 6: Coupled cluster CC2 energy : -110.0432413061832335 Iter. 7: Coupled cluster CC2 energy : -110.0432412991935394 CC2 energy converged to within 0.10D-07 is -110.043241299194 Final 2-norm of the CC vector function: 7.95419068D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -109.7103149627 Total MP2 energy: -110.0420981903 Total CC2 energy: -110.0432412992 +--------------------------------------------+ ! 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 0.4070312807 11.0758845651 2 0.4626661541 12.5897864811 3 0.5865873296 15.9618531987 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.636210018474472 @@ 1 2 -109.580575145058958 @@ 1 3 -109.456653969583016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1378 % Double Excitation Contribution : 2.8622 % ||T1||/||T2|| : 5.8257 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 | | 0.978824 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | 0.036675 | | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.062097 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.070698 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.036560 | | 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | 0.043998 | | 2 1 2 1 | 5 1 1 3 | 170 111 | 14476 | 0.034143 | | 3 1 3 1 | 5 1 1 3 | 201 111 | 20211 | 0.034143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197117 Printed all double excitations greater than 0.033836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4778 % Double Excitation Contribution : 2.5222 % ||T1||/||T2|| : 6.2167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.971829 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.050509 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.088200 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.047485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197462 Printed all double excitations greater than 0.031763 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7832 % Double Excitation Contribution : 4.2168 % ||T1||/||T2|| : 4.7660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 56 | | -0.958742 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 56 56 | 1596 | -0.070486 | | 1 1 1 1 | 3 1 2 2 | 58 56 | 1709 | -0.046782 | | 1 1 1 1 | 2 1 3 2 | 112 56 | 6272 | 0.049676 | | 2 1 2 1 | 3 1 1 2 | 168 56 | 14084 | 0.049354 | | 3 1 3 1 | 3 1 1 2 | 199 56 | 19757 | 0.049354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.195738 Printed all double excitations greater than 0.041070 -------------------------- 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 0.3776291207 10.2758110931 2 0.4289644115 11.6727154143 3 0.5559969798 15.1294474366 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.665612178462055 @@ 1 2 -109.614276887670698 @@ 1 3 -109.487244319405107 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4445 % Double Excitation Contribution (+/-): 0.1316 % / 0.4240 % ||T1||/||T2|| : 13.3795 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 | | 0.867953 | | 1 1 | 2 3 | 112 | | 0.455475 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.021304 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.014960 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.021147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.199444 Printed all double excitations greater than 0.014907 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2835 % Double Excitation Contribution (+/-): 0.1440 % / 0.5725 % ||T1||/||T2|| : 11.7711 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 | | -0.458769 | | 1 1 | 2 3 | 112 | | 0.855069 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.041446 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.023850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.199282 Printed all double excitations greater than 0.016930 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8039 % Double Excitation Contribution (+/-): 0.3967 % / 0.7994 % ||T1||/||T2|| : 9.0889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 56 | | -0.938110 | | 1 1 | 3 3 | 113 | | -0.208367 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 168 56 | (-) 14084 | 0.023208 | | 3 1 3 1 | 3 1 1 2 | 199 56 | (-) 19757 | 0.023208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.198800 Printed all double excitations greater than 0.021873 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3971060947 10.8058065153 2 0.5850000749 15.9186618017 3 0.5991394294 16.3034132081 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.646135204483329 @@ 2 2 -109.458241224268178 @@ 2 3 -109.444101869816237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7054 % Double Excitation Contribution : 3.2946 % ||T1||/||T2|| : 5.4178 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 | | 0.976317 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.076997 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.090816 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.041629 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.058511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196678 Printed all double excitations greater than 0.036302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4610 % Double Excitation Contribution : 2.5390 % ||T1||/||T2|| : 6.1956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 64 | | 0.959400 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.040120 | | 2 1 1 1 | 8 34 2 2 | 39 89 | 14471 | 0.032439 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.041882 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.054180 | | 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | 0.038079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.197445 Printed all double excitations greater than 0.031868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5553 % Double Excitation Contribution : 4.4447 % ||T1||/||T2|| : 4.6367 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 | | 0.946768 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | 0.070065 | | 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.052813 | | 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.050469 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.044744 | | 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.054597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.195505 Printed all double excitations greater than 0.042165 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3701018096 10.0709825383 2 0.5262913075 14.3211149749 3 0.5947726313 16.1845865876 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.673139489576300 @@ 2 2 -109.516949991686289 @@ 2 3 -109.448468667903583 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4146 % Double Excitation Contribution (+/-): 0.1113 % / 0.4742 % ||T1||/||T2|| : 13.0313 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 | | 0.949575 | | 2 1 | 3 3 | 65 | | 0.232419 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.020813 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.031201 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.021741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199414 Printed all double excitations greater than 0.015303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3499 % Double Excitation Contribution (+/-): 0.1403 % / 0.5098 % ||T1||/||T2|| : 12.3626 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 | | 0.247973 | | 2 1 | 2 3 | 64 | | 0.892845 | | 2 1 | 3 3 | 65 | | -0.313166 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.024490 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.023805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199349 Printed all double excitations greater than 0.016125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4365 % Double Excitation Contribution (+/-): 0.4673 % / 1.0962 % ||T1||/||T2|| : 7.9348 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 | | 0.966336 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | -0.032770 | | 2 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.026826 | | 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.025566 | | 4 1 3 1 | 5 44 1 1 | 153 44 | (-) 7205 | 0.027162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.198430 Printed all double excitations greater than 0.025008 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3971060947 10.8058065153 2 0.5850000749 15.9186618016 3 0.5991394294 16.3034132081 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.646135204483329 @@ 3 2 -109.458241224268548 @@ 3 3 -109.444101869816208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7054 % Double Excitation Contribution : 3.2946 % ||T1||/||T2|| : 5.4178 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 | | 0.976317 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.076997 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.090816 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.041629 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.058511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196678 Printed all double excitations greater than 0.036302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4610 % Double Excitation Contribution : 2.5390 % ||T1||/||T2|| : 6.1956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 64 | | 0.959400 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.040120 | | 3 1 1 1 | 8 34 3 2 | 70 89 | 14502 | 0.032439 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.041882 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.054180 | | 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | 0.038079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.197445 Printed all double excitations greater than 0.031868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5553 % Double Excitation Contribution : 4.4447 % ||T1||/||T2|| : 4.6367 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 | | 0.946768 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | 0.070065 | | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.044744 | | 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.054597 | | 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.050469 | | 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | -0.052813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.195505 Printed all double excitations greater than 0.042165 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3701018096 10.0709825383 2 0.5262913075 14.3211149749 3 0.5947726313 16.1845865876 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.673139489576315 @@ 3 2 -109.516949991686445 @@ 3 3 -109.448468667903541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4146 % Double Excitation Contribution (+/-): 0.1113 % / 0.4742 % ||T1||/||T2|| : 13.0313 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 | | 0.949575 | | 3 1 | 3 3 | 65 | | 0.232419 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.020813 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.031201 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.021741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199414 Printed all double excitations greater than 0.015303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3499 % Double Excitation Contribution (+/-): 0.1403 % / 0.5098 % ||T1||/||T2|| : 12.3626 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 | | 0.247973 | | 3 1 | 2 3 | 64 | | 0.892845 | | 3 1 | 3 3 | 65 | | -0.313166 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.024490 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.023805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199349 Printed all double excitations greater than 0.016125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4365 % Double Excitation Contribution (+/-): 0.4673 % / 1.0962 % ||T1||/||T2|| : 7.9348 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 | | 0.966336 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | -0.032770 | | 3 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.027162 | | 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.025566 | | 1 1 3 1 | 44 44 1 1 | 153 44 | (-) 7205 | 0.026826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.198430 Printed all double excitations greater than 0.025008 ******************************************************************************* -------------------------- 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. 