************************************************************************ *************** 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 14:27:50 2020 Host name : nazare013.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 1.000 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 0.42864927 Isotope 1 6 : 0.00000000 0.00000000 -0.57135073 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 -0.5713507257 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4286492743 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 : 0.529177 0.000000 Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 0.529177 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.919934 0.000000 1.000000 0.000000 IC 1.919934 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 263227.28 MHz ( 8.780317 cm-1) @ Nuclear repulsion energy : 48.000000000000 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 0.00108984 0.00277010 0.00924005 Time used in DERHAM is 0.13 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.24 seconds Total CPU time used in HERMIT: 4.57 seconds Total wall time used in HERMIT: 1.16 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 -20.748212 -11.466834 -1.718899 -0.782691 -0.253684 -0.034579 Huckel EWMO eigenvalues for symmetry : 2 -0.882841 -0.140259 Huckel EWMO eigenvalues for symmetry : 3 -0.882841 -0.140259 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 14:27:51 2020 Host name : nazare013.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 0.57 seconds @ 1 -106.700113568 9.11D+00 -1.07D+02 5 1 1 0 Virial theorem: -V/T = 1.896246 @ MULPOP C -2.55; O 2.55; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.139679640 2.76D+00 -1.44D+00 5 1 1 0 Virial theorem: -V/T = 1.836447 @ MULPOP C 0.89; O -0.89; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -108.315565874 4.37D-01 -1.76D-01 5 1 1 0 Virial theorem: -V/T = 1.872376 @ MULPOP C 0.48; O -0.48; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -108.325495727 1.02D-01 -9.93D-03 5 1 1 0 Virial theorem: -V/T = 1.869583 @ MULPOP C 0.60; O -0.60; ----------------------------------------------------------------------------- @ 5 -108.326431892 2.23D-02 -9.36D-04 5 1 1 0 Virial theorem: -V/T = 1.869779 @ MULPOP C 0.59; O -0.59; ----------------------------------------------------------------------------- @ 6 -108.326468049 4.49D-03 -3.62D-05 5 1 1 0 Virial theorem: -V/T = 1.869799 @ MULPOP C 0.60; O -0.60; ----------------------------------------------------------------------------- @ 7 -108.326469573 8.38D-04 -1.52D-06 5 1 1 0 Virial theorem: -V/T = 1.869808 @ MULPOP C 0.60; O -0.60; ----------------------------------------------------------------------------- @ 8 -108.326469624 6.10D-05 -5.05D-08 5 1 1 0 Virial theorem: -V/T = 1.869801 @ MULPOP C 0.60; O -0.60; ----------------------------------------------------------------------------- @ 9 -108.326469624 7.39D-06 -5.23D-10 5 1 1 0 Virial theorem: -V/T = 1.869801 @ MULPOP C 0.60; O -0.60; ----------------------------------------------------------------------------- @ 10 -108.326469624 8.60D-07 -8.16D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -108.326469624393 8.60D-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 -20.83504454 -11.57378991 -1.52184615 -0.66413403 -0.45341602 0.17724744 0.23382794 0.40365085 0.57111917 0.70079289 0.78181821 0.82966075 1.14258430 1.34905376 1.66787450 1.74772551 1.81284346 1.93957015 2.12704769 2.26350932 2.41391059 3.10499750 3.37626380 3.64374552 4.03439801 2 B1 -1.17974357 0.18514983 0.42259317 0.62530436 0.95492519 1.09500229 1.60195516 1.86651756 2.16314118 2.28010062 2.63591753 3.28531092 3.73166849 4.28553932 4.56366738 5.31119480 5.65904613 5.80078105 6.32026122 6.49832904 7.98740219 3 B2 -1.17974357 0.18514983 0.42259317 0.62530436 0.95492519 1.09500229 1.60195516 1.86651756 2.16314118 2.28010062 2.63591753 3.28531092 3.73166849 4.28553932 4.56366738 5.31119480 5.65904613 5.80078105 6.32026122 6.49832904 7.98740219 4 A2 0.57111917 1.34905376 1.81284346 2.26350932 3.64374552 4.03439801 5.08481189 5.16675572 5.78375727 7.40241446 8.74363318 9.72616812 11.19532120 12.20691552 15.61211899 23.55706442 E(LUMO) : 0.17724744 au (symmetry 1) - E(HOMO) : -0.45341602 au (symmetry 1) ------------------------------------------ gap : 0.63066346 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.370 0.868 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -108.326469624393 @ Nuclear repulsion: 48.000000000000 @ Electronic energy: -156.326469624393 @ Final gradient norm: 0.000000860433 Date and time (Linux) : Wed Jan 22 14:27:52 2020 Host name : nazare013.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 -0.0216 -0.9970 0.0164 -0.0035 0.0008 0.0306 0.0717 2 C :s -0.0325 -0.0489 -0.9876 0.8110 0.5061 0.2242 0.5324 3 C :s -0.0636 -0.0745 0.1576 0.0138 -0.0492 -1.3829 -0.5459 4 C :s 0.0657 0.1074 0.4422 -0.7136 0.1397 -5.0543 15.9512 5 C :s 0.0111 0.0242 0.2746 -0.3155 0.3804 -6.6255 -4.4395 6 C :pz -0.0474 -0.2757 -0.7635 1.2264 -0.9127 -0.2756 -0.2629 7 C :pz -0.0149 0.1850 0.1870 -0.2559 0.2453 -3.3230 -2.8963 8 C :pz 0.0417 0.1782 0.3187 -0.7191 0.0892 1.4196 14.6069 9 C :pz 0.0120 0.0713 0.1915 -0.3223 0.0971 -1.2501 2.6815 10 C :dxx 0.0027 0.0091 0.0021 -0.0102 0.0091 -0.0315 -0.0665 11 C :dyy 0.0027 0.0091 0.0021 -0.0102 0.0091 -0.0315 -0.0665 12 C :dzz -0.0043 -0.0071 -0.0138 0.0220 -0.0067 -0.0910 -0.0111 13 C :dxx -0.0051 -0.0499 -0.0258 0.1146 -0.0799 0.9103 0.5059 14 C :dyy -0.0051 -0.0499 -0.0258 0.1146 -0.0799 0.9103 0.5059 15 C :dzz -0.0018 0.0095 0.0398 -0.0182 -0.0012 -0.1524 0.7288 16 C :dxx -0.0002 0.0010 -0.0011 -0.0419 -0.0461 1.3228 3.0299 17 C :dyy -0.0002 0.0010 -0.0011 -0.0419 -0.0461 1.3228 3.0299 18 C :dzz 0.0010 0.0042 -0.0002 -0.0566 -0.0623 0.9832 4.2229 19 C :fxxz 0.0001 -0.0109 -0.0079 0.0177 -0.0096 0.0844 -0.0379 20 C :fyyz 0.0001 -0.0109 -0.0079 0.0177 -0.0096 0.0844 -0.0379 21 C :fzzz -0.0011 -0.0110 -0.0053 0.0138 -0.0076 0.0379 0.0193 22 C :fxxz -0.0011 -0.0073 -0.0031 0.0378 0.0065 -0.3537 -1.1318 23 C :fyyz -0.0011 -0.0073 -0.0031 0.0378 0.0065 -0.3537 -1.1318 24 C :fzzz -0.0011 -0.0024 0.0020 0.0230 0.0136 -0.4513 -0.9802 25 C :g500 0.0005 0.0035 0.0015 -0.0063 0.0044 -0.0386 -0.0277 26 C :g500 0.0011 0.0070 0.0031 -0.0126 0.0089 -0.0772 -0.0554 27 C :g500 0.0003 0.0026 -0.0033 -0.0009 0.0026 -0.0249 -0.0498 28 C :g500 0.0005 0.0035 0.0015 -0.0063 0.0044 -0.0386 -0.0277 29 C :g500 0.0003 0.0026 -0.0033 -0.0009 0.0026 -0.0249 -0.0498 31 O :s -1.0017 0.0389 0.0083 0.0033 -0.0011 0.0388 -0.0070 32 O :s -0.0278 -0.0850 -1.0530 0.0785 -0.3557 0.2631 -0.1633 33 O :s 0.0229 0.0323 0.0394 -0.0837 0.0116 0.8740 0.0694 34 O :s 0.0331 0.0284 0.1554 -0.4661 -0.0256 6.1461 3.1490 35 O :s -0.0087 -0.0671 0.1849 0.4898 0.1552 1.1611 -31.4822 36 O :pz 0.0643 0.0935 0.2701 -1.2179 0.0990 0.2403 -0.0445 37 O :pz -0.0542 0.0234 0.0282 -0.0826 0.0420 -0.3613 0.4827 38 O :pz 0.0027 -0.2180 -0.2480 0.7758 -0.2327 -2.4709 -4.1461 39 O :pz -0.0134 -0.0160 -0.0727 0.0048 -0.1114 0.7374 3.7880 42 O :dzz -0.0066 -0.0138 0.0002 0.0117 -0.0107 -0.0337 0.0083 43 O :dxx -0.0028 0.0032 0.0022 -0.0125 0.0057 -0.0436 0.0413 44 O :dyy -0.0028 0.0032 0.0022 -0.0125 0.0057 -0.0436 0.0413 45 O :dzz 0.0313 0.0325 -0.0201 -0.0207 0.0036 0.3528 0.1125 46 O :dxx -0.0033 0.0152 0.0033 -0.0729 0.0126 0.1326 0.7798 47 O :dyy -0.0033 0.0152 0.0033 -0.0729 0.0126 0.1326 0.7798 48 O :dzz -0.0036 0.0287 0.0151 -0.1207 0.0241 0.1353 1.2318 52 O :fxxz -0.0057 0.0146 0.0163 -0.0481 0.0112 0.1353 0.2983 53 O :fyyz -0.0057 0.0146 0.0163 -0.0481 0.0112 0.1353 0.2983 54 O :fzzz -0.0058 0.0140 0.0163 -0.0486 0.0141 0.1140 0.2608 57 O :g500 -0.0019 -0.0021 0.0011 -0.0011 -0.0003 -0.0235 0.0121 59 O :g500 -0.0019 -0.0021 0.0011 -0.0011 -0.0003 -0.0235 0.0121 60 O :g500 -0.0027 -0.0032 0.0016 0.0012 -0.0015 -0.0214 0.0112 Orbital 8 9 10 11 12 13 14 1 C :s -0.0012 -0.0000 0.0367 0.1375 -0.0142 -0.0079 0.0000 2 C :s 0.1735 -0.0000 -0.0863 0.1488 -0.1012 -0.3123 0.0000 3 C :s 5.1826 0.0000 -0.4477 -2.5668 -2.4670 10.0230 -0.0000 4 C :s 38.3000 -0.0000 -13.5950 20.6596 1.2316 72.1538 0.0000 5 C :s -3.1084 0.0000 -8.7949 -5.9282 -0.2526 -1.0239 -0.0000 6 C :pz 0.3609 0.0000 0.2300 0.5257 0.0179 -0.7012 -0.0000 7 C :pz -3.6845 0.0000 -9.3425 -7.1701 1.5031 -5.7198 -0.0000 8 C :pz 20.4805 -0.0000 3.0974 28.9137 0.6611 46.3613 0.0000 9 C :pz -0.9792 -0.0000 -2.2204 2.5451 -0.0110 0.4549 0.0000 10 C :dxx -0.0026 0.1855 -0.0866 -0.1513 0.0656 0.0578 -0.0792 11 C :dyy -0.0026 -0.1855 -0.0866 -0.1513 0.0656 0.0578 0.0792 12 C :dzz 0.0175 0.0000 -0.0746 -0.0756 -0.3188 -0.1387 -0.0000 13 C :dxx 0.5218 -0.8130 2.4273 1.4008 -0.0536 0.5230 -0.6305 14 C :dyy 0.5218 0.8130 2.4273 1.4008 -0.0536 0.5230 0.6305 15 C :dzz -1.2888 0.0000 -1.9503 1.8808 1.8253 -1.4222 -0.0000 16 C :dxx 3.1796 0.7025 3.7824 5.5937 -3.0452 3.5187 -0.6951 17 C :dyy 3.1796 -0.7025 3.7824 5.5937 -3.0452 3.5187 0.6951 18 C :dzz 3.8186 -0.0000 1.1643 8.0297 0.1892 6.5147 0.0000 19 C :fxxz 0.0650 0.0119 0.1944 -0.0363 0.1513 0.1376 -0.1317 20 C :fyyz 0.0650 -0.0119 0.1944 -0.0363 0.1513 0.1376 0.1317 21 C :fzzz -0.0760 0.0000 0.0305 0.0806 0.0958 -0.1495 -0.0000 22 C :fxxz -1.2834 0.1046 -1.1715 -2.3581 0.8372 -2.4399 -0.4829 23 C :fyyz -1.2834 -0.1046 -1.1715 -2.3581 0.8372 -2.4399 0.4829 24 C :fzzz -1.4970 0.0000 -1.7003 -2.0393 1.1029 -2.7253 -0.0000 25 C :g500 -0.0147 0.0839 -0.0946 -0.0738 -0.0013 -0.0050 -0.0013 26 C :g500 -0.0294 0.0000 -0.1892 -0.1476 -0.0026 -0.0100 -0.0000 27 C :g500 0.1258 0.0954 0.0499 -0.1434 -0.1233 0.2025 -0.0689 28 C :g500 -0.0147 -0.0839 -0.0946 -0.0738 -0.0013 -0.0050 0.0013 29 C :g500 0.1258 -0.0954 0.0499 -0.1434 -0.1233 0.2025 0.0689 30 C :g500 0.0984 -0.0000 0.1046 -0.0268 -0.1258 0.1196 0.0000 31 O :s 0.0313 0.0000 0.0401 -0.0032 0.1441 0.0883 -0.0000 32 O :s 0.1691 0.0000 -0.1212 0.1855 0.3744 0.1937 0.0000 33 O :s 0.7633 -0.0000 3.2341 0.3666 -1.9542 0.4921 0.0000 34 O :s -6.3688 -0.0000 18.7051 9.4570 -15.6337 -23.0182 0.0000 35 O :s -40.2005 0.0000 -7.7856 -56.5584 32.0818 -61.0964 -0.0000 36 O :pz -0.2994 -0.0000 -0.1208 0.0358 -0.2368 0.4724 0.0000 37 O :pz -1.3676 0.0000 -0.9739 0.8982 -1.3211 -3.0819 -0.0000 38 O :pz 9.9349 -0.0000 -2.6177 -10.5609 2.7573 21.5845 0.0000 39 O :pz 10.6628 -0.0000 5.5193 5.4957 -7.6449 10.3349 0.0000 40 O :dxx -0.0142 -0.0001 -0.0107 -0.0047 -0.0489 -0.0339 0.0397 41 O :dyy -0.0142 0.0001 -0.0107 -0.0047 -0.0489 -0.0339 -0.0397 42 O :dzz -0.0138 0.0000 -0.0397 0.0220 -0.0938 -0.0707 -0.0000 43 O :dxx -0.0765 0.0053 -0.0235 0.0626 -0.3156 -0.2514 0.0878 44 O :dyy -0.0765 -0.0053 -0.0235 0.0626 -0.3156 -0.2514 -0.0878 45 O :dzz -0.1290 -0.0000 0.6357 0.4146 0.2886 -0.2782 0.0000 46 O :dxx -0.3302 -0.1770 1.5390 1.6472 -4.2048 -2.5279 1.5580 47 O :dyy -0.3302 0.1770 1.5390 1.6472 -4.2048 -2.5279 -1.5580 48 O :dzz -1.6792 0.0000 0.5120 2.9214 -3.3494 -4.5787 -0.0000 49 O :fxxz -0.0183 -0.0007 0.0162 0.0110 0.0168 -0.0423 -0.0195 50 O :fyyz -0.0183 0.0007 0.0162 0.0110 0.0168 -0.0423 0.0195 51 O :fzzz -0.0015 0.0000 -0.0029 -0.0038 -0.0194 -0.0089 -0.0000 52 O :fxxz -0.4609 0.0404 0.2687 0.6915 -0.4159 -1.1147 -0.3147 53 O :fyyz -0.4609 -0.0404 0.2687 0.6915 -0.4159 -1.1147 0.3147 54 O :fzzz -0.4237 0.0000 0.2591 0.5804 -0.4680 -1.0941 -0.0000 55 O :g500 -0.0047 -0.0023 0.0016 -0.0049 -0.0091 -0.0121 0.0129 56 O :g500 -0.0093 0.0000 0.0031 -0.0099 -0.0183 -0.0242 -0.0000 57 O :g500 -0.0167 -0.0047 -0.0325 0.0174 -0.0838 -0.0551 0.0432 58 O :g500 -0.0047 0.0023 0.0016 -0.0049 -0.0091 -0.0121 -0.0129 59 O :g500 -0.0167 0.0047 -0.0325 0.0174 -0.0838 -0.0551 -0.0432 60 O :g500 -0.0157 0.0000 -0.0317 0.0180 -0.0639 -0.0485 -0.0000 Orbital 15 1 C :s -0.0890 2 C :s -0.7149 3 C :s -6.0980 4 C :s 27.1597 5 C :s 7.6883 6 C :pz -0.1038 7 C :pz 19.6638 8 C :pz -17.8001 9 C :pz 1.1641 10 C :dxx 0.2749 11 C :dyy 0.2749 12 C :dzz -0.3741 13 C :dxx -4.6004 14 C :dyy -4.6004 15 C :dzz 6.1482 16 C :dxx -6.2781 17 C :dyy -6.2781 18 C :dzz -3.5278 19 C :fxxz -0.1607 20 C :fyyz -0.1607 21 C :fzzz 0.0901 22 C :fxxz 3.9192 23 C :fyyz 3.9192 24 C :fzzz 4.8597 25 C :g500 0.1758 26 C :g500 0.3516 27 C :g500 -0.2970 28 C :g500 0.1758 29 C :g500 -0.2970 30 C :g500 -0.4285 31 O :s -0.0360 32 O :s -0.3926 33 O :s -6.4374 34 O :s -38.1747 35 O :s 36.7787 36 O :pz 0.0119 37 O :pz 0.4141 38 O :pz 4.7649 39 O :pz -9.0456 42 O :dzz 0.0220 43 O :dxx -0.2141 44 O :dyy -0.2141 45 O :dzz -0.6071 46 O :dxx -5.2970 47 O :dyy -5.2970 48 O :dzz -1.1407 51 O :fzzz -0.0181 52 O :fxxz -0.8687 53 O :fyyz -0.8687 54 O :fzzz -1.0179 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px 1.0726 -0.1623 -0.2641 0.0925 0.5782 -1.0466 -0.3133 2 C :px -0.4295 1.8180 0.5043 -3.8222 1.8384 -2.8649 10.8302 3 C :px -0.3676 -1.6677 -6.9335 1.4449 -16.1711 7.1950 -5.6263 4 C :px -0.2712 2.1526 -1.1700 -2.6377 -1.0451 -0.2077 2.0272 5 C :dxz 0.0529 0.0645 0.0224 -0.2772 -0.3552 -0.3498 0.3628 6 C :dxz -0.2001 0.6213 -0.4632 -1.2110 0.5754 0.2190 3.2626 7 C :dxz 0.0075 0.5359 -0.8297 -2.1117 -3.6913 -0.9959 1.5822 8 C :fxxx 0.0133 -0.0151 0.0271 0.0435 0.0984 0.0164 -0.0988 9 C :fxyy 0.0133 -0.0151 0.0271 0.0435 0.0984 0.0164 -0.0988 10 C :fxzz 0.0147 0.0343 0.0281 -0.0807 0.0062 -0.1276 0.0745 11 C :fxxx -0.0124 0.3325 0.4857 -0.5757 1.2861 -0.8663 1.7194 12 C :fxyy -0.0124 0.3325 0.4857 -0.5757 1.2861 -0.8663 1.7194 13 C :fxzz -0.0256 0.4338 0.4336 -0.8744 0.8400 -1.1818 1.8655 14 C :g500 0.0164 -0.0190 0.0159 0.0062 -0.1122 -0.0624 -0.0769 15 C :g500 0.0164 -0.0190 0.0159 0.0062 -0.1122 -0.0624 -0.0769 16 C :g500 0.0158 -0.0089 0.0193 -0.0201 -0.1641 -0.1185 -0.0928 17 O :px 0.9730 -0.2123 -0.0171 -0.4619 0.3399 0.4224 -0.5325 18 O :px -0.0098 -0.0374 0.2076 0.0186 -0.6585 -0.6780 -0.4403 19 O :px -0.0109 -1.9668 0.4631 5.3919 6.1405 6.0507 -10.0254 20 O :px -0.1790 -1.2997 4.4545 4.3989 5.6842 -0.9677 -3.8535 21 O :dxz -0.0245 0.0032 -0.0048 0.0041 0.0316 0.0801 0.0653 22 O :dxz -0.0867 0.2449 0.0430 -0.5445 -0.4475 -0.6375 1.0713 23 O :dxz -0.0652 0.5145 -0.6149 -1.4030 -0.2285 0.5381 4.9065 24 O :fxxx -0.0017 0.0029 0.0040 -0.0065 -0.0178 -0.0177 0.0092 25 O :fxyy -0.0017 0.0029 0.0040 -0.0065 -0.0178 -0.0177 0.0092 26 O :fxzz 0.0137 -0.0187 0.0022 0.0371 0.0211 0.0264 -0.0969 27 O :fxxx 0.0010 0.0743 0.0678 -0.2152 -0.3954 -0.4643 0.2667 28 O :fxyy 0.0010 0.0743 0.0678 -0.2152 -0.3954 -0.4643 0.2667 29 O :fxzz 0.0126 -0.0016 0.1389 -0.0285 -0.4672 -0.5494 -0.4718 30 O :g500 0.0036 -0.0053 -0.0086 0.0099 0.0333 0.0458 0.0068 31 O :g500 0.0036 -0.0053 -0.0086 0.0099 0.0333 0.0458 0.0068 32 O :g500 -0.0012 0.0027 -0.0128 -0.0082 0.0246 0.0414 0.0712 Orbital 8 9 10 11 1 C :px 0.0000 0.6012 0.7397 0.8488 2 C :px -0.0000 -1.4787 -2.2243 -8.9850 3 C :px 0.0000 -0.6230 17.3596 0.1407 4 C :px -0.0000 -0.8491 0.0772 -0.8565 5 C :dxz 0.0000 -0.2136 1.0510 -1.6633 6 C :dxz -0.0000 -2.2491 -5.7994 2.0749 7 C :dxz -0.0000 -2.1982 2.3224 -1.9516 8 C :fxxx 0.0140 0.0147 -0.1720 0.2375 9 C :fxyy -0.0419 0.0147 -0.1720 0.2375 10 C :fxzz -0.0000 -0.3086 -0.2674 -0.1280 11 C :fxxx -0.2366 -0.1286 -1.9236 -1.1654 12 C :fxyy 0.7097 -0.1286 -1.9236 -1.1654 13 C :fxzz -0.0000 -2.1733 -2.0043 -0.6465 14 C :g500 -0.0232 0.0689 0.4911 -0.4217 15 C :g500 0.0695 0.0689 0.4911 -0.4217 16 C :g500 0.0000 -0.1465 0.4602 -0.4267 17 O :px 0.0000 -0.4559 0.1999 -0.4270 18 O :px -0.0000 0.3632 1.0929 -3.6149 19 O :px 0.0000 8.0615 -4.1647 23.9224 20 O :px -0.0000 1.6543 -4.0406 1.8438 21 O :dxz 0.0000 0.0587 -0.0264 0.0964 22 O :dxz -0.0000 -0.8968 0.1372 -2.2262 23 O :dxz -0.0000 1.3674 1.4386 -4.1348 24 O :fxxx -0.0039 -0.0132 0.0252 -0.0672 25 O :fxyy 0.0118 -0.0132 0.0252 -0.0672 26 O :fxzz 0.0000 0.0241 -0.0351 0.1327 27 O :fxxx 0.0441 -0.2789 0.4494 -1.9434 28 O :fxyy -0.1323 -0.2789 0.4494 -1.9434 29 O :fxzz -0.0000 -0.7109 0.2799 -1.4308 30 O :g500 -0.0046 0.0579 -0.0317 0.0980 31 O :g500 0.0138 0.0579 -0.0317 0.0980 32 O :g500 -0.0000 0.0814 0.0295 0.0163 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py 1.0726 -0.1623 -0.2641 0.0925 0.5782 -1.0466 -0.3133 2 C :py -0.4295 1.8180 0.5043 -3.8222 1.8384 -2.8649 10.8302 3 C :py -0.3676 -1.6677 -6.9335 1.4449 -16.1711 7.1950 -5.6263 4 C :py -0.2712 2.1526 -1.1700 -2.6377 -1.0451 -0.2077 2.0272 5 C :dyz 0.0529 0.0645 0.0224 -0.2772 -0.3552 -0.3498 0.3628 6 C :dyz -0.2001 0.6213 -0.4632 -1.2110 0.5754 0.2190 3.2626 7 C :dyz 0.0075 0.5359 -0.8297 -2.1117 -3.6913 -0.9959 1.5822 8 C :fxxy 0.0133 -0.0151 0.0271 0.0435 0.0984 0.0164 -0.0988 9 C :fyyy 0.0133 -0.0151 0.0271 0.0435 0.0984 0.0164 -0.0988 10 C :fyzz 0.0147 0.0343 0.0281 -0.0807 0.0062 -0.1276 0.0745 11 C :fxxy -0.0124 0.3325 0.4857 -0.5757 1.2861 -0.8663 1.7194 12 C :fyyy -0.0124 0.3325 0.4857 -0.5757 1.2861 -0.8663 1.7194 13 C :fyzz -0.0256 0.4338 0.4336 -0.8744 0.8400 -1.1818 1.8655 14 C :g500 0.0164 -0.0190 0.0159 0.0062 -0.1122 -0.0624 -0.0769 15 C :g500 0.0164 -0.0190 0.0159 0.0062 -0.1122 -0.0624 -0.0769 16 C :g500 0.0158 -0.0089 0.0193 -0.0201 -0.1641 -0.1185 -0.0928 17 O :py 0.9730 -0.2123 -0.0171 -0.4619 0.3399 0.4224 -0.5325 18 O :py -0.0098 -0.0374 0.2076 0.0186 -0.6585 -0.6780 -0.4403 19 O :py -0.0109 -1.9668 0.4631 5.3919 6.1405 6.0507 -10.0254 20 O :py -0.1790 -1.2997 4.4545 4.3989 5.6842 -0.9677 -3.8535 21 O :dyz -0.0245 0.0032 -0.0048 0.0041 0.0316 0.0801 0.0653 22 O :dyz -0.0867 0.2449 0.0430 -0.5445 -0.4475 -0.6375 1.0713 23 O :dyz -0.0652 0.5145 -0.6149 -1.4030 -0.2285 0.5381 4.9065 24 O :fxxy -0.0017 0.0029 0.0040 -0.0065 -0.0178 -0.0177 0.0092 25 O :fyyy -0.0017 0.0029 0.0040 -0.0065 -0.0178 -0.0177 0.0092 26 O :fyzz 0.0137 -0.0187 0.0022 0.0371 0.0211 0.0264 -0.0969 27 O :fxxy 0.0010 0.0743 0.0678 -0.2152 -0.3954 -0.4643 0.2667 28 O :fyyy 0.0010 0.0743 0.0678 -0.2152 -0.3954 -0.4643 0.2667 29 O :fyzz 0.0126 -0.0016 0.1389 -0.0285 -0.4672 -0.5494 -0.4718 30 O :g500 0.0036 -0.0053 -0.0086 0.0099 0.0333 0.0458 0.0068 31 O :g500 0.0036 -0.0053 -0.0086 0.0099 0.0333 0.0458 0.0068 32 O :g500 -0.0012 0.0027 -0.0128 -0.0082 0.0246 0.0414 0.0712 Orbital 8 9 10 11 1 C :py -0.0000 0.6012 0.7397 0.8488 2 C :py -0.0000 -1.4787 -2.2243 -8.9850 3 C :py -0.0000 -0.6230 17.3596 0.1407 4 C :py -0.0000 -0.8491 0.0772 -0.8565 5 C :dyz -0.0000 -0.2136 1.0510 -1.6633 6 C :dyz -0.0000 -2.2491 -5.7994 2.0749 7 C :dyz -0.0000 -2.1982 2.3224 -1.9516 8 C :fxxy -0.0419 0.0147 -0.1720 0.2375 9 C :fyyy 0.0140 0.0147 -0.1720 0.2375 10 C :fyzz -0.0000 -0.3086 -0.2674 -0.1280 11 C :fxxy 0.7097 -0.1286 -1.9236 -1.1654 12 C :fyyy -0.2366 -0.1286 -1.9236 -1.1654 13 C :fyzz -0.0000 -2.1733 -2.0043 -0.6465 14 C :g500 0.0695 0.0689 0.4911 -0.4217 15 C :g500 -0.0232 0.0689 0.4911 -0.4217 16 C :g500 0.0000 -0.1465 0.4602 -0.4267 17 O :py 0.0000 -0.4559 0.1999 -0.4270 18 O :py -0.0000 0.3632 1.0929 -3.6149 19 O :py 0.0000 8.0615 -4.1647 23.9224 20 O :py 0.0000 1.6543 -4.0406 1.8438 21 O :dyz 0.0000 0.0587 -0.0264 0.0964 22 O :dyz -0.0000 -0.8968 0.1372 -2.2262 23 O :dyz -0.0000 1.3674 1.4386 -4.1348 24 O :fxxy 0.0118 -0.0132 0.0252 -0.0672 25 O :fyyy -0.0039 -0.0132 0.0252 -0.0672 26 O :fyzz 0.0000 0.0241 -0.0351 0.1327 27 O :fxxy -0.1323 -0.2789 0.4494 -1.9434 28 O :fyyy 0.0441 -0.2789 0.4494 -1.9434 29 O :fyzz -0.0000 -0.7109 0.2799 -1.4308 30 O :g500 0.0138 0.0579 -0.0317 0.0980 31 O :g500 -0.0046 0.0579 -0.0317 0.0980 32 O :g500 0.0000 0.0814 0.0295 0.0163 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy 0.3709 -0.1584 1.0330 0.4483 -2.3752 -1.1708 0.0000 2 C :dxy -1.6261 -1.2609 -7.6360 -6.7487 9.8508 10.8717 0.0000 3 C :dxy 1.4050 -1.3903 0.6498 -0.9123 -0.9605 0.1311 0.0000 4 C :fxyz 0.0237 -0.2633 -0.2276 -0.4200 -0.2416 0.7908 0.0000 5 C :fxyz 0.2092 -0.9657 -0.0819 -2.9435 0.3128 1.3382 0.0000 6 C :g500 0.1678 -0.0026 0.5960 0.3764 -1.0623 -0.8340 -0.2934 7 C :g500 0.1678 -0.0026 0.5960 0.3764 -1.0623 -0.8340 0.2934 8 C :g500 0.1909 -0.1377 0.5433 0.0639 -1.1010 -0.5748 -0.0000 9 O :dxy -0.0003 0.0793 0.0246 0.0280 -0.0199 -0.0678 0.0000 10 O :dxy 0.0106 0.1756 0.0816 0.4718 -0.2891 -0.4419 -0.0000 11 O :dxy -0.3540 3.1160 1.3706 4.5125 0.3193 -3.4701 -0.0000 12 O :fxyz -0.0013 -0.0390 -0.0350 -0.0580 0.0117 0.1134 0.0000 13 O :fxyz 0.0808 -0.6294 -0.3399 -0.9792 -0.7313 2.1227 0.0000 14 O :g500 -0.0047 0.0258 0.0073 0.0482 -0.0074 -0.0240 0.0121 15 O :g500 -0.0047 0.0258 0.0073 0.0482 -0.0074 -0.0240 -0.0121 16 O :g500 -0.0095 0.0864 0.0544 0.1134 0.0584 -0.2061 0.0000 Orbital 8 9 10 1 C :dxy -1.3770 0.2359 -0.8635 2 C :dxy 1.8739 -2.5600 9.1118 3 C :dxy -0.7870 -0.2268 -0.4229 4 C :fxyz -0.2210 -0.3108 -0.6213 5 C :fxyz -1.5481 -1.1796 0.3432 6 C :g500 -0.5180 0.3196 -1.0534 7 C :g500 -0.5180 0.3196 -1.0534 8 C :g500 -0.7680 -0.9658 -1.1246 9 O :dxy 0.2056 0.0260 0.1037 10 O :dxy 0.7161 1.2154 0.2104 11 O :dxy 2.3605 1.1743 -0.4784 12 O :fxyz -0.0302 -0.1693 -0.1077 13 O :fxyz -1.8353 0.3164 -0.0273 14 O :g500 0.1382 0.0391 0.0224 15 O :g500 0.1382 0.0391 0.0224 16 O :g500 0.2025 0.0044 0.1197 Total CPU time used in SIRIUS : 2.47 seconds Total wall time used in SIRIUS : 0.89 seconds Date and time (Linux) : Wed Jan 22 14:27:52 2020 Host name : nazare013.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 -20.8350 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.5738 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 : -108.6600988960528298 Iter. 1: Coupled cluster CC2 energy : -108.6600929101471706 Iter. 2: Coupled cluster CC2 energy : -108.6612803452098319 Iter. 3: Coupled cluster CC2 energy : -108.6614165550220577 Iter. 4: Coupled cluster CC2 energy : -108.6613761181422717 Iter. 5: Coupled cluster CC2 energy : -108.6613746106322651 Iter. 6: Coupled cluster CC2 energy : -108.6613773365019000 Iter. 7: Coupled cluster CC2 energy : -108.6613773089392367 Iter. 8: Coupled cluster CC2 energy : -108.6613771711338785 Iter. 9: Coupled cluster CC2 energy : -108.6613771796410788 CC2 energy converged to within 0.10D-07 is -108.661377179641 Final 2-norm of the CC vector function: 8.66209772D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.3264696244 Total MP2 energy: -108.6600988961 Total CC2 energy: -108.6613771796 +--------------------------------------------+ ! 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. 56 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3926545004 10.6846724710 2 0.4525134836 12.3135182615 3 0.4973107751 13.5325145743 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.268722679284721 @@ 1 2 -108.208863696074403 @@ 1 3 -108.164066404491493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1171 % Double Excitation Contribution : 2.8829 % ||T1||/||T2|| : 5.8041 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 | | 0.978860 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | -0.045798 | | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.063735 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.070791 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.037345 | | 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.043864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.197096 Printed all double excitations greater than 0.033958 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2324 % Double Excitation Contribution : 2.7676 % ||T1||/||T2|| : 5.9273 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 | | 0.204012 | | 1 1 | 2 3 | 112 | | 0.946938 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.052631 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.087300 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.049099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.197213 Printed all double excitations greater than 0.033272 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5050 % Double Excitation Contribution : 4.4950 % ||T1||/||T2|| : 4.6094 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 | | 0.948347 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 56 56 | 1596 | -0.074373 | | 1 1 1 1 | 3 1 2 2 | 58 56 | 1709 | 0.058278 | | 1 1 1 1 | 2 1 3 2 | 112 56 | 6272 | 0.059160 | | 2 1 2 1 | 3 1 1 2 | 168 56 | 14084 | -0.044095 | | 3 1 3 1 | 3 1 1 2 | 199 56 | 19757 | -0.044095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.195453 Printed all double excitations greater than 0.042403 -------------------------- 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. 56 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3633050320 9.8860328117 2 0.4205623746 11.4440843585 3 0.4692307711 12.7684187967 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.298072147621880 @@ 1 2 -108.240814805078472 @@ 1 3 -108.192146408497209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4329 % Double Excitation Contribution (+/-): 0.1368 % / 0.4302 % ||T1||/||T2|| : 13.2417 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 | | 0.884005 | | 1 1 | 2 3 | 112 | | 0.418484 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.022385 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.015465 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.021587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199432 Printed all double excitations greater than 0.015061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2657 % Double Excitation Contribution (+/-): 0.1505 % / 0.5838 % ||T1||/||T2|| : 11.6267 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 | | -0.428879 | | 1 1 | 2 3 | 112 | | 0.867420 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.041947 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.024699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.199264 Printed all double excitations greater than 0.017139 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6911 % Double Excitation Contribution (+/-): 0.4180 % / 0.8909 % ||T1||/||T2|| : 8.6832 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 | | 0.955419 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | 0.024713 | | 1 1 1 1 | 2 1 3 2 | 112 56 | (+) 6272 | 0.023183 | | 1 1 1 1 | 2 1 3 2 | 112 56 | (-) 6272 | 0.026450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.198687 Printed all double excitations greater than 0.022882 ******************************************************************************* -------------------------- 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. 32 Start vector guessed from diagonal ... selected element no. 64 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3833039637 10.4302314266 2 0.5090069067 13.8507825049 3 0.5890710971 16.0294399491 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.278073215897933 @@ 2 2 -108.152370272897457 @@ 2 3 -108.072306082580155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5878 % Double Excitation Contribution : 3.4122 % ||T1||/||T2|| : 5.3204 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 | | 0.973336 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.080686 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.090519 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.043462 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.057807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196558 Printed all double excitations greater than 0.036944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3448 % Double Excitation Contribution : 4.6552 % ||T1||/||T2|| : 4.5256 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 | | 0.953329 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.075617 | | 2 1 1 1 | 12 44 2 1 | 43 44 | 7095 | 0.052347 | | 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.047975 | | 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.057632 | | 1 1 2 1 | 8 44 1 1 | 101 44 | 7153 | -0.047733 | | 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.049709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.195289 Printed all double excitations greater than 0.043152 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2515 % Double Excitation Contribution : 2.7485 % ||T1||/||T2|| : 5.9484 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 | | 0.958008 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.034595 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.047678 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.061278 | | 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | -0.041406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.197232 Printed all double excitations greater than 0.033157 ******************************************************************************* -------------------------- 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. 32 Start vector guessed from diagonal ... selected element no. 64 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3608176683 9.8183482013 2 0.5059185142 13.7667430694 3 0.5377526370 14.6329936149 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.300559511359609 @@ 2 2 -108.155458665418962 @@ 2 3 -108.123624542656145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3626 % Double Excitation Contribution (+/-): 0.1228 % / 0.5146 % ||T1||/||T2|| : 12.4850 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 | | 0.960153 | | 2 1 | 3 3 | 65 | | 0.221372 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.022602 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.032727 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.022988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199362 Printed all double excitations greater than 0.015968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4122 % Double Excitation Contribution (+/-): 0.4591 % / 1.1287 % ||T1||/||T2|| : 7.8729 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 | | 0.961053 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.034740 | | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | -0.027315 | | 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.028732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.198406 Printed all double excitations greater than 0.025201 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3093 % Double Excitation Contribution (+/-): 0.1515 % / 0.5392 % ||T1||/||T2|| : 11.9912 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 | | 0.897169 | | 2 1 | 3 3 | 65 | | -0.334186 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.025765 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.024762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.199308 Printed all double excitations greater than 0.016621 ******************************************************************************* -------------------------- 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. 