49 Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6998102978 19.0428068883 2 0.9044920680 24.6124811769 3 0.9387056728 25.5434807233 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -109.343431001366795 @@ 4 2 -109.138749231205978 @@ 4 3 -109.104535626369142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.0428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9525 % Double Excitation Contribution : 3.0475 % ||T1||/||T2|| : 5.6404 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 | | 0.981834 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.049026 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.059672 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.059737 | | 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.047482 | | 4 1 1 1 | 10 13 1 2 | 10 68 | 34276 | 0.047870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.196929 Printed all double excitations greater than 0.034914 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7096 % Double Excitation Contribution : 4.2904 % ||T1||/||T2|| : 4.7231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.969049 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 10 34 1 1 | 58 34 | 30584 | 0.063318 | | 3 1 2 1 | 12 35 1 1 | 60 35 | 30696 | -0.053470 | | 2 1 3 1 | 12 35 1 1 | 91 35 | 30727 | -0.053470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.195663 Printed all double excitations greater than 0.041426 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7453 % Double Excitation Contribution : 4.2547 % ||T1||/||T2|| : 4.7438 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 | | 0.676099 | | 3 2 | 1 1 | 49 | | 0.676099 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.045490 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.045490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.195699 Printed all double excitations greater than 0.041254 ******************************************************************************* -------------------------- 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. 49 Start vector guessed from diagonal ... selected element no. 80 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6831835384 18.5903697492 2 0.9032939489 24.5798786988 3 0.9326475197 25.3786299918 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -109.360057760799549 @@ 4 2 -109.139947350264578 @@ 4 3 -109.110593779465447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4205 % Double Excitation Contribution (+/-): 0.1098 % / 0.4697 % ||T1||/||T2|| : 13.0983 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 | | 0.991199 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.021696 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.027421 | | 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.019035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199420 Printed all double excitations greater than 0.015225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5243 % Double Excitation Contribution (+/-): 0.4186 % / 1.0571 % ||T1||/||T2|| : 8.1710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.981532 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 10 34 1 1 | 58 34 | (-) 30584 | -0.030172 | | 3 1 2 1 | 12 35 1 1 | 60 35 | (-) 30696 | 0.027004 | | 2 1 3 1 | 12 35 1 1 | 91 35 | (-) 30727 | 0.027004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198519 Printed all double excitations greater than 0.024296 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5548 % Double Excitation Contribution (+/-): 0.4707 % / 0.9745 % ||T1||/||T2|| : 8.2580 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 | | 0.678128 | | 3 2 | 1 1 | 49 | | 0.678128 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 33 1 | (-) 33 | 0.005011 | | 3 2 1 1 | 5 1 2 1 | 36 1 | (-) 36 | -0.006257 | | 3 2 1 1 | 3 1 3 1 | 65 1 | (-) 65 | -0.006221 | | 3 2 1 1 | 1 2 1 2 | 1 33 | (-) 5249 | -0.005011 | | 3 2 1 1 | 1 5 1 2 | 1 36 | (-) 5741 | 0.006257 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.009453 | | 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.008847 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.009453 | | 3 2 1 1 | 1 3 1 3 | 1 65 | (-) 10497 | 0.006221 | | 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.008847 | | 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.005936 | | 4 2 2 1 | 1 1 1 3 | 94 63 | (-) 10262 | -0.005056 | | 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.006014 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | 0.006661 | | 1 2 3 1 | 40 3 1 3 | 149 65 | (-) 10645 | 0.005162 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | -0.006661 | | 3 1 1 2 | 3 1 3 1 | 65 94 | (-) 15317 | -0.005162 | | 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.006014 | | 3 1 1 2 | 1 17 3 1 | 63 110 | (-) 17939 | 0.005056 | | 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.005936 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | -0.005587 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.007032 | | 4 1 1 1 | 14 45 1 2 | 14 100 | (+) 37800 | 0.005461 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | 0.007894 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.016997 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.022501 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.005975 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.005044 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | 0.014181 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | -0.017957 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.006242 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.007801 | | 4 1 1 1 | 1 46 2 2 | 17 101 | (+) 37913 | 0.006149 | | 4 1 1 1 | 1 46 2 2 | 17 101 | (-) 37913 | -0.007177 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | -0.005587 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.007032 | | 4 1 1 1 | 11 54 1 3 | 11 164 | (+) 44837 | 0.005461 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | 0.007894 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.016997 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.022501 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.005975 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.005044 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | 0.014181 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | -0.017957 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.006242 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.007801 | | 4 1 1 1 | 14 55 1 3 | 14 165 | (+) 44950 | 0.006149 | | 4 1 1 1 | 14 55 1 3 | 14 165 | (-) 44950 | -0.007177 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.015398 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.017241 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.013162 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.014267 | | 3 1 2 1 | 18 45 1 2 | 66 100 | (+) 37852 | 0.005248 | | 3 1 2 1 | 18 45 1 2 | 66 100 | (-) 37852 | -0.005613 | | 3 1 2 1 | 20 45 1 2 | 68 100 | (+) 37854 | -0.008224 | | 3 1 2 1 | 20 45 1 2 | 68 100 | (-) 37854 | 0.008288 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.011650 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.012999 | | 3 1 2 1 | 29 45 1 2 | 77 100 | (+) 37863 | -0.005658 | | 3 1 2 1 | 29 45 1 2 | 77 100 | (-) 37863 | 0.006183 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.013733 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.016398 | | 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | -0.009021 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.010058 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.015398 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.017241 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.013162 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.014267 | | 3 1 2 1 | 15 54 1 3 | 63 164 | (+) 44889 | 0.005248 | | 3 1 2 1 | 15 54 1 3 | 63 164 | (-) 44889 | -0.005613 | | 3 1 2 1 | 17 54 1 3 | 65 164 | (+) 44891 | -0.008224 | | 3 1 2 1 | 17 54 1 3 | 65 164 | (-) 44891 | 0.008288 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.011650 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.012999 | | 3 1 2 1 | 26 54 1 3 | 74 164 | (+) 44900 | -0.005658 | | 3 1 2 1 | 26 54 1 3 | 74 164 | (-) 44900 | 0.006183 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.012353 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.014624 | | 3 1 2 1 | 14 55 1 3 | 62 165 | (-) 44998 | -0.008644 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.008549 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.012353 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.012733 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.014624 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.008252 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (-) 37992 | -0.008644 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | 0.008420 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.008549 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.013733 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.016398 | | 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | -0.009021 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.010058 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.012733 | | 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.008252 | | 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | -0.008420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.198550 Printed all double excitations greater than 0.004809 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 : -110.0432412991935394 Iter. 1: Coupled cluster CCSD energy : -110.0481038060109285 Iter. 2: Coupled cluster CCSD energy : -110.0517391707614365 Iter. 3: Coupled cluster CCSD energy : -110.0517232711707152 Iter. 4: Coupled cluster CCSD energy : -110.0516773522141705 Iter. 5: Coupled cluster CCSD energy : -110.0516828050806026 Iter. 6: Coupled cluster CCSD energy : -110.0516826292975594 Iter. 7: Coupled cluster CCSD energy : -110.0516823795836814 Iter. 8: Coupled cluster CCSD energy : -110.0516824216688150 Iter. 9: Coupled cluster CCSD energy : -110.0516824257188091 CCSD energy converged to within 0.10D-07 is -110.051682425719 Final 2-norm of the CC vector function: 6.11228448D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -109.7103149627 Total RSTAR energy: -110.0432412992 Total CCSD energy: -110.0516824257 +--------------------------------------------+ ! 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 0.4064762119 11.0607803753 2 0.4601862666 12.5223053073 3 0.5947373732 16.1836271650 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.645206213778067 @@ 1 2 -109.591496159168045 @@ 1 3 -109.456945052560613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2570 % Double Excitation Contribution : 3.7430 % ||T1||/||T2|| : 5.0712 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 | | 0.973973 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.065260 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.085278 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.049381 | | 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | 0.059042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.196221 Printed all double excitations greater than 0.038693 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3399 % Double Excitation Contribution : 3.6601 % ||T1||/||T2|| : 5.1304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.965139 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.063899 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.103011 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.075335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.196306 Printed all double excitations greater than 0.038263 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8274 % Double Excitation Contribution : 4.1726 % ||T1||/||T2|| : 4.7923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 56 | | -0.937376 | | 1 1 | 3 3 | 113 | | -0.220370 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 56 56 | 1596 | -0.060895 | | 1 1 1 1 | 3 1 2 2 | 58 56 | 1709 | -0.043682 | | 1 1 1 1 | 7 1 2 2 | 62 56 | 1947 | 0.042585 | | 1 1 1 1 | 2 1 3 2 | 112 56 | 6272 | 0.053472 | | 2 1 2 1 | 3 1 1 2 | 168 56 | 14084 | 0.042275 | | 3 1 3 1 | 3 1 1 2 | 199 56 | 19757 | 0.042275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.195783 Printed all double excitations greater than 0.040854 -------------------------- 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 0.3775954876 10.2748958894 2 0.4284087083 11.6575939599 3 0.5600415225 15.2395050420 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.674086938104978 @@ 1 2 -109.623273717437485 @@ 1 3 -109.491640903227974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3135 % Double Excitation Contribution (+/-): 0.1254 % / 0.5610 % ||T1||/||T2|| : 12.0282 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 | | 0.868817 | | 1 1 | 2 3 | 112 | | 0.452114 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.023515 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.017253 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.025223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199312 Printed all double excitations greater than 0.016570 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1046 % Double Excitation Contribution (+/-): 0.1287 % / 0.7668 % ||T1||/||T2|| : 10.5203 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 | | -0.454062 | | 1 1 | 2 3 | 112 | | 0.855292 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.047009 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.028970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.199103 Printed all double excitations greater than 0.018926 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8462 % Double Excitation Contribution (+/-): 0.3491 % / 0.8047 % ||T1||/||T2|| : 9.2557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 56 | | -0.923401 | | 1 1 | 3 3 | 113 | | -0.248888 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 2 | 112 56 | (+) 6272 | 0.024297 | | 1 1 1 1 | 2 1 3 2 | 112 56 | (-) 6272 | 0.023780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.198843 Printed all double excitations greater than 0.021483 ******************************************************************************* -------------------------- 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 0.3950179574 10.7489854081 2 0.5834562907 15.8766532951 3 0.6068033939 16.5119602925 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.656664468339073 @@ 2 2 -109.468226135051395 @@ 2 3 -109.444879031774732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6047 % Double Excitation Contribution : 4.3953 % ||T1||/||T2|| : 4.6639 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 | | 0.970133 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.082599 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.105559 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.051778 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.076751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.195555 Printed all double excitations greater than 0.041930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6023 % Double Excitation Contribution : 3.3977 % ||T1||/||T2|| : 5.3322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 64 | | 0.959455 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.047020 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.046745 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.067050 | | 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.040920 | | 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | 0.049209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.196573 Printed all double excitations greater than 0.036866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6210 % Double Excitation Contribution : 4.3790 % ||T1||/||T2|| : 4.6729 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 | | 0.949825 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | 0.060296 | | 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.046752 | | 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.056781 | | 1 1 2 1 | 8 44 1 1 | 101 44 | 7153 | 0.048269 | | 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.049368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.195572 Printed all double excitations greater than 0.041852 ******************************************************************************* -------------------------- 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 0.3685546924 10.0288833365 2 0.5248815064 14.2827523362 3 0.6015229697 16.3682726409 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.683127733347661 @@ 2 2 -109.526800919289201 @@ 2 3 -109.450159455971374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1983 % Double Excitation Contribution (+/-): 0.1016 % / 0.7001 % ||T1||/||T2|| : 11.1239 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 | | 0.948973 | | 2 1 | 3 3 | 65 | | 0.232490 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026487 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.039302 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.018579 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.029733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199197 Printed all double excitations greater than 0.017907 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1295 % Double Excitation Contribution (+/-): 0.1320 % / 0.7385 % ||T1||/||T2|| : 10.6714 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 | | 0.243928 | | 2 1 | 2 3 | 64 | | 0.892687 | | 2 1 | 3 3 | 65 | | -0.312771 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.030674 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.030828 | | 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.019195 | | 4 1 3 1 | 1 33 1 2 | 149 88 | (-) 14417 | -0.020189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199128 Printed all double excitations greater than 0.018660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5063 % Double Excitation Contribution (+/-): 0.3900 % / 1.1036 % ||T1||/||T2|| : 8.1209 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 | | 0.962953 | | 2 1 | 3 2 | 34 | | 0.211453 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | -0.028361 | | 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.028931 | | 1 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | -0.024622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198501 Printed all double excitations greater than 0.024443 ******************************************************************************* -------------------------- 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 0.3950179574 10.7489854081 2 0.5834562907 15.8766532951 3 0.6068033939 16.5119602925 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.656664468339073 @@ 3 2 -109.468226135051012 @@ 3 3 -109.444879031774704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6047 % Double Excitation Contribution : 4.3953 % ||T1||/||T2|| : 4.6639 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 | | 0.970133 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.082599 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.105559 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.051778 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.076751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.195555 Printed all double excitations greater than 0.041930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6023 % Double Excitation Contribution : 3.3977 % ||T1||/||T2|| : 5.3322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 64 | | 0.959455 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.047020 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.046745 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.067050 | | 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.040920 | | 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | 0.049209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.196573 Printed all double excitations greater than 0.036866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6210 % Double Excitation Contribution : 4.3790 % ||T1||/||T2|| : 4.6729 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 | | 0.949825 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | 0.060296 | | 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.049368 | | 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.056781 | | 4 1 2 1 | 8 44 1 1 | 101 44 | 7153 | 0.048269 | | 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | -0.046752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.195572 Printed all double excitations greater than 0.041852 ******************************************************************************* -------------------------- 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 0.3685546924 10.0288833365 2 0.5248815064 14.2827523362 3 0.6015229697 16.3682726409 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.683127733347675 @@ 3 2 -109.526800919288917 @@ 3 3 -109.450159455971345 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1983 % Double Excitation Contribution (+/-): 0.1016 % / 0.7001 % ||T1||/||T2|| : 11.1239 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 | | 0.948973 | | 3 1 | 3 3 | 65 | | 0.232490 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026487 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.039302 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.018579 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.029733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199197 Printed all double excitations greater than 0.017907 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1295 % Double Excitation Contribution (+/-): 0.1320 % / 0.7385 % ||T1||/||T2|| : 10.6714 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 | | 0.243928 | | 3 1 | 2 3 | 64 | | 0.892687 | | 3 1 | 3 3 | 65 | | -0.312771 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.030674 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.030828 | | 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.019195 | | 1 1 3 1 | 40 33 1 2 | 149 88 | (-) 14417 | -0.020189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199128 Printed all double excitations greater than 0.018660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5063 % Double Excitation Contribution (+/-): 0.3900 % / 1.1036 % ||T1||/||T2|| : 8.1209 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 | | 0.962953 | | 3 1 | 3 2 | 34 | | 0.211453 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | -0.028361 | | 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.028931 | | 4 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | -0.024622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198501 Printed all double excitations greater than 0.024443 ******************************************************************************* -------------------------- 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 0.6945986304 18.9009902038 2 0.9058743796 24.6500957904 3 0.9373332764 25.5061359163 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -109.357083795307446 @@ 4 2 -109.145808046075146 @@ 4 3 -109.114349149340526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1240 % Double Excitation Contribution : 4.8760 % ||T1||/||T2|| : 4.4169 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 | | 0.972455 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.058191 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.046668 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.046668 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.071904 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.079720 | | 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.057482 | | 4 1 1 1 | 10 13 1 2 | 10 68 | 34276 | 0.061805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.195063 Printed all double excitations greater than 0.044163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5059 % Double Excitation Contribution : 5.4941 % ||T1||/||T2|| : 4.1474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.960545 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 10 34 1 1 | 58 34 | 30584 | 0.057740 | | 3 1 2 1 | 12 35 1 1 | 60 35 | 30696 | -0.049203 | | 2 1 3 1 | 12 35 1 1 | 91 35 | 30727 | -0.049203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.194428 Printed all double excitations greater than 0.046879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6121 % Double Excitation Contribution : 8.3879 % ||T1||/||T2|| : 3.3048 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 | | 0.655919 | | 3 2 | 1 1 | 49 | | 0.655919 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.118708 