32 Start vector guessed from diagonal ... selected element no. 64 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3833039637 10.4302314266 2 0.5090069067 13.8507825049 3 0.5890710971 16.0294399491 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.278073215897734 @@ 3 2 -108.152370272897230 @@ 3 3 -108.072306082579288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5878 % Double Excitation Contribution : 3.4122 % ||T1||/||T2|| : 5.3204 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 | | 0.973336 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.080686 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.090519 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.043462 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.057807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196558 Printed all double excitations greater than 0.036944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3448 % Double Excitation Contribution : 4.6552 % ||T1||/||T2|| : 4.5256 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 | | 0.953329 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.075617 | | 3 1 1 1 | 12 44 2 1 | 43 44 | 7095 | 0.052347 | | 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.049709 | | 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.057632 | | 4 1 2 1 | 8 44 1 1 | 101 44 | 7153 | -0.047733 | | 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | -0.047975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.195289 Printed all double excitations greater than 0.043152 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2515 % Double Excitation Contribution : 2.7485 % ||T1||/||T2|| : 5.9484 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 | | 0.958008 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.034595 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.047678 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.061278 | | 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | -0.041406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.197232 Printed all double excitations greater than 0.033157 ******************************************************************************* -------------------------- 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. 32 Start vector guessed from diagonal ... selected element no. 64 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3608176683 9.8183482014 2 0.5059185142 13.7667430694 3 0.5377526370 14.6329936149 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.300559511359495 @@ 3 2 -108.155458665418749 @@ 3 3 -108.123624542655335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3626 % Double Excitation Contribution (+/-): 0.1228 % / 0.5146 % ||T1||/||T2|| : 12.4850 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 | | 0.960153 | | 3 1 | 3 3 | 65 | | 0.221372 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.022602 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.032727 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.022988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199362 Printed all double excitations greater than 0.015968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4122 % Double Excitation Contribution (+/-): 0.4591 % / 1.1287 % ||T1||/||T2|| : 7.8729 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 | | 0.961053 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.034740 | | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | -0.027315 | | 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.028732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.198406 Printed all double excitations greater than 0.025201 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3093 % Double Excitation Contribution (+/-): 0.1515 % / 0.5392 % ||T1||/||T2|| : 11.9912 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 | | 0.897169 | | 3 1 | 3 3 | 65 | | -0.334186 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.025765 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.024762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.199308 Printed all double excitations greater than 0.016621 ******************************************************************************* -------------------------- 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. 17 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6886951285 18.7403477442 2 0.8171459256 22.2356717367 3 1.0175465548 27.6888502554 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.972682051176378 @@ 4 2 -107.844231254057149 @@ 4 3 -107.643830624796692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8762 % Double Excitation Contribution : 3.1238 % ||T1||/||T2|| : 5.5689 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 | | 0.978498 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.048616 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.062311 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.060244 | | 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.048245 | | 4 1 1 1 | 10 13 1 2 | 10 68 | 34276 | -0.046757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196851 Printed all double excitations greater than 0.035349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6796 % Double Excitation Contribution : 4.3204 % ||T1||/||T2|| : 4.7059 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 | | 0.966490 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 10 34 1 1 | 58 34 | 30584 | -0.065731 | | 3 1 2 1 | 12 34 1 1 | 60 34 | 30586 | 0.046003 | | 3 1 2 1 | 16 34 1 1 | 64 34 | 30590 | 0.041896 | | 3 1 2 1 | 12 35 1 1 | 60 35 | 30696 | -0.048069 | | 2 1 3 1 | 12 35 1 1 | 91 35 | 30727 | -0.048069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.195632 Printed all double excitations greater than 0.041571 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2704 % Double Excitation Contribution : 4.7296 % ||T1||/||T2|| : 4.4881 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 | | -0.677324 | | 3 2 | 1 1 | 49 | | -0.677324 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.048115 | | 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.048115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.195213 Printed all double excitations greater than 0.043495 ******************************************************************************* -------------------------- 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. 17 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6744053253 18.3515024208 2 0.8164794630 22.2175363673 3 1.0129679396 27.5642597956 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.986971854311705 @@ 4 2 -107.844897716638002 @@ 4 3 -107.648409240084959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3974 % Double Excitation Contribution (+/-): 0.1150 % / 0.4876 % ||T1||/||T2|| : 12.8428 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 | | 0.990772 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.022915 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.027956 | | 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.019308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199396 Printed all double excitations greater than 0.015526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5102 % Double Excitation Contribution (+/-): 0.4108 % / 1.0790 % ||T1||/||T2|| : 8.1316 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 | | 0.981693 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 10 34 1 1 | 58 34 | (-) 30584 | 0.031916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198505 Printed all double excitations greater than 0.024412 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3242 % Double Excitation Contribution (+/-): 0.5757 % / 1.1001 % ||T1||/||T2|| : 7.6599 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 | | -0.683756 | | 3 2 | 1 1 | 49 | | -0.683756 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 33 1 | (-) 33 | 0.005541 | | 3 2 1 1 | 5 1 2 1 | 36 1 | (-) 36 | 0.006841 | | 3 2 1 1 | 3 1 3 1 | 65 1 | (-) 65 | -0.007164 | | 3 2 1 1 | 5 1 3 1 | 67 1 | (-) 67 | 0.005460 | | 3 2 1 1 | 1 2 1 2 | 1 33 | (-) 5249 | -0.005541 | | 3 2 1 1 | 1 5 1 2 | 1 36 | (-) 5741 | -0.006841 | | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.009569 | | 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | 0.009584 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.009569 | | 3 2 1 1 | 1 3 1 3 | 1 65 | (-) 10497 | 0.007164 | | 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | -0.009584 | | 3 2 1 1 | 1 5 1 3 | 1 67 | (-) 10825 | -0.005460 | | 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.006168 | | 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.006165 | | 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | 0.005931 | | 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | -0.005931 | | 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.006165 | | 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.006168 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | -0.006418 | | 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.008569 | | 4 1 1 1 | 3 45 2 2 | 19 100 | (-) 37805 | -0.005245 | | 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | 0.009944 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.018841 | | 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.024041 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.006320 | | 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.005212 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | 0.016316 | | 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | -0.019850 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.006640 | | 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.007844 | | 4 1 1 1 | 1 46 2 2 | 17 101 | (+) 37913 | -0.007424 | | 4 1 1 1 | 1 46 2 2 | 17 101 | (-) 37913 | 0.008736 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | -0.006418 | | 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.008569 | | 4 1 1 1 | 16 54 1 3 | 16 164 | (-) 44842 | -0.005245 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | 0.009944 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.018841 | | 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.024041 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.006320 | | 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.005212 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | 0.016316 | | 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | -0.019850 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.006640 | | 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.007844 | | 4 1 1 1 | 14 55 1 3 | 14 165 | (+) 44950 | -0.007424 | | 4 1 1 1 | 14 55 1 3 | 14 165 | (-) 44950 | 0.008736 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.017967 | | 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.019837 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.017389 | | 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.018765 | | 3 1 2 1 | 18 45 1 2 | 66 100 | (+) 37852 | -0.005260 | | 3 1 2 1 | 18 45 1 2 | 66 100 | (-) 37852 | 0.005262 | | 3 1 2 1 | 20 45 1 2 | 68 100 | (+) 37854 | -0.009282 | | 3 1 2 1 | 20 45 1 2 | 68 100 | (-) 37854 | 0.009503 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.014407 | | 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.015752 | | 3 1 2 1 | 29 45 1 2 | 77 100 | (+) 37863 | 0.006595 | | 3 1 2 1 | 29 45 1 2 | 77 100 | (-) 37863 | -0.006996 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.012766 | | 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.015764 | | 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | 0.009183 | | 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.010488 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.017967 | | 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.019837 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.017389 | | 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.018765 | | 3 1 2 1 | 15 54 1 3 | 63 164 | (+) 44889 | -0.005260 | | 3 1 2 1 | 15 54 1 3 | 63 164 | (-) 44889 | 0.005262 | | 3 1 2 1 | 17 54 1 3 | 65 164 | (+) 44891 | -0.009282 | | 3 1 2 1 | 17 54 1 3 | 65 164 | (-) 44891 | 0.009503 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.014407 | | 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.015752 | | 3 1 2 1 | 26 54 1 3 | 74 164 | (+) 44900 | 0.006595 | | 3 1 2 1 | 26 54 1 3 | 74 164 | (-) 44900 | -0.006996 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.011458 | | 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.014083 | | 3 1 2 1 | 14 55 1 3 | 62 165 | (-) 44998 | 0.008712 | | 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.008995 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.011458 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.012186 | | 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.014083 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | -0.008139 | | 2 1 3 1 | 17 46 1 2 | 96 101 | (-) 37992 | 0.008712 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | 0.008773 | | 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.008995 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.012766 | | 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.015764 | | 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | 0.009183 | | 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.010488 | | 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.012186 | | 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | 0.008139 | | 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | -0.008773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198317 Printed all double excitations greater than 0.005178 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 : -108.6613771796410788 Iter. 1: Coupled cluster CCSD energy : -108.6659391490950100 Iter. 2: Coupled cluster CCSD energy : -108.6694214305078958 Iter. 3: Coupled cluster CCSD energy : -108.6694970961866744 Iter. 4: Coupled cluster CCSD energy : -108.6694388588707909 Iter. 5: Coupled cluster CCSD energy : -108.6694425102448065 Iter. 6: Coupled cluster CCSD energy : -108.6694426386220442 Iter. 7: Coupled cluster CCSD energy : -108.6694422398612687 Iter. 8: Coupled cluster CCSD energy : -108.6694422642448075 Iter. 9: Coupled cluster CCSD energy : -108.6694422714398769 CCSD energy converged to within 0.10D-07 is -108.669442271440 Final 2-norm of the CC vector function: 9.24740028D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.3264696244 Total RSTAR energy: -108.6613771796 Total CCSD energy: -108.6694422714 +--------------------------------------------+ ! 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 0.3925851562 10.6827855213 2 0.4508958528 12.2695002889 3 0.5069658592 13.7952427768 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.276857115210916 @@ 1 2 -108.218546418653304 @@ 1 3 -108.162476412210694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3190 % Double Excitation Contribution : 3.6810 % ||T1||/||T2|| : 5.1153 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 | | 0.974345 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | -0.043817 | | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.066704 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.085601 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.050509 | | 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.058969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196284 Printed all double excitations greater than 0.038372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2218 % Double Excitation Contribution : 3.7782 % ||T1||/||T2|| : 5.0465 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 | | 0.948182 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.066312 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.101375 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.077800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.196185 Printed all double excitations greater than 0.038875 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6424 % Double Excitation Contribution : 4.3576 % ||T1||/||T2|| : 4.6849 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 | | 0.953460 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 56 56 | 1596 | -0.064759 | | 1 1 1 1 | 3 1 2 2 | 58 56 | 1709 | 0.053948 | | 1 1 1 1 | 7 1 2 2 | 62 56 | 1947 | 0.044651 | | 1 1 1 1 | 2 1 3 2 | 112 56 | 6272 | 0.060893 | | 1 1 1 1 | 6 1 3 2 | 116 56 | 6726 | -0.046391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.195594 Printed all double excitations greater than 0.041750 -------------------------- 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 0.3635171729 9.8918054574 2 0.4203768422 11.4390357663 3 0.4746812484 12.9167338286 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.305925098586243 @@ 1 2 -108.249065429231038 @@ 1 3 -108.194761022999984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3220 % Double Excitation Contribution (+/-): 0.1285 % / 0.5496 % ||T1||/||T2|| : 12.1031 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 | | 0.883636 | | 1 1 | 2 3 | 112 | | 0.417710 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.024506 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.017689 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.025659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.199321 Printed all double excitations greater than 0.016469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1090 % Double Excitation Contribution (+/-): 0.1349 % / 0.7561 % ||T1||/||T2|| : 10.5467 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 | | -0.426424 | | 1 1 | 2 3 | 112 | | 0.866694 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.047096 | | 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.018883 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.029707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.199107 Printed all double excitations greater than 0.018879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7602 % Double Excitation Contribution (+/-): 0.3674 % / 0.8724 % ||T1||/||T2|| : 8.9252 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 | | 0.950757 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 2 | 112 56 | (+) 6272 | 0.026024 | | 1 1 1 1 | 2 1 3 2 | 112 56 | (-) 6272 | 0.028847 | | 1 1 1 1 | 6 1 3 2 | 116 56 | (-) 6726 | -0.023233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.198756 Printed all double excitations greater than 0.022269 ******************************************************************************* -------------------------- 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 0.3818626782 10.3910120525 2 0.5177257668 14.0880347552 3 0.5878657828 15.9966416808 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.287579593219078 @@ 2 2 -108.151716504663298 @@ 2 3 -108.081576488597108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6109 % Double Excitation Contribution : 4.3891 % ||T1||/||T2|| : 4.6673 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 | | 0.968027 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.085435 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.104179 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.053969 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.076396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195562 Printed all double excitations greater than 0.041900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5502 % Double Excitation Contribution : 4.4498 % ||T1||/||T2|| : 4.6339 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 | | 0.951534 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.063428 | | 2 1 1 1 | 12 44 2 1 | 43 44 | 7095 | 0.046267 | | 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.061455 | | 1 1 2 1 | 8 44 1 1 | 101 44 | 7153 | -0.053873 | | 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.043563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.195500 Printed all double excitations greater than 0.042189 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4354 % Double Excitation Contribution : 3.5646 % ||T1||/||T2|| : 5.2013 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 | | 0.954158 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.038419 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.051517 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.074303 | | 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.041552 | | 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | -0.052919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.196403 Printed all double excitations greater than 0.037760 ******************************************************************************* -------------------------- 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 0.3594652651 9.7815474389 2 0.5133666743 13.9694178157 3 0.5368802092 14.6092536471 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.309977006336680 @@ 2 2 -108.156075597111879 @@ 2 3 -108.132562062245043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1596 % Double Excitation Contribution (+/-): 0.1097 % / 0.7306 % ||T1||/||T2|| : 10.8626 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 | | 0.958997 | | 2 1 | 3 3 | 65 | | 0.222693 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.028242 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.040505 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019903 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.031195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018334 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5262 % Double Excitation Contribution (+/-): 0.3754 % / 1.0984 % ||T1||/||T2|| : 8.1762 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 | | 0.950600 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.029644 | | 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.030786 | | 1 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | 0.026860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.198521 Printed all double excitations greater than 0.024280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0982 % Double Excitation Contribution (+/-): 0.1468 % / 0.7550 % ||T1||/||T2|| : 10.4827 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 | | 0.890818 | | 2 1 | 3 3 | 65 | | -0.332172 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.031207 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.031002 | | 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.019655 | | 4 1 3 1 | 1 33 1 2 | 149 88 | (-) 14417 | 0.021190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.199096 Printed all double excitations greater than 0.018993 ******************************************************************************* -------------------------- 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 0.3818626782 10.3910120525 2 0.5177257668 14.0880347552 3 0.5878657828 15.9966416808 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.287579593219093 @@ 3 2 -108.151716504663270 @@ 3 3 -108.081576488596866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6109 % Double Excitation Contribution : 4.3891 % ||T1||/||T2|| : 4.6673 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 | | 0.968027 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.085435 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.104179 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.053969 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.076396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195562 Printed all double excitations greater than 0.041900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5502 % Double Excitation Contribution : 4.4498 % ||T1||/||T2|| : 4.6339 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 | | 0.951534 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.063428 | | 3 1 1 1 | 12 44 2 1 | 43 44 | 7095 | 0.046267 | | 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.043563 | | 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.061455 | | 4 1 2 1 | 8 44 1 1 | 101 44 | 7153 | -0.053873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.195500 Printed all double excitations greater than 0.042189 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4354 % Double Excitation Contribution : 3.5646 % ||T1||/||T2|| : 5.2013 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 | | 0.954158 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.038419 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.051517 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.074303 | | 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.041552 | | 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | -0.052919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.196403 Printed all double excitations greater than 0.037760 ******************************************************************************* -------------------------- 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 0.3594652651 9.7815474389 2 0.5133666743 13.9694178157 3 0.5368802092 14.6092536471 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.309977006336737 @@ 3 2 -108.156075597111837 @@ 3 3 -108.132562062244816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1596 % Double Excitation Contribution (+/-): 0.1097 % / 0.7306 % ||T1||/||T2|| : 10.8626 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 | | 0.958997 | | 3 1 | 3 3 | 65 | | 0.222693 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.028242 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.040505 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019903 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.031195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199158 Printed all double excitations greater than 0.018334 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5262 % Double Excitation Contribution (+/-): 0.3754 % / 1.0984 % ||T1||/||T2|| : 8.1762 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 | | 0.950600 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.029644 | | 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.030786 | | 4 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | 0.026860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.198521 Printed all double excitations greater than 0.024280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0982 % Double Excitation Contribution (+/-): 0.1468 % / 0.7550 % ||T1||/||T2|| : 10.4827 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 | | 0.890818 | | 3 1 | 3 3 | 65 | | -0.332172 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.031207 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.031002 | | 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.019655 | | 1 1 3 1 | 40 33 1 2 | 149 88 | (-) 14417 | 0.021190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.199096 Printed all double excitations greater than 0.018993 ******************************************************************************* -------------------------- 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 0.6841190715 18.6158268993 2 0.8198210494 22.3084655576 3 1.0126558615 27.5557677200 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.985323199964782 @@ 4 2 -107.849621222076465 @@ 4 3 -107.656786409929381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2416 % Double Excitation Contribution : 4.7584 % ||T1||/||T2|| : 4.4738 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 | | 0.970200 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.055767 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.047370 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.047370 | | 3 2 1 1 | 3 3 3 3 | 65 65 | 10561 | -0.044510 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.073879 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.079659 | | 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.057676 | | 4 1 1 1 | 10 13 1 2 | 10 68 | 34276 | -0.060914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.195184 Printed all double excitations greater than 0.043628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9817 % Double Excitation Contribution : 5.0183 % ||T1||/||T2|| : 4.3505 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 | | 0.962772 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 35 1 1 | 4 35 | 30640 | 0.046275 | | 3 1 2 1 | 10 34 1 1 | 58 34 | 30584 | -0.060032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.194917 Printed all double excitations greater than 0.044803 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.8159 % Double Excitation Contribution : 24.1841 % ||T1||/||T2|| : 1.7706 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 | | -0.600841 | | 3 2 | 1 1 | 49 | | -0.600841 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.318602 | | 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.110943 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.163777 | | 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.110943 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.163777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.174145 Printed all double excitations greater than 0.098355 ******************************************************************************* -------------------------- 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 0.6707669288 18.2524966149 2 0.8187672515 22.2797902586 3 1.0160443932 27.6479743567 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.998675342638705 @@ 4 2 -107.850675019957905 @@ 4 3 -107.653397878278511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1002 % Double Excitation Contribution (+/-): 0.1118 % / 0.7879 % ||T1||/||T2|| : 10.4948 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 | | 0.989098 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.031260 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.038866 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.021811 | | 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.027886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.199098 Printed all double excitations greater than 0.018971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3756 % Double Excitation Contribution (+/-): 0.3568 % / 1.2676 % ||T1||/||T2|| : 7.7822 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 | | 0.980121 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 10 34 1 1 | 58 34 | (-) 30584 | 0.029298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198369 Printed all double excitations greater than 0.025490 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7775 % Double Excitation Contribution (+/-): 0.4612 % / 1.7613 % ||T1||/||T2|| : 6.6329 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 | | -0.679236 | | 3 2 | 1 1 | 49 | | -0.679236 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.039868 | | 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | 0.035163 | | 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.039868 | | 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | -0.035163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.197765 Printed all double excitations greater than 0.029816 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 : -108.6694422714398769 Iter. 1: Coupled cluster CC3 energy : -108.6777227040126235 Iter. 2: Coupled cluster CC3 energy : -108.6778182759892388 Iter. 3: Coupled cluster CC3 energy : -108.6779561047697626 Iter. 4: Coupled cluster CC3 energy : -108.6779776311022943 Iter. 5: Coupled cluster CC3 energy : -108.6779724245961347 Iter. 6: Coupled cluster CC3 energy : -108.6779722210613670 Iter. 7: Coupled cluster CC3 energy : -108.6779726463313835 Iter. 8: Coupled cluster CC3 energy : -108.6779725939626360 Iter. 9: Coupled cluster CC3 energy : -108.6779725937564223 CC3 energy converged to within 0.10D-07 is -108.677972593756 Final 2-norm of the CC vector function: 3.47090845D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.3264696244 Total RSTAR energy: -108.6694422714 Total CC3 energy: -108.6779725938 +--------------------------------------------+ ! 