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.077534 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.083624 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.077534 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.083624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.191428 Printed all double excitations greater than 0.057924 ******************************************************************************* -------------------------- 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 0.6793246925 18.4853652111 2 0.9045528665 24.6141355878 3 0.9336030626 25.4046316366 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -109.372357733211516 @@ 4 2 -109.147129559245386 @@ 4 3 -109.118079363095660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1103 % Double Excitation Contribution (+/-): 0.1077 % / 0.7821 % ||T1||/||T2|| : 10.5542 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 | | 0.989747 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.029885 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.038615 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.021211 | | 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.027548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199108 Printed all double excitations greater than 0.018865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3079 % Double Excitation Contribution (+/-): 0.3594 % / 1.3327 % ||T1||/||T2|| : 7.6221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.979244 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 10 34 1 1 | 58 34 | (-) 30584 | -0.027703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.198301 Printed all double excitations greater than 0.026016 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2421 % Double Excitation Contribution (+/-): 0.3943 % / 1.3636 % ||T1||/||T2|| : 7.4757 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 | | 0.674475 | | 3 2 | 1 1 | 49 | | 0.674475 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.030349 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.030349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.198234 Printed all double excitations greater than 0.026517 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 : -110.0516824257188091 Iter. 1: Coupled cluster CC3 energy : -110.0601801353206355 Iter. 2: Coupled cluster CC3 energy : -110.0602984843409757 Iter. 3: Coupled cluster CC3 energy : -110.0604326302830884 Iter. 4: Coupled cluster CC3 energy : -110.0604498160133744 Iter. 5: Coupled cluster CC3 energy : -110.0604452358721517 Iter. 6: Coupled cluster CC3 energy : -110.0604453996806313 Iter. 7: Coupled cluster CC3 energy : -110.0604456159891811 Iter. 8: Coupled cluster CC3 energy : -110.0604455827312620 Iter. 9: Coupled cluster CC3 energy : -110.0604455850200054 CC3 energy converged to within 0.10D-07 is -110.060445585020 Final 2-norm of the CC vector function: 1.84140637D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -109.7103149627 Total RSTAR energy: -110.0516824257 Total CC3 energy: -110.0604455850 +--------------------------------------------+ ! 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= 0.594737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4054370041 11.0325020928 2 0.4590525525 12.4914553783 3 0.5916491644 16.0995927296 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.655008580872078 @@ 1 2 -109.601393032531433 @@ 1 3 -109.468796420635627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4158 % Double Excitation Contribution : 4.5842 % ||T1||/||T2|| : 4.5623 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 | | 0.969738 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | 0.046320 | | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.075503 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.094535 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.054587 | | 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | 0.061672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195362 Printed all double excitations greater than 0.042821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7682 % Double Excitation Contribution : 4.2318 % ||T1||/||T2|| : 4.7572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.962356 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.068756 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.111943 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.078755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195722 Printed all double excitations greater than 0.041143 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4364 % Double Excitation Contribution : 5.5636 % ||T1||/||T2|| : 4.1199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 56 | | -0.937513 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 56 56 | 1596 | -0.077205 | | 1 1 1 1 | 3 1 2 2 | 58 56 | 1709 | -0.051940 | | 1 1 1 1 | 7 1 2 2 | 62 56 | 1947 | 0.048787 | | 1 1 1 1 | 2 1 3 2 | 112 56 | 6272 | 0.072478 | | 1 1 1 1 | 6 1 3 2 | 116 56 | 6726 | -0.048425 | | 2 1 2 1 | 3 1 1 2 | 168 56 | 14084 | 0.049957 | | 3 1 3 1 | 3 1 1 2 | 199 56 | 19757 | 0.049957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.194357 Printed all double excitations greater than 0.047175 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= 0.591649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405436 11.032472 2 0.459051 12.491408 3 0.591644 16.099448 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -109.468801725168973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4158 % Double Excitation Contribution : 4.5842 % ||T1||/||T2|| : 4.5623 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 | | 0.969738 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | 0.046320 | | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.075503 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.094535 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.054587 | | 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | 0.061672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195362 Printed all double excitations greater than 0.042821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7682 % Double Excitation Contribution : 4.2318 % ||T1||/||T2|| : 4.7572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.962356 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.068756 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.111943 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.078755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195722 Printed all double excitations greater than 0.041143 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4364 % Double Excitation Contribution : 5.5636 % ||T1||/||T2|| : 4.1199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 56 | | -0.937514 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 56 56 | 1596 | -0.077205 | | 1 1 1 1 | 3 1 2 2 | 58 56 | 1709 | -0.051940 | | 1 1 1 1 | 7 1 2 2 | 62 56 | 1947 | 0.048787 | | 1 1 1 1 | 2 1 3 2 | 112 56 | 6272 | 0.072477 | | 1 1 1 1 | 6 1 3 2 | 116 56 | 6726 | -0.048425 | | 2 1 2 1 | 3 1 1 2 | 168 56 | 14084 | 0.049957 | | 3 1 3 1 | 3 1 1 2 | 199 56 | 19757 | 0.049957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.194357 Printed all double excitations greater than 0.047175 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= 0.459051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405465 11.033272 2 0.459055 12.491511 Converged root to diff. -0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -109.601391004431420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4566 % Double Excitation Contribution : 4.5434 % ||T1||/||T2|| : 4.5837 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 | | 0.969947 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | 0.045755 | | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.074957 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.094048 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.054356 | | 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | 0.061567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.195404 Printed all double excitations greater than 0.042630 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7945 % Double Excitation Contribution : 4.2055 % ||T1||/||T2|| : 4.7727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 112 | | 0.962500 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.068510 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.111486 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.078643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195749 Printed all double excitations greater than 0.041015 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.405465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405478 11.033605 Converged root to diff. -0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -109.654968034439534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4714 % Double Excitation Contribution : 4.5286 % ||T1||/||T2|| : 4.5915 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 | | 0.970023 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | 0.045553 | | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.074757 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.093869 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.054278 | | 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | 0.061531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.195419 Printed all double excitations greater than 0.042561 -------------------------- 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= 0.560042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3777835926 10.2800144865 2 0.4285198782 11.6606190477 3 0.5589124132 15.2087804156 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.682661992417650 @@ 1 2 -109.631925706805617 @@ 1 3 -109.501533171807679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1750 % Double Excitation Contribution (+/-): 0.1565 % / 0.6684 % ||T1||/||T2|| : 10.9644 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 | | 0.871598 | | 1 1 | 2 3 | 112 | | 0.445178 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.027099 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.018517 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.026934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.018165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9159 % Double Excitation Contribution (+/-): 0.1614 % / 0.9227 % ||T1||/||T2|| : 9.5522 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 | | -0.438854 | | 1 1 | 2 3 | 112 | | 0.862363 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.053169 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.030373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.198913 Printed all double excitations greater than 0.020824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4568 % Double Excitation Contribution (+/-): 0.4931 % / 1.0501 % ||T1||/||T2|| : 7.9875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 56 | | -0.926289 | | 1 1 | 3 3 | 113 | | -0.233750 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 2 | 112 56 | (+) 6272 | 0.032637 | | 1 1 1 1 | 2 1 3 2 | 112 56 | (-) 6272 | 0.031777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.198451 Printed all double excitations greater than 0.024845 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= 0.558912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377783 10.279987 2 0.428518 11.660581 3 0.558909 15.208693 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -109.501536390586153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1750 % Double Excitation Contribution (+/-): 0.1565 % / 0.6684 % ||T1||/||T2|| : 10.9644 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 | | 0.871600 | | 1 1 | 2 3 | 112 | | 0.445174 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.027100 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.018517 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.026934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.018165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9159 % Double Excitation Contribution (+/-): 0.1614 % / 0.9227 % ||T1||/||T2|| : 9.5522 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 | | -0.438851 | | 1 1 | 2 3 | 112 | | 0.862364 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.053169 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.030373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.198913 Printed all double excitations greater than 0.020824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4568 % Double Excitation Contribution (+/-): 0.4931 % / 1.0501 % ||T1||/||T2|| : 7.9875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 56 | | -0.926289 | | 1 1 | 3 3 | 113 | | -0.233750 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 2 | 112 56 | (+) 6272 | 0.032637 | | 1 1 1 1 | 2 1 3 2 | 112 56 | (-) 6272 | 0.031777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.198451 Printed all double excitations greater than 0.024845 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= 0.428518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377767 10.279560 2 0.428494 11.659904 Converged root to diff. 0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -109.631951985606122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1807 % Double Excitation Contribution (+/-): 0.1553 % / 0.6640 % ||T1||/||T2|| : 11.0025 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 | | 0.871488 | | 1 1 | 2 3 | 112 | | 0.445472 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.026913 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.018467 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.026865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.199179 Printed all double excitations greater than 0.018103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9243 % Double Excitation Contribution (+/-): 0.1600 % / 0.9157 % ||T1||/||T2|| : 9.5898 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 | | -0.439495 | | 1 1 | 2 3 | 112 | | 0.862094 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.052857 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.030321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198921 Printed all double excitations greater than 0.020743 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.377767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377761 10.279411 Converged root to diff. 0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -109.682684160356530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1825 % Double Excitation Contribution (+/-): 0.1548 % / 0.6627 % ||T1||/||T2|| : 11.0145 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 | | 0.871512 | | 1 1 | 2 3 | 112 | | 0.445453 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.026863 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.018451 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.026845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.018084 ******************************************************************************* -------------------------- 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= 0.606803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3942743564 10.7287509956 2 0.5825653963 15.8524108263 3 0.6038610082 16.4318939036 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.666171228639527 @@ 2 2 -109.477880188715048 @@ 2 3 -109.456584576818770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7744 % Double Excitation Contribution : 5.2256 % ||T1||/||T2|| : 4.2587 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 | | 0.965722 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.093528 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.115792 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.055488 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.080016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.194704 Printed all double excitations greater than 0.045719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9390 % Double Excitation Contribution : 4.0610 % ||T1||/||T2|| : 4.8605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 64 | | 0.955764 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.052947 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.053613 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.075303 | | 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.044304 | | 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | 0.052028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.195897 Printed all double excitations greater than 0.040304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1053 % Double Excitation Contribution : 5.8947 % ||T1||/||T2|| : 3.9956 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 | | 0.942520 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | 0.077022 | | 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.054830 | | 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.075647 | | 1 1 2 1 | 8 44 1 1 | 101 44 | 7153 | 0.057430 | | 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.057567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.194016 Printed all double excitations greater than 0.048558 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= 0.603861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394274 10.728734 2 0.582566 15.852416 3 0.603858 16.431813 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -109.456587559294462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7744 % Double Excitation Contribution : 5.2256 % ||T1||/||T2|| : 4.2587 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 | | 0.965722 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.093528 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.115792 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.055488 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.080016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.194704 Printed all double excitations greater than 0.045719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9390 % Double Excitation Contribution : 4.0610 % ||T1||/||T2|| : 4.8605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 64 | | 0.955762 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.052947 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.053613 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.075303 | | 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.044304 | | 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | 0.052028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.195897 Printed all double excitations greater than 0.040304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1053 % Double Excitation Contribution : 5.8947 % ||T1||/||T2|| : 3.9956 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 | | 0.942517 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | 0.077022 | | 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.054830 | | 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.075647 | | 1 1 2 1 | 8 44 1 1 | 101 44 | 7153 | 0.057430 | | 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.057567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.194016 Printed all double excitations greater than 0.048558 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= 0.582566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394276 10.728799 2 0.582574 15.852648 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -109.477871483148334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7812 % Double Excitation Contribution : 5.2188 % ||T1||/||T2|| : 4.2616 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 | | 0.965759 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.093434 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.115702 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.055466 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.079995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.194711 Printed all double excitations greater than 0.045689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9434 % Double Excitation Contribution : 4.0566 % ||T1||/||T2|| : 4.8633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 3 | 64 | | 0.955785 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.052908 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.053563 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.075249 | | 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.044285 | | 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | 0.052013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.195901 Printed all double excitations greater than 0.040282 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.394276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394283 10.728977 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -109.666162924930305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8346 % Double Excitation Contribution : 5.1654 % ||T1||/||T2|| : 4.2848 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 | | 0.966046 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.092690 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.114998 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.055259 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.079834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.194766 Printed all double excitations greater than 0.045455 ******************************************************************************* -------------------------- 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= 0.601523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3688341232 10.0364870359 2 0.5244861551 14.2719942802 3 0.5988643113 16.2959268633 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.691611461827677 @@ 2 2 -109.535959429884954 @@ 2 3 -109.461581273760174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0442 % Double Excitation Contribution (+/-): 0.1261 % / 0.8296 % ||T1||/||T2|| : 10.1798 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 | | 0.948398 | | 2 1 | 3 3 | 65 | | 0.232590 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.029924 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.043291 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019938 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.031140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199042 Printed all double excitations greater than 0.019553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9483 % Double Excitation Contribution (+/-): 0.1578 % / 0.8939 % ||T1||/||T2|| : 9.6997 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 | | 0.242226 | | 2 1 | 2 3 | 64 | | 0.892453 | | 2 1 | 3 3 | 65 | | -0.312095 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.035517 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.034453 | | 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.021022 | | 4 1 3 1 | 1 33 1 2 | 149 88 | (-) 14417 | -0.021366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198946 Printed all double excitations greater than 0.020511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9589 % Double Excitation Contribution (+/-): 0.5460 % / 1.4951 % ||T1||/||T2|| : 6.9277 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 | | 0.960248 | | 2 1 | 3 2 | 34 | | 0.210680 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | -0.036390 | | 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.038584 | | 1 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | -0.029351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197948 Printed all double excitations greater than 0.028573 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= 0.598864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368831 10.036414 2 0.524485 14.271950 3 0.598855 16.295681 Converged root to diff. 0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -109.461590318882287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0442 % Double Excitation Contribution (+/-): 0.1261 % / 0.8296 % ||T1||/||T2|| : 10.1798 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 | | 0.948399 | | 2 1 | 3 3 | 65 | | 0.232588 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.029924 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.043291 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019938 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.031140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199042 Printed all double excitations greater than 0.019553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9483 % Double Excitation Contribution (+/-): 0.1578 % / 0.8939 % ||T1||/||T2|| : 9.6997 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 | | 0.242218 | | 2 1 | 2 3 | 