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= 0.506966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3916350406 10.6569315594 2 0.4496749595 12.2362780930 3 0.5029406545 13.6857113850 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.286337553174633 @@ 1 2 -108.228297634240391 @@ 1 3 -108.175031939234842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4201 % Double Excitation Contribution : 4.5799 % ||T1||/||T2|| : 4.5645 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 | | 0.969800 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | -0.058612 | | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.077168 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.095031 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.055873 | | 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.062046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195366 Printed all double excitations greater than 0.042801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5499 % Double Excitation Contribution : 4.4501 % ||T1||/||T2|| : 4.6337 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 | | 0.944874 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.071658 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.110765 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.081780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.195499 Printed all double excitations greater than 0.042190 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0389 % Double Excitation Contribution : 5.9611 % ||T1||/||T2|| : 3.9718 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 | | 0.943015 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 56 56 | 1596 | -0.083632 | | 1 1 1 1 | 3 1 2 2 | 58 56 | 1709 | 0.065678 | | 1 1 1 1 | 7 1 2 2 | 62 56 | 1947 | 0.051192 | | 1 1 1 1 | 2 1 3 2 | 112 56 | 6272 | 0.083469 | | 1 1 1 1 | 6 1 3 2 | 116 56 | 6726 | -0.055539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.193947 Printed all double excitations greater than 0.048831 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= 0.502941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391633 10.656884 2 0.449672 12.236207 3 0.502942 13.685760 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.175030149523721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4202 % Double Excitation Contribution : 4.5798 % ||T1||/||T2|| : 4.5645 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 | | 0.969801 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | -0.058609 | | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.077168 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.095030 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.055873 | | 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.062046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195367 Printed all double excitations greater than 0.042801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5499 % Double Excitation Contribution : 4.4501 % ||T1||/||T2|| : 4.6337 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 | | 0.944871 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.071658 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.110764 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.081779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.195499 Printed all double excitations greater than 0.042190 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0414 % Double Excitation Contribution : 5.9586 % ||T1||/||T2|| : 3.9727 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 | | 0.943037 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 56 56 | 1596 | -0.083601 | | 1 1 1 1 | 3 1 2 2 | 58 56 | 1709 | 0.065659 | | 1 1 1 1 | 7 1 2 2 | 62 56 | 1947 | 0.051184 | | 1 1 1 1 | 2 1 3 2 | 112 56 | 6272 | 0.083440 | | 1 1 1 1 | 6 1 3 2 | 116 56 | 6726 | -0.055531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.193950 Printed all double excitations greater than 0.048821 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= 0.449672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391641 10.657095 2 0.449675 12.236283 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.228297444458065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4392 % Double Excitation Contribution : 4.5608 % ||T1||/||T2|| : 4.5745 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 | | 0.969900 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | -0.058259 | | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.076935 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.094826 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.055780 | | 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.062001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195386 Printed all double excitations greater than 0.042712 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5634 % Double Excitation Contribution : 4.4366 % ||T1||/||T2|| : 4.6411 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 | | 0.944939 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.071542 | | 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.110558 | | 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.081726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.195513 Printed all double excitations greater than 0.042127 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.391641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391647 10.657265 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.286325307218789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4580 % Double Excitation Contribution : 4.5420 % ||T1||/||T2|| : 4.5844 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 | | 0.969997 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | -0.057908 | | 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.076710 | | 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.094618 | | 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.055687 | | 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.061951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.195405 Printed all double excitations greater than 0.042624 -------------------------- 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= 0.474681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3639937111 9.9047727217 2 0.4206770524 11.4472049009 3 0.4729997927 12.8709790908 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.313978882693803 @@ 1 2 -108.257295541364783 @@ 1 3 -108.204972801041833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1744 % Double Excitation Contribution (+/-): 0.1644 % / 0.6612 % ||T1||/||T2|| : 10.9601 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 | | 0.885945 | | 1 1 | 2 3 | 112 | | 0.410610 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.028335 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.018997 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.027473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.018173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8984 % Double Excitation Contribution (+/-): 0.1744 % / 0.9273 % ||T1||/||T2|| : 9.4749 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 | | -0.412424 | | 1 1 | 2 3 | 112 | | 0.873021 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.053603 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.031365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.198895 Printed all double excitations greater than 0.020992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3147 % Double Excitation Contribution (+/-): 0.5218 % / 1.1635 % ||T1||/||T2|| : 7.6378 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 | | 0.950132 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | 0.026117 | | 1 1 1 1 | 2 1 3 2 | 112 56 | (+) 6272 | 0.035496 | | 1 1 1 1 | 2 1 3 2 | 112 56 | (-) 6272 | 0.038430 | | 1 1 1 1 | 6 1 3 2 | 116 56 | (-) 6726 | -0.027698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.198308 Printed all double excitations greater than 0.025964 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= 0.473000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363992 9.904722 2 0.420675 11.447139 3 0.472995 12.870836 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.204978054491320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1744 % Double Excitation Contribution (+/-): 0.1644 % / 0.6612 % ||T1||/||T2|| : 10.9600 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 | | 0.885947 | | 1 1 | 2 3 | 112 | | 0.410605 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.028336 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.018997 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.027473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.018173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8984 % Double Excitation Contribution (+/-): 0.1744 % / 0.9273 % ||T1||/||T2|| : 9.4749 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 | | -0.412420 | | 1 1 | 2 3 | 112 | | 0.873023 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.053603 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.031365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.198895 Printed all double excitations greater than 0.020992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3147 % Double Excitation Contribution (+/-): 0.5218 % / 1.1635 % ||T1||/||T2|| : 7.6378 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 | | 0.950132 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | 0.026117 | | 1 1 1 1 | 2 1 3 2 | 112 56 | (+) 6272 | 0.035495 | | 1 1 1 1 | 2 1 3 2 | 112 56 | (-) 6272 | 0.038430 | | 1 1 1 1 | 6 1 3 2 | 116 56 | (-) 6726 | -0.027698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.198308 Printed all double excitations greater than 0.025964 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= 0.420675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363977 9.904330 2 0.420657 11.446669 Converged root to diff. 0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.257315244929444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1767 % Double Excitation Contribution (+/-): 0.1638 % / 0.6594 % ||T1||/||T2|| : 10.9758 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 | | 0.885914 | | 1 1 | 2 3 | 112 | | 0.410710 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.028265 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.018976 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.027447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.199175 Printed all double excitations greater than 0.018147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9020 % Double Excitation Contribution (+/-): 0.1736 % / 0.9244 % ||T1||/||T2|| : 9.4906 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 | | -0.412659 | | 1 1 | 2 3 | 112 | | 0.872940 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.053490 | | 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.031339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.198899 Printed all double excitations greater than 0.020958 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.363977 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.363965 9.903986 Converged root to diff. 0.000013 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.314007800149497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1794 % Double Excitation Contribution (+/-): 0.1631 % / 0.6574 % ||T1||/||T2|| : 10.9940 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 | | 0.885946 | | 1 1 | 2 3 | 112 | | 0.410685 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.028189 | | 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.018954 | | 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.027418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.199178 Printed all double excitations greater than 0.018117 ******************************************************************************* -------------------------- 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= 0.587866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3812312410 10.3738297719 2 0.5142444983 13.9933046206 3 0.5868070276 15.9678314838 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.296741352748981 @@ 2 2 -108.163728095474241 @@ 2 3 -108.091165566205433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6779 % Double Excitation Contribution : 5.3221 % ||T1||/||T2|| : 4.2178 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 | | 0.962710 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.097067 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.115082 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.058029 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.080143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.194605 Printed all double excitations greater than 0.046139 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8349 % Double Excitation Contribution : 6.1651 % ||T1||/||T2|| : 3.9013 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 | | 0.942366 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.083805 | | 2 1 1 1 | 12 44 2 1 | 43 44 | 7095 | 0.058522 | | 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.083159 | | 1 1 2 1 | 8 44 1 1 | 101 44 | 7153 | -0.064464 | | 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.050942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.193737 Printed all double excitations greater than 0.049659 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6215 % Double Excitation Contribution : 4.3785 % ||T1||/||T2|| : 4.6732 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 | | 0.949206 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.043405 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.059415 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.084129 | | 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.045126 | | 