64 | | 0.892455 | | 2 1 | 3 3 | 65 | | -0.312097 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.035517 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.034453 | | 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.021022 | | 4 1 3 1 | 1 33 1 2 | 149 88 | (-) 14417 | -0.021366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198946 Printed all double excitations greater than 0.020510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9589 % Double Excitation Contribution (+/-): 0.5460 % / 1.4951 % ||T1||/||T2|| : 6.9277 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 | | 0.960248 | | 2 1 | 3 2 | 34 | | 0.210680 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | -0.036390 | | 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.038584 | | 1 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | -0.029351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197948 Printed all double excitations greater than 0.028573 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= 0.524485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368818 10.036049 2 0.524505 14.272521 Converged root to diff. -0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -109.535940088420944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0479 % Double Excitation Contribution (+/-): 0.1255 % / 0.8266 % ||T1||/||T2|| : 10.1998 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 | | 0.948424 | | 2 1 | 3 3 | 65 | | 0.232543 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.029838 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.043190 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019912 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.031117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199046 Printed all double excitations greater than 0.019515 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9520 % Double Excitation Contribution (+/-): 0.1572 % / 0.8908 % ||T1||/||T2|| : 9.7171 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 | | 0.242173 | | 2 1 | 2 3 | 64 | | 0.892496 | | 2 1 | 3 3 | 65 | | -0.312097 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.035423 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.034382 | | 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.020994 | | 4 1 3 1 | 1 33 1 2 | 149 88 | (-) 14417 | -0.021351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198949 Printed all double excitations greater than 0.020474 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.368818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368793 10.035376 Converged root to diff. 0.000025 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -109.691652302379339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0560 % Double Excitation Contribution (+/-): 0.1242 % / 0.8198 % ||T1||/||T2|| : 10.2434 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 | | 0.948494 | | 2 1 | 3 3 | 65 | | 0.232443 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.029634 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.042954 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019848 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.031055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199054 Printed all double excitations greater than 0.019432 ******************************************************************************* -------------------------- 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= 0.606803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3942743564 10.7287509956 2 0.5825653963 15.8524108263 3 0.6038610082 16.4318939036 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.666171228639527 @@ 3 2 -109.477880188715829 @@ 3 3 -109.456584576818841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7744 % Double Excitation Contribution : 5.2256 % ||T1||/||T2|| : 4.2587 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 | | 0.965722 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.093528 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.115792 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.055488 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.080016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.194704 Printed all double excitations greater than 0.045719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9390 % Double Excitation Contribution : 4.0610 % ||T1||/||T2|| : 4.8605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 64 | | 0.955764 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.052947 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.053613 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.075303 | | 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.044304 | | 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | 0.052028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.195897 Printed all double excitations greater than 0.040304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1053 % Double Excitation Contribution : 5.8947 % ||T1||/||T2|| : 3.9956 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 | | 0.942520 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | 0.077022 | | 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.057567 | | 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.075647 | | 4 1 2 1 | 8 44 1 1 | 101 44 | 7153 | 0.057430 | | 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | -0.054830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.194016 Printed all double excitations greater than 0.048558 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= 0.603861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394274 10.728734 2 0.582566 15.852416 3 0.603858 16.431813 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -109.456587559294533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7744 % Double Excitation Contribution : 5.2256 % ||T1||/||T2|| : 4.2587 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 | | 0.965722 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.093528 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.115792 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.055488 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.080016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.194704 Printed all double excitations greater than 0.045719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9390 % Double Excitation Contribution : 4.0610 % ||T1||/||T2|| : 4.8605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 64 | | 0.955762 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.052947 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.053613 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.075303 | | 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.044304 | | 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | 0.052028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.195897 Printed all double excitations greater than 0.040304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1053 % Double Excitation Contribution : 5.8947 % ||T1||/||T2|| : 3.9956 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 | | 0.942517 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | 0.077022 | | 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.057567 | | 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.075647 | | 4 1 2 1 | 8 44 1 1 | 101 44 | 7153 | 0.057430 | | 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | -0.054830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.194016 Printed all double excitations greater than 0.048558 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= 0.582566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394276 10.728799 2 0.582574 15.852648 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -109.477871483149130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7812 % Double Excitation Contribution : 5.2188 % ||T1||/||T2|| : 4.2616 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 | | 0.965759 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.093434 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.115702 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.055466 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.079995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.194711 Printed all double excitations greater than 0.045689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9434 % Double Excitation Contribution : 4.0566 % ||T1||/||T2|| : 4.8633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 3 | 64 | | 0.955785 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.052908 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.053563 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.075249 | | 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.044285 | | 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | 0.052013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.195901 Printed all double excitations greater than 0.040282 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.394276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394283 10.728977 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -109.666162924930305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8346 % Double Excitation Contribution : 5.1654 % ||T1||/||T2|| : 4.2848 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 | | 0.966046 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.092690 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.114998 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.055259 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.079834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.194766 Printed all double excitations greater than 0.045455 ******************************************************************************* -------------------------- 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= 0.601523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3688341232 10.0364870359 2 0.5244861551 14.2719942802 3 0.5988643113 16.2959268633 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.691611461827662 @@ 3 2 -109.535959429885636 @@ 3 3 -109.461581273760245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0442 % Double Excitation Contribution (+/-): 0.1261 % / 0.8296 % ||T1||/||T2|| : 10.1798 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 | | 0.948398 | | 3 1 | 3 3 | 65 | | 0.232590 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.029924 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.043291 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019938 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.031140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199042 Printed all double excitations greater than 0.019553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9483 % Double Excitation Contribution (+/-): 0.1578 % / 0.8939 % ||T1||/||T2|| : 9.6997 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 | | 0.242226 | | 3 1 | 2 3 | 64 | | 0.892453 | | 3 1 | 3 3 | 65 | | -0.312095 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.035517 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.034453 | | 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.021022 | | 1 1 3 1 | 40 33 1 2 | 149 88 | (-) 14417 | -0.021366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198946 Printed all double excitations greater than 0.020511 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9589 % Double Excitation Contribution (+/-): 0.5460 % / 1.4951 % ||T1||/||T2|| : 6.9277 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 | | 0.960248 | | 3 1 | 3 2 | 34 | | 0.210680 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | -0.036390 | | 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.038584 | | 4 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | -0.029351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197948 Printed all double excitations greater than 0.028573 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= 0.598864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368831 10.036414 2 0.524485 14.271950 3 0.598855 16.295681 Converged root to diff. 0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -109.461590318882344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0442 % Double Excitation Contribution (+/-): 0.1261 % / 0.8296 % ||T1||/||T2|| : 10.1798 