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | -0.056327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.195573 Printed all double excitations greater than 0.041850 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= 0.586807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381231 10.373818 2 0.514244 13.993278 3 0.586807 15.967829 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.091165647007173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6779 % Double Excitation Contribution : 5.3221 % ||T1||/||T2|| : 4.2178 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 | | 0.962710 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.097067 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.115082 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.058029 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.080143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.194605 Printed all double excitations greater than 0.046139 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8349 % Double Excitation Contribution : 6.1651 % ||T1||/||T2|| : 3.9013 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 | | 0.942367 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.083805 | | 2 1 1 1 | 12 44 2 1 | 43 44 | 7095 | 0.058522 | | 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.083159 | | 1 1 2 1 | 8 44 1 1 | 101 44 | 7153 | -0.064464 | | 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.050942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.193737 Printed all double excitations greater than 0.049659 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6215 % Double Excitation Contribution : 4.3785 % ||T1||/||T2|| : 4.6732 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 | | 0.949206 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.043405 | | 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.059415 | | 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.084129 | | 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.045126 | | 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | -0.056327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.195573 Printed all double excitations greater than 0.041850 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= 0.514244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381221 10.373540 2 0.514284 13.994372 Converged root to diff. -0.000040 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.163688859979800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7040 % Double Excitation Contribution : 5.2960 % ||T1||/||T2|| : 4.2287 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 | | 0.962862 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.096742 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.114764 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.057938 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.080066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.194632 Printed all double excitations greater than 0.046026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8858 % Double Excitation Contribution : 6.1142 % ||T1||/||T2|| : 3.9186 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 | | 0.942651 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.083164 | | 2 1 1 1 | 12 44 2 1 | 43 44 | 7095 | 0.058168 | | 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.082395 | | 1 1 2 1 | 8 44 1 1 | 101 44 | 7153 | -0.064194 | | 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.050790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.193789 Printed all double excitations greater than 0.049454 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.381221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381207 10.373159 Converged root to diff. 0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.296766020811276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7472 % Double Excitation Contribution : 5.2528 % ||T1||/||T2|| : 4.2471 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 | | 0.963095 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.096203 | | 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.114239 | | 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.057785 | | 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.079936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.194676 Printed all double excitations greater than 0.045838 ******************************************************************************* -------------------------- 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= 0.536880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3599198305 9.7939167925 2 0.5104337889 13.8896099440 3 0.5363455681 14.5947053228 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.318052763257043 @@ 2 2 -108.167538804837193 @@ 2 3 -108.141627025659275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9708 % Double Excitation Contribution (+/-): 0.1422 % / 0.8870 % ||T1||/||T2|| : 9.8062 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 | | 0.957974 | | 2 1 | 3 3 | 65 | | 0.222700 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.032072 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.044975 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021422 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.032890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9276 % Double Excitation Contribution (+/-): 0.5402 % / 1.5322 % ||T1||/||T2|| : 6.8741 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 | | 0.951801 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.039428 | | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | -0.030107 | | 2 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | -0.030744 | | 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.041821 | | 1 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | 0.032402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.197917 Printed all double excitations greater than 0.028792 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8951 % Double Excitation Contribution (+/-): 0.1768 % / 0.9281 % ||T1||/||T2|| : 9.4608 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 | | 0.893723 | | 2 1 | 3 3 | 65 | | -0.332671 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.036437 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.035031 | | 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.021656 | | 4 1 3 1 | 1 33 1 2 | 149 88 | (-) 14417 | 0.022671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.198892 Printed all double excitations greater than 0.021023 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= 0.536346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359919 9.793897 2 0.510432 13.889557 3 0.536345 14.594692 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.141627501902803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9708 % Double Excitation Contribution (+/-): 0.1422 % / 0.8870 % ||T1||/||T2|| : 9.8061 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 | | 0.957974 | | 2 1 | 3 3 | 65 | | 0.222699 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.032072 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.044975 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021422 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.032890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9276 % Double Excitation Contribution (+/-): 0.5402 % / 1.5322 % ||T1||/||T2|| : 6.8741 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 | | 0.951802 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.039428 | | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | -0.030107 | | 2 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | -0.030744 | | 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.041821 | | 1 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | 0.032402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.197917 Printed all double excitations greater than 0.028792 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8951 % Double Excitation Contribution (+/-): 0.1768 % / 0.9281 % ||T1||/||T2|| : 9.4609 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 | | 0.893724 | | 2 1 | 3 3 | 65 | | -0.332671 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.036437 | | 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.035031 | | 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.021656 | | 4 1 3 1 | 1 33 1 2 | 149 88 | (-) 14417 | 0.022671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.198892 Printed all double excitations greater than 0.021023 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= 0.510432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359910 9.793645 2 0.510445 13.889908 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.167527866338389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9725 % Double Excitation Contribution (+/-): 0.1419 % / 0.8856 % ||T1||/||T2|| : 9.8146 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 | | 0.957992 | | 2 1 | 3 3 | 65 | | 0.222673 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.032034 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.044931 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021411 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.032878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198970 Printed all double excitations greater than 0.020273 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9332 % Double Excitation Contribution (+/-): 0.5386 % / 1.5282 % ||T1||/||T2|| : 6.8836 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 | | 0.951847 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.039328 | | 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | -0.030044 | | 2 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | -0.030662 | | 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.041727 | | 1 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | 0.032363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.197922 Printed all double excitations greater than 0.028753 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.359910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359855 9.792156 Converged root to diff. 0.000055 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.318117470824589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9827 % Double Excitation Contribution (+/-): 0.1401 % / 0.8772 % ||T1||/||T2|| : 9.8640 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 | | 0.958065 | | 2 1 | 3 3 | 65 | | 0.222577 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.031818 | | 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.044673 | | 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021344 | | 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.032807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198980 Printed all double excitations greater than 0.020172 ******************************************************************************* -------------------------- 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= 0.587866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3812312410 10.3738297719 2 0.5142444983 13.9933046206 3 0.5868070276 15.9678314838 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.296741352749208 @@ 3 2 -108.163728095474468 @@ 3 3 -108.091165566204822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6779 % Double Excitation Contribution : 5.3221 % ||T1||/||T2|| : 4.2178 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 | | 0.962710 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.097067 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.115082 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.058029 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.080143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.194605 Printed all double excitations greater than 0.046139 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8349 % Double Excitation Contribution : 6.1651 % ||T1||/||T2|| : 3.9013 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 | | 0.942366 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.083805 | | 3 1 1 1 | 12 44 2 1 | 43 44 | 7095 | 0.058522 | | 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.050942 | | 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.083159 | | 4 1 2 1 | 8 44 1 1 | 101 44 | 7153 | -0.064464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.193737 Printed all double excitations greater than 0.049659 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6215 % Double Excitation Contribution : 4.3785 % ||T1||/||T2|| : 4.6732 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 | | 0.949206 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.043405 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.059415 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.084129 | | 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.045126 | | 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | -0.056327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.195573 Printed all double excitations greater than 0.041850 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= 0.586807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381231 10.373818 2 0.514244 13.993278 3 0.586807 15.967829 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.091165647006562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6779 % Double Excitation Contribution : 5.3221 % ||T1||/||T2|| : 4.2178 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 | | 0.962710 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.097067 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.115082 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.058029 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.080143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.194605 Printed all double excitations greater than 0.046139 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8349 % Double Excitation Contribution : 6.1651 % ||T1||/||T2|| : 3.9013 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 | | 0.942367 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.083805 | | 3 1 1 1 | 12 44 2 1 | 43 44 | 7095 | 0.058522 | | 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.050942 | | 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.083159 | | 4 1 2 1 | 8 44 1 1 | 101 44 | 7153 | -0.064464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.193737 Printed all double excitations greater than 0.049659 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6215 % Double Excitation Contribution : 4.3785 % ||T1||/||T2|| : 4.6732 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 | | 0.949206 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.043405 | | 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.059415 | | 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.084129 | | 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.045126 | | 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | -0.056327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.195573 Printed all double excitations greater than 0.041850 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= 0.514244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381221 10.373540 2 0.514284 13.994372 Converged root to diff. -0.000040 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.163688859980013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7040 % Double Excitation Contribution : 5.2960 % ||T1||/||T2|| : 4.2287 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 | | 0.962862 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.096742 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.114764 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.057938 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.080066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.194632 Printed all double excitations greater than 0.046026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8858 % Double Excitation Contribution : 6.1142 % ||T1||/||T2|| : 3.9186 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 | | 0.942651 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.083164 | | 3 1 1 1 | 12 44 2 1 | 43 44 | 7095 | 0.058168 | | 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.050790 | | 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.082395 | | 4 1 2 1 | 8 44 1 1 | 101 44 | 7153 | -0.064194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.193789 Printed all double excitations greater than 0.049454 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.381221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381207 10.373159 Converged root to diff. 0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.296766020811489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7472 % Double Excitation Contribution : 5.2528 % ||T1||/||T2|| : 4.2471 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 | | 0.963095 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.096203 | | 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.114239 | | 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.057785 | | 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.079936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.194676 Printed all double excitations greater than 0.045838 ******************************************************************************* -------------------------- 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= 0.536880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3599198305 9.7939167925 2 0.5104337889 13.8896099440 3 0.5363455681 14.5947053228 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.318052763257171 @@ 3 2 -108.167538804837420 @@ 3 3 -108.141627025659133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9708 % Double Excitation Contribution (+/-): 0.1422 % / 0.8870 % ||T1||/||T2|| : 9.8062 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 | | 0.957974 | | 3 1 | 3 3 | 65 | | 0.222700 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.032072 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.044975 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021422 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.032890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9276 % Double Excitation Contribution (+/-): 0.5402 % / 1.5322 % ||T1||/||T2|| : 6.8741 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 | | 0.951801 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.039428 | | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | -0.030107 | | 3 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | -0.030744 | | 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.041821 | | 4 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | 0.032402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.197917 Printed all double excitations greater than 0.028792 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8951 % Double Excitation Contribution (+/-): 0.1768 % / 0.9281 % ||T1||/||T2|| : 9.4608 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 | | 0.893723 | | 3 1 | 3 3 | 65 | | -0.332671 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.036437 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.035031 | | 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.021656 | | 1 1 3 1 | 40 33 1 2 | 149 88 | (-) 14417 | 0.022671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.198892 Printed all double excitations greater than 0.021023 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= 0.536346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359919 9.793897 2 0.510432 13.889557 3 0.536345 14.594692 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.141627501902647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9708 % Double Excitation Contribution (+/-): 0.1422 % / 0.8870 % ||T1||/||T2|| : 9.8061 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 | | 0.957974 | | 3 1 | 3 3 | 65 | | 0.222699 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.032072 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.044975 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021422 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.032890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9276 % Double Excitation Contribution (+/-): 0.5402 % / 1.5322 % ||T1||/||T2|| : 6.8741 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 | | 0.951802 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.039428 | | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | -0.030107 | | 3 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | -0.030744 | | 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.041821 | | 4 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | 0.032402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.197917 Printed all double excitations greater than 0.028792 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8951 % Double Excitation Contribution (+/-): 0.1768 % / 0.9281 % ||T1||/||T2|| : 9.4609 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 | | 0.893724 | | 3 1 | 3 3 | 65 | | -0.332671 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.036437 | | 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.035031 | | 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.021656 | | 1 1 3 1 | 40 33 1 2 | 149 88 | (-) 14417 | 0.022671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.198892 Printed all double excitations greater than 0.021023 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= 0.510432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359910 9.793645 2 0.510445 13.889908 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.167527866338617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9725 % Double Excitation Contribution (+/-): 0.1419 % / 0.8856 % ||T1||/||T2|| : 9.8146 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 | | 0.957992 | | 3 1 | 3 3 | 65 | | 0.222673 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.032034 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.044931 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021411 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.032878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198970 Printed all double excitations greater than 0.020273 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9332 % Double Excitation Contribution (+/-): 0.5386 % / 1.5282 % ||T1||/||T2|| : 6.8836 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 | | 0.951847 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.039328 | | 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | -0.030044 | | 3 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | -0.030662 | | 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.041727 | | 4 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | 0.032363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.197922 Printed all double excitations greater than 0.028753 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.359910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.359855 9.792156 Converged root to diff. 0.000055 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.318117470824717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9827 % Double Excitation Contribution (+/-): 0.1401 % / 0.8772 % ||T1||/||T2|| : 9.8640 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 | | 0.958065 | | 3 1 | 3 3 | 65 | | 0.222577 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.031818 | | 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.044673 | | 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021344 | | 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.032807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198980 Printed all double excitations greater than 0.020172 ******************************************************************************* -------------------------- 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= 1.012656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6826582774 18.5760766698 2 0.8156232650 22.1942380343 3 0.9540176356 25.9601404263 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.995314316381453 @@ 4 2 -107.862349328762150 @@ 4 3 -107.723954958122007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8897 % Double Excitation Contribution : 6.1103 % ||T1||/||T2|| : 3.9199 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 | | 0.962873 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.075868 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.057856 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.057856 | | 3 2 1 1 | 3 3 3 3 | 65 65 | 10561 | -0.049590 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.082982 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.087103 | | 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.061198 | | 4 1 1 1 | 10 13 1 2 | 10 68 | 34276 | -0.062914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.193793 Printed all double excitations greater than 0.049438 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9646 % Double Excitation Contribution : 8.0354 % ||T1||/||T2|| : 3.3830 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 | | 0.946850 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 63 32 | 5147 | -0.069524 | | 3 2 1 1 | 1 1 2 3 | 32 63 | 10200 | -0.069524 | | 4 1 1 1 | 4 35 1 1 | 4 35 | 30640 | 0.062578 | | 3 1 2 1 | 10 34 1 1 | 58 34 | 30584 | -0.079376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.191796 Printed all double excitations greater than 0.056693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.9904 % Double Excitation Contribution : 91.0096 % ||T1||/||T2|| : 0.3143 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 | | -0.187083 | | 3 2 | 1 1 | 49 | | -0.187083 | | 4 1 | 1 2 | 17 | | -0.090414 | | 4 1 | 1 3 | 33 | | -0.083002 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 63 32 | 5147 | -0.293105 | | 3 2 1 1 | 1 1 2 3 | 32 63 | 10200 | -0.293105 | | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.702435 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.250983 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.250983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.059968 Printed all double excitations greater than 0.190798 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= 0.954018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.682673 18.576465 2 0.815694 22.196163 3 0.956080 26.016251 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= 0.956080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.682672 18.576463 2 0.815694 22.196172 3 0.956010 26.014353 Converged root to diff. 0.000070 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.721962674661739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9209 % Double Excitation Contribution : 6.0791 % ||T1||/||T2|| : 3.9306 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 | | 0.963039 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.075309 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.057649 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.057649 | | 3 2 1 1 | 3 3 3 3 | 65 65 | 10561 | -0.049527 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.082798 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.086938 | | 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.061147 | | 4 1 1 1 | 10 13 1 2 | 10 68 | 34276 | -0.062889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.193826 Printed all double excitations greater than 0.049312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0683 % Double Excitation Contribution : 7.9317 % ||T1||/||T2|| : 3.4070 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 | | 0.947383 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 63 32 | 5147 | -0.068040 | | 3 2 1 1 | 1 1 2 3 | 32 63 | 10200 | -0.068040 | | 4 1 1 1 | 4 35 1 1 | 4 35 | 30640 | 0.062123 | | 3 1 2 1 | 10 34 1 1 | 58 34 | 30584 | -0.078912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.191905 Printed all double excitations greater than 0.056326 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.4971 % Double Excitation Contribution : 90.5029 % ||T1||/||T2|| : 0.3239 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 | | -0.194033 | | 3 2 | 1 1 | 49 | | -0.194033 | | 4 1 | 1 2 | 17 | | -0.088087 | | 4 1 | 1 3 | 33 | | -0.082575 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 63 32 | 5147 | -0.286976 | | 3 2 1 1 | 1 1 2 3 | 32 63 | 10200 | -0.286976 | | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.702205 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.253041 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.253041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.061635 Printed all double excitations greater than 0.190266 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= 0.815694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.682708 18.577422 2 0.815836 22.200039 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= 0.815836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.682708 18.577422 2 0.815836 22.200040 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.862136111630221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9899 % Double Excitation Contribution : 6.0101 % ||T1||/||T2|| : 3.9546 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 | | 0.963405 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.074087 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.057172 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.057172 | | 3 2 1 1 | 3 3 3 3 | 65 65 | 10561 | -0.049378 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.082385 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.086579 | | 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.061033 | | 4 1 1 1 | 10 13 1 2 | 10 68 | 34276 | -0.062837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.193897 Printed all double excitations greater than 0.049031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2856 % Double Excitation Contribution : 7.7144 % ||T1||/||T2|| : 3.4587 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 | | 0.948501 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 63 32 | 5147 | -0.064980 | | 3 2 1 1 | 1 1 2 3 | 32 63 | 10200 | -0.064980 | | 4 1 1 1 | 4 35 1 1 | 4 35 | 30640 | 0.061226 | | 3 1 2 1 | 10 34 1 1 | 58 34 | 30584 | -0.077898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.192131 Printed all double excitations greater than 0.055550 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.682708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.682741 