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 | | 0.948399 | | 3 1 | 3 3 | 65 | | 0.232588 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.029924 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.043291 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019938 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.031140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199042 Printed all double excitations greater than 0.019553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9483 % Double Excitation Contribution (+/-): 0.1578 % / 0.8939 % ||T1||/||T2|| : 9.6997 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 | | 0.242218 | | 3 1 | 2 3 | 64 | | 0.892455 | | 3 1 | 3 3 | 65 | | -0.312097 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.035517 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.034453 | | 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.021022 | | 1 1 3 1 | 40 33 1 2 | 149 88 | (-) 14417 | -0.021366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198946 Printed all double excitations greater than 0.020510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9589 % Double Excitation Contribution (+/-): 0.5460 % / 1.4951 % ||T1||/||T2|| : 6.9277 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 | | 0.960248 | | 3 1 | 3 2 | 34 | | 0.210680 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | -0.036390 | | 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.038584 | | 4 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | -0.029351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197948 Printed all double excitations greater than 0.028573 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= 0.524485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368818 10.036049 2 0.524505 14.272521 Converged root to diff. -0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -109.535940088421611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0479 % Double Excitation Contribution (+/-): 0.1255 % / 0.8266 % ||T1||/||T2|| : 10.1998 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 | | 0.948424 | | 3 1 | 3 3 | 65 | | 0.232543 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.029838 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.043190 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019912 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.031117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199046 Printed all double excitations greater than 0.019515 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9520 % Double Excitation Contribution (+/-): 0.1572 % / 0.8908 % ||T1||/||T2|| : 9.7171 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 | | 0.242173 | | 3 1 | 2 3 | 64 | | 0.892496 | | 3 1 | 3 3 | 65 | | -0.312097 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.035423 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.034382 | | 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.020994 | | 1 1 3 1 | 40 33 1 2 | 149 88 | (-) 14417 | -0.021351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198949 Printed all double excitations greater than 0.020474 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.368818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368793 10.035376 Converged root to diff. 0.000025 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -109.691652302379325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0560 % Double Excitation Contribution (+/-): 0.1242 % / 0.8198 % ||T1||/||T2|| : 10.2434 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 | | 0.948494 | | 3 1 | 3 3 | 65 | | 0.232443 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.029634 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.042954 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019848 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.031055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199054 Printed all double excitations greater than 0.019432 ******************************************************************************* -------------------------- 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= 0.937333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6929541104 18.8562405383 2 0.9012405534 24.5240029629 3 0.9278681820 25.2485775956 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -109.367491474608158 @@ 4 2 -109.159205031665437 @@ 4 3 -109.132577403056658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8136 % Double Excitation Contribution : 6.1864 % ||T1||/||T2|| : 3.8942 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 | | 0.965662 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.078117 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.057361 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.057361 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.080174 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.086090 | | 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.060710 | | 4 1 1 1 | 10 13 1 2 | 10 68 | 34276 | 0.063270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.193715 Printed all double excitations greater than 0.049745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0357 % Double Excitation Contribution : 9.9643 % ||T1||/||T2|| : 3.0060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.932344 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 63 32 | 5147 | 0.078985 | | 3 2 1 1 | 1 1 2 3 | 32 63 | 10200 | 0.078985 | | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.097890 | | 3 1 2 1 | 10 34 1 1 | 58 34 | 30584 | 0.071691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.189774 Printed all double excitations greater than 0.063133 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.7719 % Double Excitation Contribution : 20.2281 % ||T1||/||T2|| : 1.9859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.601997 | | 3 2 | 1 1 | 49 | | 0.601997 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.266589 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.125704 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.142251 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.125704 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.142251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9316 Printed all single excitations greater than 0.178630 Printed all double excitations greater than 0.089951 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= 0.927868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.692957 18.856307 2 0.901256 24.524415 3 0.927908 25.249656 Converged root to diff. -0.000040 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -109.132537782530150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8157 % Double Excitation Contribution : 6.1843 % ||T1||/||T2|| : 3.8949 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 | | 0.965672 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.078033 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.057331 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.057331 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.080186 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.086100 | | 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.060714 | | 4 1 1 1 | 10 13 1 2 | 10 68 | 34276 | 0.063275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.193717 Printed all double excitations greater than 0.049737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0650 % Double Excitation Contribution : 9.9350 % ||T1||/||T2|| : 3.0109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.932537 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 63 32 | 5147 | 0.078753 | | 3 2 1 1 | 1 1 2 3 | 32 63 | 10200 | 0.078753 | | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.097432 | | 3 1 2 1 | 10 34 1 1 | 58 34 | 30584 | 0.071648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.189805 Printed all double excitations greater than 0.063040 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.8510 % Double Excitation Contribution : 20.1490 % ||T1||/||T2|| : 1.9907 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 | | 0.602397 | | 3 2 | 1 1 | 49 | | 0.602397 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.265678 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.125508 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.141976 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.125508 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.141976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9318 Printed all single excitations greater than 0.178719 Printed all double excitations greater than 0.089775 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= 0.901256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.692970 18.856665 2 0.901294 24.525467 Converged root to diff. -0.000039 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -109.159151217577516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8309 % Double Excitation Contribution : 6.1691 % ||T1||/||T2|| : 3.9000 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 | | 0.965751 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.077790 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.057238 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.057238 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.080075 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.086012 | | 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.060679 | | 4 1 1 1 | 10 13 1 2 | 10 68 | 34276 | 0.063262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.193733 Printed all double excitations greater than 0.049675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1469 % Double Excitation Contribution : 9.8531 % ||T1||/||T2|| : 3.0247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.933026 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 63 32 | 5147 | 0.078073 | | 3 2 1 1 | 1 1 2 3 | 32 63 | 10200 | 0.078073 | | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.096188 | | 3 1 2 1 | 10 34 1 1 | 58 34 | 30584 | 0.071532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.189891 Printed all double excitations greater than 0.062779 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.692970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.693057 18.859040 Converged root to diff. -0.000087 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -109.367388601966752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9240 % Double Excitation Contribution : 6.0760 % ||T1||/||T2|| : 3.9317 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 | | 0.966233 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.076133 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.056545 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.056545 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.079507 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.085571 | | 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.060520 | | 4 1 1 1 | 10 13 1 2 | 10 68 | 34276 | 0.063215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.193829 Printed all double excitations greater than 0.049299 ******************************************************************************* -------------------------- 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= 0.933603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6792301682 18.4827930733 2 0.9006538582 24.5080381755 3 0.9293446708 25.2887549017 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -109.381215416841613 @@ 4 2 -109.159791726825787 @@ 4 3 -109.131100914181744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9253 % Double Excitation Contribution (+/-): 0.1326 % / 0.9421 % ||T1||/||T2|| : 9.5942 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 | | 0.988813 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.034074 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.042666 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.022863 | | 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.028857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198922 Printed all double excitations greater than 0.020734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2859 % Double Excitation Contribution (+/-): 0.4976 % / 2.2165 % ||T1||/||T2|| : 5.9870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.973775 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 63 32 | (-) 5147 | -0.041241 | | 3 2 1 1 | 1 1 2 3 | 32 63 | (-) 10200 | 0.041241 | | 3 1 2 1 | 10 34 1 1 | 58 34 | (-) 30584 | -0.035788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197267 Printed all double excitations greater than 0.032949 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2945 % Double Excitation Contribution (+/-): 0.5827 % / 2.1228 % ||T1||/||T2|| : 5.9968 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 | | 0.671583 | | 3 2 | 1 1 | 49 | | 0.671583 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.045528 | | 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.035694 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.045528 | | 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.035694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.197276 Printed all double excitations greater than 0.032897 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= 0.929345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.679226 18.482685 2 0.900640 24.507663 3 0.929331 25.288376 Converged root to diff. 0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -109.131114833166649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9253 % Double Excitation Contribution (+/-): 0.1326 % / 0.9421 % ||T1||/||T2|| : 9.5942 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 | | 0.988812 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.034074 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.042666 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.022863 | | 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.028857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198922 Printed all double excitations greater than 0.020734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2859 % Double Excitation Contribution (+/-): 0.4976 % / 2.2165 % ||T1||/||T2|| : 5.9870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.973776 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 63 32 | (-) 5147 | -0.041241 | | 3 2 1 1 | 1 1 2 3 | 32 63 | (-) 10200 | 0.041241 | | 3 1 2 1 | 10 34 1 1 | 58 34 | (-) 30584 | -0.035788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197267 Printed all double excitations greater than 0.032949 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2945 % Double Excitation Contribution (+/-): 0.5827 % / 2.1228 % ||T1||/||T2|| : 5.9968 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 | | 0.671583 | | 3 2 | 1 1 | 49 | | 0.671583 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.045528 | | 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.035694 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.045528 | | 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.035694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.197276 Printed all double excitations greater than 0.032897 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= 0.900640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.679227 18.482715 2 0.900691 24.509043 Converged root to diff. -0.000051 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -109.159754814356361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9271 % Double Excitation Contribution (+/-): 0.1323 % / 0.9406 % ||T1||/||T2|| : 9.6023 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 | | 0.988822 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.034033 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.042624 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.022850 | | 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.028846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198924 Printed all double excitations greater than 0.020716 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3039 % Double Excitation Contribution (+/-): 0.4957 % / 2.2004 % ||T1||/||T2|| : 6.0076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.973863 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 63 32 | (-) 5147 | -0.040820 | | 3 2 1 1 | 1 1 2 3 | 32 63 | (-) 10200 | 0.040820 | | 3 1 2 1 | 10 34 1 1 | 58 34 | (-) 30584 | -0.035690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197286 Printed all double excitations greater than 0.032839 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.679227 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.679218 18.482470 Converged root to diff. 0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -109.381227276178905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9402 % Double Excitation Contribution (+/-): 0.1307 % / 0.9291 % ||T1||/||T2|| : 9.6622 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 | | 0.988886 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.033698 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.042301 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.022744 | | 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.028769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.020589 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -109.7103149627 Total MP2 energy: -110.0420981903 Total CC2 energy: -110.0432412992 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4070313 | 11.07588 | 89333.039 | 97.14 | | ^1A1 | 2 | 0.4626662 | 12.58979 | 101543.483 | 97.48 | | ^1A1 | 3 | 0.5865873 | 15.96185 | 128741.037 | 95.78 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3776291 | 10.27581 | 82880.011 | 99.44 | | ^3A1 | 2 | 0.4289644 | 11.67272 | 94146.805 | 99.28 | | ^3A1 | 3 | 0.5559970 | 15.12945 | 122027.231 | 98.80 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3971061 | 10.80581 | 87154.713 | 96.71 | | ^1B1 | 2 | 0.5850001 | 15.91866 | 128392.675 | 97.46 | | ^1B1 | 3 | 0.5991394 | 16.30341 | 131495.904 | 95.56 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3701018 | 10.07098 | 81227.957 | 99.41 | | ^3B1 | 2 | 0.5262913 | 14.32111 | 115507.590 | 99.35 | | ^3B1 | 3 | 0.5947726 | 16.18459 | 130537.503 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3971061 | 10.80581 | 87154.713 | 96.71 | | ^1B2 | 2 | 0.5850001 | 15.91866 | 128392.675 | 97.46 | | ^1B2 | 3 | 0.5991394 | 16.30341 | 131495.904 | 95.56 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3701018 | 10.07098 | 81227.957 | 99.41 | | ^3B2 | 2 | 0.5262913 | 14.32111 | 115507.590 | 99.35 | | ^3B2 | 3 | 0.5947726 | 16.18459 | 130537.503 | 98.44 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6998103 | 19.04281 | 153590.606 | 96.95 | | ^1A2 | 2 | 0.9044921 | 24.61248 | 198513.061 | 95.71 | | ^1A2 | 3 | 0.9387057 | 25.54348 | 206022.080 | 95.75 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6831835 | 18.59037 | 149941.454 | 99.42 | | ^3A2 | 2 | 0.9032939 | 24.57988 | 198250.105 | 98.52 | | ^3A2 | 3 | 0.9326475 | 25.37863 | 204692.469 | 98.55 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -109.6362100185 2 ^1A1 -109.5805751451 3 ^1A1 -109.4566539696 1 ^3A1 -109.6656121785 2 ^3A1 -109.6142768877 3 ^3A1 -109.4872443194 1 ^1B1 -109.6461352045 2 ^1B1 -109.4582412243 3 ^1B1 -109.4441018698 1 ^3B1 -109.6731394896 2 ^3B1 -109.5169499917 3 ^3B1 -109.4484686679 1 ^1B2 -109.6461352045 2 ^1B2 -109.4582412243 3 ^1B2 -109.4441018698 1 ^3B2 -109.6731394896 2 ^3B2 -109.5169499917 3 ^3B2 -109.4484686679 1 ^1A2 -109.3434310014 2 ^1A2 -109.1387492312 3 ^1A2 -109.1045356264 1 ^3A2 -109.3600577608 2 ^3A2 -109.1399473503 3 ^3A2 -109.1105937795 Total SCF energy: -109.7103149627 Total RSTAR energy: -110.0432412992 Total CCSD energy: -110.0516824257 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4064762 | 11.06078 | 89211.216 | 96.26 | | ^1A1 | 2 | 0.4601863 | 12.52231 | 100999.210 | 96.34 | | ^1A1 | 3 | 0.5947374 | 16.18363 | 130529.765 | 95.83 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3775955 | 10.27490 | 82872.630 | 99.31 | | ^3A1 | 2 | 0.4284087 | 11.65759 | 94024.842 | 99.10 | | ^3A1 | 3 | 0.5600415 | 15.23951 | 122914.906 | 98.85 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3950180 | 10.74899 | 86696.420 | 95.60 | | ^1B1 | 2 | 0.5834563 | 15.87665 | 128053.853 | 96.60 | | ^1B1 | 3 | 0.6068034 | 16.51196 | 133177.950 | 95.62 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3685547 | 10.02888 | 80888.405 | 99.20 | | ^3B1 | 2 | 0.5248815 | 14.28275 | 115198.174 | 99.13 | | ^3B1 | 3 | 0.6015230 | 16.36827 | 132019.031 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3950180 | 10.74899 | 86696.420 | 95.60 | | ^1B2 | 2 | 0.5834563 | 15.87665 | 128053.853 | 96.60 | | ^1B2 | 3 | 0.6068034 | 16.51196 | 133177.950 | 95.62 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3685547 | 10.02888 | 80888.405 | 99.20 | | ^3B2 | 2 | 0.5248815 | 14.28275 | 115198.174 | 99.13 | | ^3B2 | 3 | 0.6015230 | 16.36827 | 132019.031 | 98.51 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6945986 | 18.90099 | 152446.777 | 95.12 | | ^1A2 | 2 | 0.9058744 | 24.65010 | 198816.444 | 94.51 | | ^1A2 | 3 | 0.9373333 | 25.50614 | 205720.873 | 91.61 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6793247 | 18.48537 | 149094.535 | 99.11 | | ^3A2 | 2 | 0.9045529 | 24.61414 | 198526.405 | 98.31 | | ^3A2 | 3 | 0.9336031 | 25.40463 | 204902.186 | 98.24 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -109.6452062138 2 ^1A1 -109.5914961592 3 ^1A1 -109.4569450526 1 ^3A1 -109.6740869381 2 ^3A1 -109.6232737174 3 ^3A1 -109.4916409032 1 ^1B1 -109.6566644683 2 ^1B1 -109.4682261351 3 ^1B1 -109.4448790318 1 ^3B1 -109.6831277333 2 ^3B1 -109.5268009193 3 ^3B1 -109.4501594560 1 ^1B2 -109.6566644683 2 ^1B2 -109.4682261351 3 ^1B2 -109.4448790318 1 ^3B2 -109.6831277333 2 ^3B2 -109.5268009193 3 ^3B2 -109.4501594560 1 ^1A2 -109.3570837953 2 ^1A2 -109.1458080461 3 ^1A2 -109.1143491493 1 ^3A2 -109.3723577332 2 ^3A2 -109.1471295592 3 ^3A2 -109.1180793631 Total SCF energy: -109.7103149627 Total RSTAR energy: -110.0516824257 Total CC3 energy: -110.0604455850 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4054776 | 11.03361 | 88992.035 | 95.47 | | ^1A1 | 2 | 0.4590546 | 12.49151 | 100750.834 | 95.79 | | ^1A1 | 3 | 0.5916439 | 16.09945 | 129850.817 | 94.44 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3777614 | 10.27941 | 82909.049 | 99.18 | | ^3A1 | 2 | 0.4284936 | 11.65990 | 94043.474 | 98.92 | | ^3A1 | 3 | 0.5589092 | 15.20869 | 122666.388 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3942827 | 10.72898 | 86535.041 | 94.83 | | ^1B1 | 2 | 0.5825741 | 15.85265 | 127860.235 | 95.94 | | ^1B1 | 3 | 0.6038580 | 16.43181 | 132531.516 | 94.11 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3687933 | 10.03538 | 80940.769 | 99.06 | | ^3B1 | 2 | 0.5245055 | 14.27252 | 115115.649 | 98.95 | | ^3B1 | 3 | 0.5988553 | 16.29568 | 131433.538 | 97.96 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3942827 | 10.72898 | 86535.041 | 94.83 | | ^1B2 | 2 | 0.5825741 | 15.85265 | 127860.235 | 95.94 | | ^1B2 | 3 | 0.6038580 | 16.43181 | 132531.516 | 94.11 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3687933 | 10.03538 | 80940.769 | 99.06 | | ^3B2 | 2 | 0.5245055 | 14.27252 | 115115.649 | 98.95 | | ^3B2 | 3 | 0.5988553 | 16.29568 | 131433.538 | 97.96 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6930570 | 18.85904 | 152108.424 | 93.92 | | ^1A2 | 2 | 0.9012944 | 24.52547 | 197811.247 | 90.15 | | ^1A2 | 3 | 0.9279078 | 25.24966 | 203652.221 | 79.85 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6792183 | 18.48247 | 149071.187 | 98.94 | | ^3A2 | 2 | 0.9006908 | 24.50904 | 197678.773 | 97.30 | | ^3A2 | 3 | 0.9293308 | 25.28838 | 203964.522 | 97.29 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -109.6549680344 2 ^1A1 -109.6013910044 3 ^1A1 -109.4688017252 1 ^3A1 -109.6826841604 2 ^3A1 -109.6319519856 3 ^3A1 -109.5015363906 1 ^1B1 -109.6661629249 2 ^1B1 -109.4778714831 3 ^1B1 -109.4565875593 1 ^3B1 -109.6916523024 2 ^3B1 -109.5359400884 3 ^3B1 -109.4615903189 1 ^1B2 -109.6661629249 2 ^1B2 -109.4778714831 3 ^1B2 -109.4565875593 1 ^3B2 -109.6916523024 2 ^3B2 -109.5359400884 3 ^3B2 -109.4615903189 1 ^1A2 -109.3673886020 2 ^1A2 -109.1591512176 3 ^1A2 -109.1325377825 1 ^3A2 -109.3812272762 2 ^3A2 -109.1597548144 3 ^3A2 -109.1311148332 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 34745.799 8762.555 Date and time (Linux) : Wed Jan 22 16:59:31 2020 Host name : nazare053.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 9 hours 39 minutes 13 seconds Total wall time used in DALTON: 2 hours 26 minutes 5 seconds Date and time (Linux) : Wed Jan 22 16:59:31 2020 Host name : nazare053.cluster