18.578322 Converged root to diff. -0.000033 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.995231814689291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0485 % Double Excitation Contribution : 5.9515 % ||T1||/||T2|| : 3.9752 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 | | 0.963712 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.073067 | | 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.056760 | | 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.056760 | | 3 2 1 1 | 3 3 3 3 | 65 65 | 10561 | -0.049238 | | 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.082021 | | 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.086274 | | 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.060927 | | 4 1 1 1 | 10 13 1 2 | 10 68 | 34276 | -0.062794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.193957 Printed all double excitations greater than 0.048792 ******************************************************************************* -------------------------- 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= 1.016044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6708698697 18.2552977806 2 0.8146196320 22.1669277926 3 0.9793738995 26.6501194645 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.007102724006700 @@ 4 2 -107.863352961708941 @@ 4 3 -107.698598694258038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8772 % Double Excitation Contribution (+/-): 0.1452 % / 0.9776 % ||T1||/||T2|| : 9.3841 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 | | 0.987745 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.036057 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.043491 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.023663 | | 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.029455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198874 Printed all double excitations greater than 0.021193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3480 % Double Excitation Contribution (+/-): 0.5113 % / 2.1406 % ||T1||/||T2|| : 6.0587 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 | | 0.974518 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 63 32 | (-) 5147 | 0.040961 | | 3 2 1 1 | 1 1 2 3 | 32 63 | (-) 10200 | -0.040961 | | 3 1 2 1 | 10 34 1 1 | 58 34 | (-) 30584 | 0.039724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197330 Printed all double excitations greater than 0.032570 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.3281 % Double Excitation Contribution (+/-): 4.0733 % / 89.5986 % ||T1||/||T2|| : 0.2599 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 | | 0.063676 | | 3 2 | 1 1 | 49 | | 0.063676 | | 4 1 | 1 2 | 17 | | 0.221155 | | 4 1 | 2 2 | 18 | | 0.061932 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 63 32 | (-) 5147 | -0.576592 | | 3 2 1 1 | 1 3 3 2 | 63 34 | (-) 5475 | -0.219671 | | 3 2 1 1 | 1 1 2 3 | 32 63 | (-) 10200 | 0.576592 | | 3 2 1 1 | 3 1 2 3 | 34 63 | (-) 10202 | 0.219671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9068 Printed all single excitations greater than 0.050311 Printed all double excitations greater than 0.193569 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= 0.979374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670859 18.255005 2 0.814665 22.168174 3 0.981807 26.716321 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= 0.981807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670862 18.255091 2 0.814672 22.168363 3 0.981649 26.712038 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= 0.981649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670862 18.255086 2 0.814672 22.168351 3 0.981660 26.712314 Converged root to diff. -0.000010 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.696313088344823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8799 % Double Excitation Contribution (+/-): 0.1447 % / 0.9753 % ||T1||/||T2|| : 9.3958 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 | | 0.987761 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.036001 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.043436 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.023646 | | 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.029440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021167 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3709 % Double Excitation Contribution (+/-): 0.5091 % / 2.1200 % ||T1||/||T2|| : 6.0857 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 | | 0.974638 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 63 32 | (-) 5147 | 0.040323 | | 3 2 1 1 | 1 1 2 3 | 32 63 | (-) 10200 | -0.040323 | | 3 1 2 1 | 10 34 1 1 | 58 34 | (-) 30584 | 0.039540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197353 Printed all double excitations greater than 0.032429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.3171 % Double Excitation Contribution (+/-): 4.1258 % / 89.5571 % ||T1||/||T2|| : 0.2597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 80 | | 0.068165 | | 3 2 | 1 1 | 49 | | 0.068165 | | 4 1 | 1 2 | 17 | | 0.218069 | | 4 1 | 2 2 | 18 | | 0.061715 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 63 32 | (-) 5147 | -0.575482 | | 3 2 1 1 | 1 3 3 2 | 63 34 | (-) 5475 | -0.220705 | | 3 2 1 1 | 1 1 2 3 | 32 63 | (-) 10200 | 0.575482 | | 3 2 1 1 | 3 1 2 3 | 34 63 | (-) 10202 | 0.220705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9058 Printed all single excitations greater than 0.050268 Printed all double excitations greater than 0.193580 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= 0.814672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670818 18.253894 2 0.814867 22.173672 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= 0.814867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670819 18.253900 2 0.814868 22.173689 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.863104474658670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8935 % Double Excitation Contribution (+/-): 0.1426 % / 0.9639 % ||T1||/||T2|| : 9.4536 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 | | 0.987837 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.035700 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.043141 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.023552 | | 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.029367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198890 Printed all double excitations greater than 0.021038 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4661 % Double Excitation Contribution (+/-): 0.4989 % / 2.0350 % ||T1||/||T2|| : 6.2021 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 | | 0.975128 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 2 | 63 32 | (-) 5147 | 0.037711 | | 3 2 1 1 | 1 1 2 3 | 32 63 | (-) 10200 | -0.037711 | | 3 1 2 1 | 10 34 1 1 | 58 34 | (-) 30584 | 0.038856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197450 Printed all double excitations greater than 0.031836 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.670819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.670789 18.253089 Converged root to diff. 0.000030 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.007183887647088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9033 % Double Excitation Contribution (+/-): 0.1411 % / 0.9557 % ||T1||/||T2|| : 9.4963 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 | | 0.987887 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.035484 | | 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.042930 | | 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.023485 | | 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.029316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198900 Printed all double excitations greater than 0.020945 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.3264696244 Total MP2 energy: -108.6600988961 Total CC2 energy: -108.6613771796 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3926545 | 10.68467 | 86177.701 | 97.12 | | ^1A1 | 2 | 0.4525135 | 12.31352 | 99315.229 | 97.23 | | ^1A1 | 3 | 0.4973108 | 13.53251 | 109147.098 | 95.51 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3633050 | 9.88603 | 79736.237 | 99.43 | | ^3A1 | 2 | 0.4205624 | 11.44408 | 92302.771 | 99.27 | | ^3A1 | 3 | 0.4692308 | 12.76842 | 102984.250 | 98.69 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3833040 | 10.43023 | 84125.495 | 96.59 | | ^1B1 | 2 | 0.5090069 | 13.85078 | 111714.102 | 95.34 | | ^1B1 | 3 | 0.5890711 | 16.02944 | 129286.161 | 97.25 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3608177 | 9.81835 | 79190.324 | 99.36 | | ^3B1 | 2 | 0.5059185 | 13.76674 | 111036.278 | 98.41 | | ^3B1 | 3 | 0.5377526 | 14.63299 | 118023.061 | 99.31 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3833040 | 10.43023 | 84125.495 | 96.59 | | ^1B2 | 2 | 0.5090069 | 13.85078 | 111714.102 | 95.34 | | ^1B2 | 3 | 0.5890711 | 16.02944 | 129286.161 | 97.25 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3608177 | 9.81835 | 79190.324 | 99.36 | | ^3B2 | 2 | 0.5059185 | 13.76674 | 111036.278 | 98.41 | | ^3B2 | 3 | 0.5377526 | 14.63299 | 118023.061 | 99.31 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6886951 | 18.74035 | 151151.108 | 96.88 | | ^1A2 | 2 | 0.8171459 | 22.23567 | 179342.799 | 95.68 | | ^1A2 | 3 | 1.0175466 | 27.68885 | 223325.653 | 95.27 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6744053 | 18.35150 | 148014.859 | 99.40 | | ^3A2 | 2 | 0.8164795 | 22.21754 | 179196.528 | 98.51 | | ^3A2 | 3 | 1.0129679 | 27.56426 | 222320.763 | 98.32 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -108.2687226793 2 ^1A1 -108.2088636961 3 ^1A1 -108.1640664045 1 ^3A1 -108.2980721476 2 ^3A1 -108.2408148051 3 ^3A1 -108.1921464085 1 ^1B1 -108.2780732159 2 ^1B1 -108.1523702729 3 ^1B1 -108.0723060826 1 ^3B1 -108.3005595114 2 ^3B1 -108.1554586654 3 ^3B1 -108.1236245427 1 ^1B2 -108.2780732159 2 ^1B2 -108.1523702729 3 ^1B2 -108.0723060826 1 ^3B2 -108.3005595114 2 ^3B2 -108.1554586654 3 ^3B2 -108.1236245427 1 ^1A2 -107.9726820512 2 ^1A2 -107.8442312541 3 ^1A2 -107.6438306248 1 ^3A2 -107.9869718543 2 ^3A2 -107.8448977166 3 ^3A2 -107.6484092401 Total SCF energy: -108.3264696244 Total RSTAR energy: -108.6613771796 Total CCSD energy: -108.6694422714 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3925852 | 10.68279 | 86162.482 | 96.32 | | ^1A1 | 2 | 0.4508959 | 12.26950 | 98960.200 | 96.22 | | ^1A1 | 3 | 0.5069659 | 13.79524 | 111266.144 | 95.64 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3635172 | 9.89181 | 79782.797 | 99.32 | | ^3A1 | 2 | 0.4203768 | 11.43904 | 92262.052 | 99.11 | | ^3A1 | 3 | 0.4746812 | 12.91673 | 104180.491 | 98.76 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3818627 | 10.39101 | 83809.170 | 95.61 | | ^1B1 | 2 | 0.5177258 | 14.08803 | 113627.671 | 95.55 | | ^1B1 | 3 | 0.5878658 | 15.99664 | 129021.625 | 96.44 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3594653 | 9.78155 | 78893.506 | 99.16 | | ^3B1 | 2 | 0.5133667 | 13.96942 | 112670.961 | 98.53 | | ^3B1 | 3 | 0.5368802 | 14.60925 | 117831.585 | 99.10 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3818627 | 10.39101 | 83809.170 | 95.61 | | ^1B2 | 2 | 0.5177258 | 14.08803 | 113627.671 | 95.55 | | ^1B2 | 3 | 0.5878658 | 15.99664 | 129021.625 | 96.44 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3594653 | 9.78155 | 78893.506 | 99.16 | | ^3B2 | 2 | 0.5133667 | 13.96942 | 112670.961 | 98.53 | | ^3B2 | 3 | 0.5368802 | 14.60925 | 117831.585 | 99.10 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6841191 | 18.61583 | 150146.780 | 95.24 | | ^1A2 | 2 | 0.8198210 | 22.30847 | 179929.921 | 94.98 | | ^1A2 | 3 | 1.0126559 | 27.55577 | 222252.270 | 75.82 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6707669 | 18.25250 | 147216.323 | 99.10 | | ^3A2 | 2 | 0.8187673 | 22.27979 | 179698.639 | 98.38 | | ^3A2 | 3 | 1.0160444 | 27.64797 | 222995.967 | 97.78 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -108.2768571152 2 ^1A1 -108.2185464187 3 ^1A1 -108.1624764122 1 ^3A1 -108.3059250986 2 ^3A1 -108.2490654292 3 ^3A1 -108.1947610230 1 ^1B1 -108.2875795932 2 ^1B1 -108.1517165047 3 ^1B1 -108.0815764886 1 ^3B1 -108.3099770063 2 ^3B1 -108.1560755971 3 ^3B1 -108.1325620622 1 ^1B2 -108.2875795932 2 ^1B2 -108.1517165047 3 ^1B2 -108.0815764886 1 ^3B2 -108.3099770063 2 ^3B2 -108.1560755971 3 ^3B2 -108.1325620622 1 ^1A2 -107.9853232000 2 ^1A2 -107.8496212221 3 ^1A2 -107.6567864099 1 ^3A2 -107.9986753426 2 ^3A2 -107.8506750200 3 ^3A2 -107.6533978783 Total SCF energy: -108.3264696244 Total RSTAR energy: -108.6694422714 Total CC3 energy: -108.6779725938 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3916473 | 10.65726 | 85956.643 | 95.46 | | ^1A1 | 2 | 0.4496751 | 12.23628 | 98692.287 | 95.56 | | ^1A1 | 3 | 0.5029424 | 13.68576 | 110383.107 | 94.04 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3639648 | 9.90399 | 79881.038 | 99.18 | | ^3A1 | 2 | 0.4206573 | 11.44667 | 92323.616 | 98.90 | | ^3A1 | 3 | 0.4729945 | 12.87084 | 103810.301 | 98.31 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3812066 | 10.37316 | 83665.171 | 94.75 | | ^1B1 | 2 | 0.5142837 | 13.99437 | 112872.232 | 93.89 | | ^1B1 | 3 | 0.5868069 | 15.96783 | 128789.237 | 95.62 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3598551 | 9.79216 | 78979.070 | 98.98 | | ^3B1 | 2 | 0.5104447 | 13.88991 | 112029.667 | 97.93 | | ^3B1 | 3 | 0.5363451 | 14.59469 | 117714.140 | 98.90 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3812066 | 10.37316 | 83665.171 | 94.75 | | ^1B2 | 2 | 0.5142837 | 13.99437 | 112872.232 | 93.89 | | ^1B2 | 3 | 0.5868069 | 15.96783 | 128789.237 | 95.62 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3598551 | 9.79216 | 78979.070 | 98.98 | | ^3B2 | 2 | 0.5104447 | 13.88991 | 112029.667 | 97.93 | | ^3B2 | 3 | 0.5363451 | 14.59469 | 117714.140 | 98.90 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6827408 | 18.57832 | 149844.279 | 94.05 | | ^1A2 | 2 | 0.8158365 | 22.20004 | 179055.410 | 92.29 | | ^1A2 | 3 | 0.9560099 | 26.01435 | 209819.923 | 9.50 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6707887 | 18.25309 | 147221.103 | 98.90 | | ^3A2 | 2 | 0.8148681 | 22.17369 | 178842.878 | 97.47 | | ^3A2 | 3 | 0.9816595 | 26.71231 | 215449.356 | 6.32 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -108.2863253072 2 ^1A1 -108.2282974445 3 ^1A1 -108.1750301495 1 ^3A1 -108.3140078001 2 ^3A1 -108.2573152449 3 ^3A1 -108.2049780545 1 ^1B1 -108.2967660208 2 ^1B1 -108.1636888600 3 ^1B1 -108.0911656470 1 ^3B1 -108.3181174708 2 ^3B1 -108.1675278663 3 ^3B1 -108.1416275019 1 ^1B2 -108.2967660208 2 ^1B2 -108.1636888600 3 ^1B2 -108.0911656470 1 ^3B2 -108.3181174708 2 ^3B2 -108.1675278663 3 ^3B2 -108.1416275019 1 ^1A2 -107.9952318147 2 ^1A2 -107.8621361116 3 ^1A2 -107.7219626747 1 ^3A2 -108.0071838876 2 ^3A2 -107.8631044747 3 ^3A2 -107.6963130883 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 33754.479 8494.761 Date and time (Linux) : Wed Jan 22 16:49:27 2020 Host name : nazare013.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 9 hours 22 minutes 42 seconds Total wall time used in DALTON: 2 hours 21 minutes 37 seconds Date and time (Linux) : Wed Jan 22 16:49:27 2020 Host name : nazare013.cluster